triangle PDBeMotif: 4bi0  
  coner Sequences coner   coner 3D motifs coner   coner Ligand environment coner   coner Ligand bonds coner
   
coner
   Search  |  PDB header search  |  Upload PDB file  |  Molecule binding  |  Pair bonds  |  Motif binding  |  3D environment  |  Motif inclusion  
coner
AstexViewer TM
Download original PDB file
Download xml file
Download structure factors file
Enzyme   2.7.12.1
Classification transferase    | release date: Tue, Apr 9, 2013
Title scaffold focused virtual screening: prospective application to the discovery of ttk inhibitor
Authors I.M.WESTWOOD, J.BLAGG, N.BROWN, R.L.M.VAN MONTFORT, S.R.LANGDON
Method X-RAY DIFFRACTION (resolution: 2.84Å)
PDBe Citation   
Small molecules:    search Z0W Z0W binding statistics Z0W   search 7PE 7PE binding statistics 7PE   search EDO EDO binding statistics EDO
Ligand bond colours:   *  covalent   *  ionic   *  hydrogen   *  electrostatic   *  van-der-waals   *  plane-atom   *  plane-plane   *  undefined  - Click here to show 5Å bonds
Chain A sequence:
MHHHHHHSSGVDLGTENLYFQSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYL
NKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLI
VDGMLKLIDFGIANQMQPDTTSVVKDSQVGTVNYMPPEAIKDMSSSRENGKSKSKISPKSDVWSLGCILYYMTYGKTPFQ
QIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQTHPVNQMAKGTTEE
Residue colours:  hydrophilic   hydrophobic   intermediate 
Assembly 1     View the assembly/model: ( JMolViewer Download PDB file RasMol script viewer AstexViewer™@MSD-EBI )
Motif search   chain:    Sequence numbers: 
   Using:   φ/ψ    residues code    secondary structures   
 coordinates of:  Cαs Side-chain
 
      View the fragment: rasmol script JMol viewer
chain A : DUAL SPECIFICITY PROTEIN KINASE TTK
member of: GENE3D:searchG3DSA_1.10.510.10/searchG3DSA_3.30.200.20PANTHER:searchPTHR22974/searchPTHR22974_SF4PFAM:searchPF00069PFAMB:searchPB003089/searchPB004117PROSITE PATTERNS:searchPS00107/searchPS00108, PROSITE PROFILES:searchPS50011, SMART:searchSM00220SUPERFAMILY:searchSSF56112UniProt:searchP33981
JMol viewer RasMol script viewer  EDO 1798A  ..                                                                                                                        *  *                               ..EDO ..               ..                                                                       **           
JMol viewer RasMol script viewer  Z0W 1797A  ..               *                   *                                  *                * *                              |  |              *                ..Z0W ..               ..                                                                       ||           
JMol viewer RasMol script viewer  7PE 1796A  ..               |                   |                                  |                | |                *  **  *      |  |              |                ..7PE ..               ..                                                                       ||           
JMol viewer RasMol script viewer  7PE 1795A  ..               | *   * *           | * *            *  **             |             * *| |                |  ||  |      |  |              |        *       ..7PE ..               ..                                                                       ||           
sec str:  ....eee..eeeeeeeeeee...eeeeeee.....eeeeeeee....hhhhhhhhhhhhhhhhhhh........eeeeee...eeeeee....eehhhhhhhh...hhhhhhhhhhhhhhhhhhhhhh.......hhh.eee....eee........... ..........hhhhhhh...hhhhhhhhhhhhhhhhhhh........hhhhhhhhhhh...........hhhhhhhhhhhh........hhhhhh.hhhhhh.
sequence :  ..QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQ... ..QVGTVNYMPPEAIKD..ISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ
seq num:  ..516       526       536       546       556       566       576       586       596       606       616       626       636       646       656       666  ... ..683       693  ..711       721       731       741       751       761       771       781       791 
search RasMol script viewer Motif-ligand binding stats  ASN_GLYCOSYLATION ..   | | |       ||  ||||       | |    |   |  | ^*** | |         |  | ||        |  |                 | ||            | |  ||   ||| | |  |  | |         |||| |..PS00001..    |  |       .. | |||  |    |   || |  |  | |   |  |  |  |      | |        |  | || || |  ||  | |  | 
search RasMol script viewer Motif-ligand binding stats  CAMP_PHOSPHO_SITE ..   | | |       ||  ||||       | |    |   |  |      | |         |  | ||        |  |                 **^*            | |  ||   ||| | |  |  | |         |||| |..PS00004..    |  |       .. | |||  |    |   || |  |  | |   |  |  |  |      | |        |  | || || |  ||  | |  | 
search RasMol script viewer Motif-ligand binding stats  PKC_PHOSPHO_SITE ..   ^** |       ||  |^**       | |    |   |  |      ^**         |  ^**|        |  |                                 | |  ||   ||| | |  |  | |         |||| |..PS00005..    |  |       .. ^**||  |    |   || |  |  | |   |  |  |  |      | |        |  | || || |  ||  | |  | 
search RasMol script viewer Motif-ligand binding stats  CK2_PHOSPHO_SITE ..     | |       ||  | |        | |    |   |  |                  |  | ||        |  |                                 | |  ||   ||| | |  |  | |         |||| |..PS00006..    |  |       .. | |||  |    |   || |  |  | |   |  |  |  |      | |        |  | || || ^***|  | |  | 
search RasMol script viewer Motif-ligand binding stats  MYRISTYL ..     | |       |^*****        | |    |   |  |                  |  | ||        |  |                                 | |  ||   |^*****  |  | |         |||| |..PS00008..    |  |       .. | |||  |    |   || |  |  | |   |  |  |  |      | |        |  | || || |   |  | |  | 
search RasMol script viewer Motif-ligand binding stats  PROTEIN_KINASE_ATP ..     | |       ***********************   |  |                  |  | ||        |  |                                 | |  ||   | | | |  |  | |         |||| |..PS00107..    |  |       .. | |||  |    |   || |  |  | |   |  |  |  |      | |        |  | || || |   |  | |  | 
search RasMol script viewer Motif-ligand binding stats  PROTEIN_KINASE_ST ..     | |           | |        | |        |  |                  |  | ||        |  |                                 | |  ||   | ****^********         |||| |..PS00108..    |  |       .. | |||  |    |   || |  |  | |   |  |  |  |      | |        |  | || || |   |  | |  | 
search RasMol script viewer Motif-ligand binding stats  alphabetamotif ..     | |           | |        | |        |  |                  |  | ||        |  |                                 | |  ||   | | | |  |  |           |||| |..alphabetamotif..    |  |       .. | |||  |    |   || |  |  | |   |  |  |  |      | |        |  | ***** |   |  | |  | 
search RasMol script viewer Motif-ligand binding stats  asxmotif ..     | |           | |        | |        |  |                  |  | ||        |  |                                 | |  ||   | | | |  |  |           |||| |..asxmotif..    |  |       .. | |||  |    |   || |  |  | *****  |  |  |      | |        |  | || || |   |  | |  | 
search RasMol script viewer Motif-ligand binding stats  betaturn ..     | |           | |        | |        |  |                  |  | ||        |  |                                 | |  ||   | | | |  |  |           |||| |..betaturn..    |  |       .. ****|  |    |   || |  |  |        |  |  |      | |        |  | ****| |   |  | |  | 
search RasMol script viewer Motif-ligand binding stats  nest ..     | |           | |        ***        |  |                  |  | ||        |  |                                 | |  ||   *** ***  |  |           **** |..nest..    |  |       .. | |||  |    |   |***  |  |        |  |  |      | |        |  | ||  | |   |  | |  | 
search RasMol script viewer Motif-ligand binding stats  niche ..     ***           ***                   ****                  *******        ****                                 | |  ||            ****                |..niche..    ****       .. | |||  |    |   |     ****        *******      ***        ********** |   **** **** 
search RasMol script viewer Motif-ligand binding stats  stmotif ..                                                                  | |                                              | |  ||                                |..stmotif..               .. *****  |    |   |                                                    *****         
search RasMol script viewer Motif-ligand binding stats  ststaple ..                                                                  | |                                              | *****                                |..ststaple..               .. | |*****    *****                                                                  
search RasMol script viewer Motif-ligand binding stats  stturn ..                                                                  ***                                              | |  |                                 |..stturn..               .. ***                                                                                
search RasMol script viewer Motif-ligand binding stats  Catalytic site ..                                                                                                                   * *  *                                 *..REP00000..               ..                                                                                    

   New search    4bi0:  Sequences  |  3D motifs  |  Ligand environment  |   Ligand bonds   |  SPICE view  |  PDB  |  XML  |  Structure factors