-------------------------------------------------------------------------------- D E F I N I N G G R O U P S f o r T A R G E T -------------------------------------------------------------------------------- Groups summary for TARGET: MODEL contains 1024 atoms CALPHA contains 131 atoms BACKBONE contains 524 atoms LIGAND contains 497 atoms RECEPTOR contains 527 atoms INTERFACE contains 652 atoms INTERFACE LIGAND contains 366 atoms INTERFACE RECEPTOR contains 286 atoms TARGET INTERFACE RECEPTOR residues are ASP 102B SER 103B SER 104B LYS 105B VAL 106B PRO 107B VAL 108B LYS 109B LEU 110B ALA 111B LYS 112B VAL 113B GLU 132B PHE 133B MET 134B ASP 135B ASP 136B THR 137B SER 138B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B GLU 151B ASP 152B ASP 153B ILE 154B LEU 155B VAL 156B LEU 157B LEU 158B GLU 159B SER 160B GLU 161B DSSKVPVKLAKVEFMDDTSRNVKGPVEDDILVLLESE TARGET INTERFACE LIGAND residues are MET 1A SER 2A VAL 3A ALA 4A ASP 5A PHE 6A TYR 7A SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A SER 19A LYS 20A ILE 25A ASN 27A PHE 28A ASP 29A SER 30A SER 31A ASN 32A SER 33A ILE 34A LEU 35A GLN 36A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A LYS 53A ASP 54A LEU 55A ARG 56A ILE 57A LEU 58A PRO 59A LYS 60A ASN 61A ILE 63A MET 64A MSVADFYSNVEVLLNDSKINFDSSNSILQIVTKDIKDLRILPKNIM -------------------------------------------------------------------------------- D E F I N I N G M A T C H I N G C H A I N S -------------------------------------------------------------------------------- Chain names: A B Renamed to : A B Matching the following chains: LIGAND: Target: A Prediction: A RECEPTOR: Target: B Prediction: B Through alignments: LIGAND: 0 10 20 30 40 50 60 T A: --MSVADFYGSNVEVLLNNDSKARGVITNFDSSNSILQLRLANDSTKSIVTKDIKDLRILPKNEIM P A: MGMSVADFYGSNVEVLLNNDSKARGVITNFDSSNSILQLRLANDSTKSIVTKDIKDLRILPKNEIM RECEPTOR: 0 10 20 30 40 50 60 T B: -DSSKVPVKLAKVIKVLGRTGSRGGVTQVRVEFMDDTSRSIIRNVKGPVREDDILVLLESEREARRLR P B: MDSSKVPVKLAKVIKVLGRTGSRGGVTQVRVEFMDDTSRSIIRNVKGPVREDDILVLLESEREA-RLR Alternative match returns: "ABAB" -------------------------------------------------------------------------------- C O N S E R V A T I O N o f S E Q U E N C E -------------------------------------------------------------------------------- (I)nterface residues (T)arget sequence (C)ommon residues (S)tructurally invariant residues I A: MSVADFY.SNVEVLLN.DSK....I.NFDSSNSILQ..........IVTKDIKDLRILPKN.IM T A: MSVADFYGSNVEVLLNNDSKARGVITNFDSSNSILQLRLANDSTKSIVTKDIKDLRILPKNEIM C A: -SVADFYGSNVEVLLNNDSKARGVITNFDSSNSILQLRLANDSTKSIVTKDIKDLRIL------ S A: .......FYGSNVEVLLN..SKARGVITNFD...SILQLRL...STKSIVTK.............. I B: DSSKVPVKLAKV..................EFMDDTSR....NVKGPV.EDDILVLLESE....... T B: DSSKVPVKLAKVIKVLGRTGSRGGVTQVRVEFMDDTSRSIIRNVKGPVREDDILVLLESEREARRLR C B: ---------AKVIKVLGRTGSRGGVTQVRVEFMDDTSRSIIRNVKGPVREDDILVL----------- S B: .....PAEVIEVL........VMQVKCRI........ILTRNVMGPIR.................... -------------------------------------------------------------------------------- S E Q U E N C E I D E N T I T Y A N A L Y S I S -------------------------------------------------------------------------------- LIGAND PREDICTION CHAIN A with TARGET CHAIN A: 100.00 % RECEPTOR PREDICTION CHAIN B with TARGET CHAIN B: 100.00 % -------------------------------------------------------------------------------- D E F I N I N G G R O U P S f o r P R E D I C T I O N -------------------------------------------------------------------------------- Groups summary for PREDICTION: MODEL contains 1035 atoms CALPHA contains 133 atoms BACKBONE contains 532 atoms LIGAND contains 510 atoms RECEPTOR contains 525 atoms INTERFACE contains 675 atoms INTERFACE LIGAND contains 373 atoms INTERFACE RECEPTOR contains 302 atoms PREDICTION INTERFACE RECEPTOR residues are ASP 2B SER 3B SER 4B LYS 5B VAL 6B PRO 7B VAL 8B LYS 9B LEU 10B ALA 11B LYS 12B VAL 13B ILE 14B VAL 31B GLU 32B PHE 33B MET 34B ASP 35B ASP 36B THR 37B SER 38B ARG 39B SER 40B ILE 41B VAL 49B ARG 50B GLU 51B ASP 52B ASP 53B ILE 54B LEU 55B VAL 56B LEU 57B LEU 58B GLU 59B SER 60B GLU 61B ARG 62B DSSKVPVKLAKVIVEFMDDTSRSIVREDDILVLLESER PREDICTION INTERFACE LIGAND residues are MET -1A GLY 0A MET 1A SER 2A VAL 3A ALA 4A ASP 5A PHE 6A TYR 7A GLY 8A SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A SER 19A LYS 20A ILE 25A THR 26A ASN 27A PHE 28A ASP 29A SER 30A SER 31A ASN 32A SER 33A ILE 34A LEU 35A GLN 36A LEU 37A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A LYS 53A ASP 54A LEU 55A ARG 56A ILE 57A LEU 58A PRO 59A MET 64A MGMSVADFYGSNVEVLLNDSKITNFDSSNSILQLIVTKDIKDLRILPM -------------------------------------------------------------------------------- P R O J E C T I O N o f I N T E R F A C E -------------------------------------------------------------------------------- INTERFACE residues for TARGET MET 1A SER 2A VAL 3A ALA 4A ASP 5A PHE 6A TYR 7A SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A SER 19A LYS 20A ILE 25A ASN 27A PHE 28A ASP 29A SER 30A SER 31A ASN 32A SER 33A ILE 34A LEU 35A GLN 36A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A LYS 53A ASP 54A LEU 55A ARG 56A ILE 57A LEU 58A PRO 59A LYS 60A ASN 61A ILE 63A MET 64A ASP 102B SER 103B SER 104B LYS 105B VAL 106B PRO 107B VAL 108B LYS 109B LEU 110B ALA 111B LYS 112B VAL 113B GLU 132B PHE 133B MET 134B ASP 135B ASP 136B THR 137B SER 138B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B GLU 151B ASP 152B ASP 153B ILE 154B LEU 155B VAL 156B LEU 157B LEU 158B GLU 159B SER 160B GLU 161B MSVADFYSNVEVLLNDSKINFDSSNSILQIVTKDIKDLRILPKNIMDSSKVPVKLAKVEFMDDTSRNVKGPVEDDILVLLESE PROJECTED INTERFACE residues for PREDICTION MET 1A SER 2A VAL 3A ALA 4A ASP 5A PHE 6A TYR 7A SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A SER 19A LYS 20A ILE 25A ASN 27A PHE 28A ASP 29A SER 30A SER 31A ASN 32A SER 33A ILE 34A LEU 35A GLN 36A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A LYS 53A ASP 54A LEU 55A ARG 56A ILE 57A LEU 58A PRO 59A LYS 60A ASN 61A ILE 63A MET 64A ASP 2B SER 3B SER 4B LYS 5B VAL 6B PRO 7B VAL 8B LYS 9B LEU 10B ALA 11B LYS 12B VAL 13B GLU 32B PHE 33B MET 34B ASP 35B ASP 36B THR 37B SER 38B ARG 39B ASN 44B VAL 45B LYS 46B GLY 47B PRO 48B VAL 49B GLU 51B ASP 52B ASP 53B ILE 54B LEU 55B VAL 56B LEU 57B LEU 58B GLU 59B SER 60B GLU 61B MSVADFYSNVEVLLNDSKINFDSSNSILQIVTKDIKDLRILPKNIMDSSKVPVKLAKVEFMDDTSRNVKGPVEDDILVLLESE -------------------------------------------------------------------------------- P R O J E C T I O N o f I N T E R F A C E R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR INTERFACE residues for TARGET ASP 102B SER 103B SER 104B LYS 105B VAL 106B PRO 107B VAL 108B LYS 109B LEU 110B ALA 111B LYS 112B VAL 113B GLU 132B PHE 133B MET 134B ASP 135B ASP 136B THR 137B SER 138B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B GLU 151B ASP 152B ASP 153B ILE 154B LEU 155B VAL 156B LEU 157B LEU 158B GLU 159B SER 160B GLU 161B DSSKVPVKLAKVEFMDDTSRNVKGPVEDDILVLLESE PROJECTED RECEPTOR INTERFACE residues for PREDICTION ASP 2B SER 3B SER 4B LYS 5B VAL 6B PRO 7B VAL 8B LYS 9B LEU 10B ALA 11B LYS 12B VAL 13B GLU 32B PHE 33B MET 34B ASP 35B ASP 36B THR 37B SER 38B ARG 39B ASN 44B VAL 45B LYS 46B GLY 47B PRO 48B VAL 49B GLU 51B ASP 52B ASP 53B ILE 54B LEU 55B VAL 56B LEU 57B LEU 58B GLU 59B SER 60B GLU 61B DSSKVPVKLAKVEFMDDTSRNVKGPVEDDILVLLESE -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET MET 1A SER 2A VAL 3A ALA 4A ASP 5A PHE 6A TYR 7A GLY 8A SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASN 17A ASP 18A SER 19A LYS 20A ALA 21A ARG 22A GLY 23A VAL 24A ILE 25A THR 26A ASN 27A PHE 28A ASP 29A SER 30A SER 31A ASN 32A SER 33A ILE 34A LEU 35A GLN 36A LEU 37A ARG 38A LEU 39A ALA 40A ASN 41A ASP 42A SER 43A THR 44A LYS 45A SER 46A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A LYS 53A ASP 54A LEU 55A ARG 56A ILE 57A LEU 58A PRO 59A LYS 60A ASN 61A GLU 62A ILE 63A MET 64A MSVADFYGSNVEVLLNNDSKARGVITNFDSSNSILQLRLANDSTKSIVTKDIKDLRILPKNEIM PROJECTED LIGAND residues for PREDICTION MET 1A SER 2A VAL 3A ALA 4A ASP 5A PHE 6A TYR 7A GLY 8A SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASN 17A ASP 18A SER 19A LYS 20A ALA 21A ARG 22A GLY 23A VAL 24A ILE 25A THR 26A ASN 27A PHE 28A ASP 29A SER 30A SER 31A ASN 32A SER 33A ILE 34A LEU 35A GLN 36A LEU 37A ARG 38A LEU 39A ALA 40A ASN 41A ASP 42A SER 43A THR 44A LYS 45A SER 46A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A LYS 53A ASP 54A LEU 55A ARG 56A ILE 57A LEU 58A PRO 59A LYS 60A ASN 61A GLU 62A ILE 63A MET 64A MSVADFYGSNVEVLLNNDSKARGVITNFDSSNSILQLRLANDSTKSIVTKDIKDLRILPKNEIM -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET ASP 102B SER 103B SER 104B LYS 105B VAL 106B PRO 107B VAL 108B LYS 109B LEU 110B ALA 111B LYS 112B VAL 113B ILE 114B LYS 115B VAL 116B LEU 117B GLY 118B ARG 119B THR 120B GLY 121B SER 122B ARG 123B GLY 124B GLY 125B VAL 126B THR 127B GLN 128B VAL 129B ARG 130B VAL 131B GLU 132B PHE 133B MET 134B ASP 135B ASP 136B THR 137B SER 138B ARG 139B SER 140B ILE 141B ILE 142B ARG 143B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B ARG 150B GLU 151B ASP 152B ASP 153B ILE 154B LEU 155B VAL 156B LEU 157B LEU 158B GLU 159B SER 160B GLU 161B ARG 162B GLU 163B ALA 164B ARG 166B LEU 167B ARG 168B DSSKVPVKLAKVIKVLGRTGSRGGVTQVRVEFMDDTSRSIIRNVKGPVREDDILVLLESEREARLR PROJECTED RECEPTOR residues for PREDICTION ASP 2B SER 3B SER 4B LYS 5B VAL 6B PRO 7B VAL 8B LYS 9B LEU 10B ALA 11B LYS 12B VAL 13B ILE 14B LYS 15B VAL 16B LEU 17B GLY 18B ARG 19B THR 20B GLY 21B SER 22B ARG 23B GLY 24B GLY 25B VAL 26B THR 27B GLN 28B VAL 29B ARG 30B VAL 31B GLU 32B PHE 33B MET 34B ASP 35B ASP 36B THR 37B SER 38B ARG 39B SER 40B ILE 41B ILE 42B ARG 43B ASN 44B VAL 45B LYS 46B GLY 47B PRO 48B VAL 49B ARG 50B GLU 51B ASP 52B ASP 53B ILE 54B LEU 55B VAL 56B LEU 57B LEU 58B GLU 59B SER 60B GLU 61B ARG 62B GLU 63B ALA 64B ARG 65B LEU 66B ARG 67B DSSKVPVKLAKVIKVLGRTGSRGGVTQVRVEFMDDTSRSIIRNVKGPVREDDILVLLESEREARLR -------------------------------------------------------------------------------- C A L C U L A T I O N o f N A T I V E C O N T A C T S -------------------------------------------------------------------------------- Number of Close Contacts: 63 Number of Clashes: 7 TARGET NATIVE CONTACTS: 39 PREDICTION NO CONTACTS: 63 of which native: 7 and non-native: 56 f(nat) = 0.1795 f(nonnat) = 0.8889 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 46 PREDICTION INTERFACE RESIDUES: 48 of which native: 43 and non-native: 5 p(IR) = 0.9348 p(OP) = 0.1042 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 37 PREDICTION INTERFACE RESIDUES: 38 of which native: 32 and non-native: 6 p(IR) = 0.8649 p(OP) = 0.1579 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 5800.30 RECEPTOR ASA: 5274.80 COMPLEX ASA: 9287.70 IA = 1787.40 A2 -------------------------------------------------------------------------------- A S A - B A S E D I N T E R F A C E R E S I D U E S -------------------------------------------------------------------------------- TARGET MET 1A SER 2A VAL 3A ALA 4A ASP 5A PHE 6A TYR 7A GLY 8A SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASN 17A ASP 18A SER 19A LYS 20A ALA 21A ARG 22A GLY 23A VAL 24A ILE 25A THR 26A ASN 27A PHE 28A ASP 29A SER 30A SER 31A ASN 32A SER 33A ILE 34A LEU 35A GLN 36A LEU 37A ARG 38A LEU 39A ALA 40A ASN 41A ASP 42A SER 43A THR 44A LYS 45A SER 46A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A LYS 53A ASP 54A LEU 55A ARG 56A ILE 57A LEU 58A PRO 59A LYS 60A ASN 61A GLU 62A ILE 63A MET 64A ASP 102B SER 103B SER 104B LYS 105B VAL 106B PRO 107B VAL 108B LYS 109B LEU 110B ALA 111B LYS 112B VAL 113B ILE 114B LYS 115B VAL 116B LEU 117B GLY 118B ARG 119B THR 120B GLY 121B SER 122B ARG 123B GLY 124B GLY 125B VAL 126B THR 127B GLN 128B VAL 129B ARG 130B VAL 131B GLU 132B PHE 133B MET 134B ASP 135B ASP 136B THR 137B SER 138B ARG 139B SER 140B ILE 141B ILE 142B ARG 143B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B ARG 150B GLU 151B ASP 152B ASP 153B ILE 154B LEU 155B VAL 156B LEU 157B LEU 158B GLU 159B SER 160B GLU 161B ARG 162B GLU 163B ALA 164B ARG 165B ARG 166B LEU 167B ARG 168B MSVADFYGSNVEVLLNNDSKARGVITNFDSSNSILQLRLANDSTKSIVTKDIKDLRILPKNEIMDSSKVPVKLAKVIKVLGRTGSRGGVTQVRVEFMDDTSRSIIRNVKGPVREDDILVLLESEREARRLR PREDICTION MET -1A GLY 0A MET 1A SER 2A VAL 3A ALA 4A ASP 5A PHE 6A TYR 7A GLY 8A SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASN 17A ASP 18A SER 19A LYS 20A ALA 21A ARG 22A GLY 23A VAL 24A ILE 25A THR 26A ASN 27A PHE 28A ASP 29A SER 30A SER 31A ASN 32A SER 33A ILE 34A LEU 35A GLN 36A LEU 37A ARG 38A LEU 39A ALA 40A ASN 41A ASP 42A SER 43A THR 44A LYS 45A SER 46A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A LYS 53A ASP 54A LEU 55A ARG 56A ILE 57A LEU 58A PRO 59A LYS 60A ASN 61A GLU 62A ILE 63A MET 64A MET 1B ASP 2B SER 3B SER 4B LYS 5B VAL 6B PRO 7B VAL 8B LYS 9B LEU 10B ALA 11B LYS 12B VAL 13B ILE 14B LYS 15B VAL 16B LEU 17B GLY 18B ARG 19B THR 20B GLY 21B SER 22B ARG 23B GLY 24B GLY 25B VAL 26B THR 27B GLN 28B VAL 29B ARG 30B VAL 31B GLU 32B PHE 33B MET 34B ASP 35B ASP 36B THR 37B SER 38B ARG 39B SER 40B ILE 41B ILE 42B ARG 43B ASN 44B VAL 45B LYS 46B GLY 47B PRO 48B VAL 49B ARG 50B GLU 51B ASP 52B ASP 53B ILE 54B LEU 55B VAL 56B LEU 57B LEU 58B GLU 59B SER 60B GLU 61B ARG 62B GLU 63B ALA 64B ARG 65B LEU 66B ARG 67B MGMSVADFYGSNVEVLLNNDSKARGVITNFDSSNSILQLRLANDSTKSIVTKDIKDLRILPKNEIMMDSSKVPVKLAKVIKVLGRTGSRGGVTQVRVEFMDDTSRSIIRNVKGPVREDDILVLLESEREARLR TARGET residue composition PRO 3 GLY 7 ALA 5 VAL 15 LEU 13 ILE 10 MET 3 PHE 3 TYR 1 TRP 0 HIS 0 CYS 0 SER 14 THR 6 ASN 8 GLN 2 ASP 11 GLU 7 LYS 10 ARG 13 UNK 0 non-polar 59 (45.0%) polar 31 (23.7%) charged 41 (31.3%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 3 GLY 8 ALA 5 VAL 15 LEU 13 ILE 10 MET 5 PHE 3 TYR 1 TRP 0 HIS 0 CYS 0 SER 14 THR 6 ASN 8 GLN 2 ASP 11 GLU 7 LYS 10 ARG 12 UNK 0 non-polar 62 (46.6%) polar 31 (23.3%) charged 40 (30.1%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 64 PREDICTION LIGAND INTERFACE RESIDUES: 66 of which native: 64 and non-native: 2 f(IR)_L = 1.0000 f(OP)_L = 0.0303 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 67 PREDICTION RECEPTOR INTERFACE RESIDUES: 67 of which native: 66 and non-native: 1 f(IR)_R = 0.9851 f(OP)_R = 0.0149 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 1024 atoms CALPHA contains 131 atoms BACKBONE contains 524 atoms LIGAND contains 440 atoms RECEPTOR contains 362 atoms INTERFACE contains 505 atoms INTERFACE LIGAND contains 318 atoms INTERFACE RECEPTOR contains 187 atoms TARGET INTERFACE RECEPTOR residues are ALA 111B LYS 112B VAL 113B GLU 132B PHE 133B MET 134B ASP 135B ASP 136B THR 137B SER 138B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B GLU 151B ASP 152B ASP 153B ILE 154B LEU 155B VAL 156B LEU 157B AKVEFMDDTSRNVKGPVEDDILVL TARGET INTERFACE LIGAND residues are SER 2A VAL 3A ALA 4A ASP 5A PHE 6A TYR 7A SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A SER 19A LYS 20A ILE 25A ASN 27A PHE 28A ASP 29A SER 30A SER 31A ASN 32A SER 33A ILE 34A LEU 35A GLN 36A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A LYS 53A ASP 54A LEU 55A ARG 56A ILE 57A LEU 58A SVADFYSNVEVLLNDSKINFDSSNSILQIVTKDIKDLRIL -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 505 atoms in TARGET INTERFACE 505 atoms in PREDICTION INTERFACE (projected) 187 atoms in TARGET INTERFACE RECEPTOR 187 atoms in PREDICTION INTERFACE RECEPTOR (projected) 281 atoms in TARGET LIGAND 281 atoms in PREDICTION LIGAND (projected) 175 atoms in TARGET RECEPTOR 175 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E R E C E P T O R O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE RECEPTOR: 19 residues out of a possible 24 overlap with TARGET ALA 11B LYS 12B VAL 13B GLU 32B PHE 33B MET 34B ASP 35B ASP 36B THR 37B SER 38B ARG 39B VAL 49B GLU 51B ASP 52B ASP 53B ILE 54B LEU 55B VAL 56B LEU 57B AKVEFMDDTSRVEDDILVL -------------------------------------------------------------------------------- C A L C U L A T I O N o f L I G A N D M O L E C U L A R R M S D -------------------------------------------------------------------------------- LIGAND RMSD calculated over 37 common out of 64 LIGAND residues M_RMSD(L) = 0.8815 -------------------------------------------------------------------------------- C A L C U L A T I O N o f R E C E P T O R M O L E C U L A R R M S D -------------------------------------------------------------------------------- RECEPTOR RMSD calculated over 23 common out of 67 RECEPTOR residues M_RMSD(R) = 1.7090 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 1024 atoms CALPHA contains 131 atoms BACKBONE contains 524 atoms LIGAND contains 159 atoms RECEPTOR contains 98 atoms INTERFACE contains 138 atoms INTERFACE LIGAND contains 95 atoms INTERFACE RECEPTOR contains 43 atoms TARGET INTERFACE LIGAND residues are SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A ILE 25A ASN 27A PHE 28A ASP 29A SER 30A SER 31A LEU 35A GLN 36A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A SNVEVLLNDINFDSSLQIVTKDI TARGET INTERFACE RECEPTOR residues are ALA 111B LYS 112B VAL 113B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B AKVRNVKGPV -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 254 atoms in TARGET INTERFACE 254 atoms in PREDICTION INTERFACE (projected) 74 atoms in TARGET INTERFACE RECEPTOR 74 atoms in PREDICTION INTERFACE RECEPTOR (projected) 281 atoms in TARGET LIGAND 281 atoms in PREDICTION LIGAND (projected) 175 atoms in TARGET RECEPTOR 175 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- R M S F I T o f R E C E P T O R I N T E R F A C E -------------------------------------------------------------------------------- Fitting PREDICTION INTERFACE RECEPTOR onto TARGET through 10 matching residues out of a possible 37 with RMSD of 0.9252 The matching residues are: TARGET ALA 111B LYS 112B VAL 113B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B AKVRNVKGPV PREDICTION ALA 11B LYS 12B VAL 13B ARG 39B ASN 44B VAL 45B LYS 46B GLY 47B PRO 48B VAL 49B AKVRNVKGPV Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 1.7090 The matching residues are: TARGET ALA 111B LYS 112B VAL 113B ILE 114B ARG 123B GLY 124B GLY 125B VAL 126B THR 127B GLN 128B VAL 129B ARG 130B ARG 139B SER 140B ILE 141B ILE 142B ARG 143B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B AKVIRGGVTQVRRSIIRNVKGPV PREDICTION ALA 11B LYS 12B VAL 13B ILE 14B ARG 23B GLY 24B GLY 25B VAL 26B THR 27B GLN 28B VAL 29B ARG 30B ARG 39B SER 40B ILE 41B ILE 42B ARG 43B ASN 44B VAL 45B LYS 46B GLY 47B PRO 48B VAL 49B AKVIRGGVTQVRRSIIRNVKGPV -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 37 target and 37 prediction residues TARGET LIGAND AVG COORDINATES: -21.6684 -10.4265 12.1733 PREDICTION LIGAND AVG COORDINATES: -24.4450 -6.9629 1.1411 DISTANCE = 11.8918 A -------------------------------------------------------------------------------- I N T E R F A C E L I G A N D O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE LIGAND: 26 residues out of a possible 23 overlap with TARGET LEU 14A ASN 16A ASN 17A LYS 20A ARG 22A VAL 24A ASN 27A ASP 29A SER 33A SER 46A LYS 50A ILE 52A ASP 54A ARG 56A ILE 57A MET 64A ASP 2B VAL 26B VAL 29B ARG 30B GLU 32B MET 34B ASP 36B LNNKRVNDSSKIDRIMDVVREMD -------------------------------------------------------------------------------- C A L C U L A T I O N o f L I G A N D R M S D -------------------------------------------------------------------------------- LIGAND RMSD calculated over 37 common out of 64 LIGAND residues L_RMSD = 14.1943 -------------------------------------------------------------------------------- C A L C U L A T I O N o f T H E T A A N G L E -------------------------------------------------------------------------------- THETA(L) = 58.2422 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 254 atoms in TARGET INTERFACE 254 atoms in PREDICTION INTERFACE (projected) 74 atoms in TARGET INTERFACE RECEPTOR 74 atoms in PREDICTION INTERFACE RECEPTOR (projected) 281 atoms in TARGET LIGAND 281 atoms in PREDICTION LIGAND (projected) 175 atoms in TARGET RECEPTOR 175 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 28 residues out of a possible 33 overlap with TARGET LEU 14A ASN 16A ASN 17A LYS 20A ARG 22A VAL 24A ASN 27A ASP 29A SER 33A SER 46A LYS 50A ILE 52A ASP 54A ARG 56A ILE 57A MET 64A ASP 2B VAL 26B VAL 29B ARG 30B GLU 32B MET 34B ASP 36B LEU 15A ASN 16A SER 19A VAL 6B ARG 19B THR 20B ARG 23B THR 27B GLN 28B VAL 29B LNNKRVNDSSKIDRIMDVVREMDLNSVRTRTQV -------------------------------------------------------------------------------- R M S F I T o f I N T E R F A C E B A C K B O N E -------------------------------------------------------------------------------- Fitting PREDICTION INTERFACE onto TARGET through 28 matching residues out of a possible 33 with RMSD of 4.0677 The matching residues are: TARGET SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A ILE 25A ASN 27A PHE 28A ASP 29A SER 30A SER 31A LEU 35A GLN 36A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A ALA 111B LYS 112B VAL 113B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B SNVEVLLNDINFDSSLQIVTKDIAKVRNVKGPV PREDICTION SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A ILE 25A ASN 27A PHE 28A ASP 29A SER 30A SER 31A LEU 35A GLN 36A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A ALA 11B LYS 12B VAL 13B ARG 39B ASN 44B VAL 45B LYS 46B GLY 47B PRO 48B VAL 49B SNVEVLLNDINFDSSLQIVTKDIAKVRNVKGPV -------------------------------------------------------------------------------- C A L C U L A T I O N o f I N T E R F A C E B A C K B O N E R M S D -------------------------------------------------------------------------------- INTERFACE RMSD calculated over 33 common out of 83 INTERFACE residues I_RMSD = 4.0677 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 1024 atoms CALPHA contains 131 atoms BACKBONE contains 524 atoms LIGAND contains 159 atoms RECEPTOR contains 98 atoms INTERFACE contains 138 atoms INTERFACE LIGAND contains 95 atoms INTERFACE RECEPTOR contains 43 atoms TARGET INTERFACE RECEPTOR residues are ALA 111B LYS 112B VAL 113B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B AKVRNVKGPV TARGET INTERFACE LIGAND residues are SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A ILE 25A ASN 27A PHE 28A ASP 29A SER 30A SER 31A LEU 35A GLN 36A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A SNVEVLLNDINFDSSLQIVTKDI -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 254 atoms in TARGET INTERFACE 254 atoms in PREDICTION INTERFACE (projected) 74 atoms in TARGET INTERFACE RECEPTOR 74 atoms in PREDICTION INTERFACE RECEPTOR (projected) 281 atoms in TARGET LIGAND 281 atoms in PREDICTION LIGAND (projected) 175 atoms in TARGET RECEPTOR 175 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- R M S F I T o f I N T E R F A C E S I D E - C H A I N S -------------------------------------------------------------------------------- Fitting PREDICTION INTERFACE SIDE-CHAINS onto TARGET through 33 matching residues out of a possible 33 with RMSD of 5.3846 The matching residues are: TARGET SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A ILE 25A ASN 27A PHE 28A ASP 29A SER 30A SER 31A LEU 35A GLN 36A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A ALA 111B LYS 112B VAL 113B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B SNVEVLLNDINFDSSLQIVTKDIAKVRNVKGPV PREDICTION SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A ILE 25A ASN 27A PHE 28A ASP 29A SER 30A SER 31A LEU 35A GLN 36A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A ALA 11B LYS 12B VAL 13B ARG 39B ASN 44B VAL 45B LYS 46B GLY 47B PRO 48B VAL 49B SNVEVLLNDINFDSSLQIVTKDIAKVRNVKGPV -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 33 common out of 83 SIDE-CHAIN residues S_RMSD = 5.3846 -------------------------------------------------------------------------------- E V A L U A T I O N C L A S S I F I C A T I O N -------------------------------------------------------------------------------- fnat = 0.1795 lrmsd = 14.1943 irmsdbb = 4.0677 classification = incorrect