triangle PDBeMotif: 4h3i  
  coner Sequences coner   coner 3D motifs coner   coner Ligand environment coner   coner Ligand bonds coner
   
coner
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coner
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Enzyme   3.4.23.46
Classification hydrolase/hydrolase inhibitor    | release date: Thu, Sep 13, 2012
Title structure of bace bound to 3-(5-((7ar)-2-imino-6-(3-methoxyp yl)-3-methyl-4-oxooctahydro-1h-pyrrolo[3,4-d]pyrimidin-7a-y thiophen-3-yl)benzonitrile
Authors C.STRICKLAND, M.MANDAL
Method X-RAY DIFFRACTION (resolution: 1.96Å)
PDBe Citation   
Small molecules:    search 10V 10V binding statistics 10V   search TLA TLA binding statistics TLA
Ligand bond colours:   *  covalent   *  ionic   *  hydrogen   *  electrostatic   *  van-der-waals   *  plane-atom   *  plane-plane   *  undefined  - Click here to show 5Å bonds
Chains A,B sequence:
LRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSST
YRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDS
LVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKE
YNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRIT
ILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDM
EDCGYNIPQTDEST
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 : BETA-SECRETASE 1
member of: CATH:search2.40.70.10GENE3D:searchG3DSA_2.40.70.10PANTHER:searchPTHR13683/searchPTHR13683_SF245PFAM:searchPF00026PRINTS:searchBACE1/searchBACEFAMILY/searchPEPSINPROSITE PATTERNS:searchPS00141, SUPERFAMILY:searchSSF50630UniProt:searchP56817
JMol viewer RasMol script viewer  10V 502A  ..               **                * * ** *                               * ..                                  *      *  *         *                                                                     *                             * **                                                                                                                                                           
JMol viewer RasMol script viewer  TLA 501A  ..          *    ||              * | | || |           **                  | ..                                  |     *|  |         |                                                                     |                             | ||                                                                                                                                                           
sec str:  ...........eeee...eeeeeeee....eeeeeeee.....eeee...........hhhhh...eeeeeeeee....eeeeeeeeeeee........eeeeeeeeeeee..........eeee..hhhhh.......hhhhhhhhhh.....eeeee.......hhhhhhhh..eeeee...hhh.eeeeeeeee.......ee.eeeeee..ee...hhhhhh...eee......eeeehhhhhhhhhhhhhhh.....hhhhhh....eee.....hhhhh..eeeeee.....eeeeeeehhhhheeee........eeeee.eeee...eeehhhhhh.eeeeeehhh.eeeeeee...........eeeeeee..hhhhhh...
sequence :  ..GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVP..GKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
seq num:  ..58        68        78        88        98        108       118       128 ..135       145       155       165       175       185       195       205       215       225       235       245       255       265       275       285       295       305       315       325       335       345       355       365       375       385       395       405       415       425       435          
search RasMol script viewer Motif-ligand binding stats  ASN_GLYCOSYLATION ..|| || || |                      |  ||||    |    |  |     |  | |||||||     ..                  ^***|      | ||| ||^***||   |   || |  | || |   |    | || |       | |  ^***|  |        | |||||                       |  |||||| ||  |  |  ||||               |||  | ||| |  | ||||    | ||| |  |        | | ^***|   | ||||    | ||| |         | ||    |  |  |       | |     |  |  | ||           ||| ||   
search RasMol script viewer Motif-ligand binding stats  CAMP_PHOSPHO_SITE ..^* || || |                      |  ||||    |    |  |     |  | |||||||     ..                    | |      | ||| ||  | ||   |   || |  | || |   |    | || |       | |  | | |  |        | |||||                       |  |||||| ||  |  |  ||||               |||  | ||| |  | ||||    | ||| |  |        | |  || |   | ||||    | ||| |         | ||    |  |  |       | |     |  |  | ||           ||| ||   
search RasMol script viewer Motif-ligand binding stats  PKC_PHOSPHO_SITE .. | || || |                      |  ||||    |    |  |     |  | ^**||||     ..                    ^**      | ^** ||  | ||   |   || |  | || |   |    | || |       | |  | | |  |        | |||||                       |  |||||| ||  |  |  ||||               ^**  | ^** |  | ||||    | ||| |  |        | |  |^**   | ||||    | ||| |         | ||    |  |  |       | |     |  |  | ||           ||| ||   
search RasMol script viewer Motif-ligand binding stats  CK2_PHOSPHO_SITE .. ^*** || |                      |  ||||    |    |  |     |  | ^***|||     ..                             ^***| ||  ^***   |   || |  | || |   |    | || |       | |  | | |  |        | |||||                       |  |||||| ||  |  ^***|||                |   ^***  |  | ||||    | ||| |  |        | |  |      | ||||    | |^***         | ||    |  |  |       | |     |  |  | ||           ||| ||   
search RasMol script viewer Motif-ligand binding stats  MYRISTYL ..   |  || |                      |  ||||    |    |  |     |  |  | ||||     ..                                 | ||  | |    ^***** |  | || |   |    | || |       | |  | | |  |        ^*****|                       |  |||||| ||  |     ||||                |   |  |  |  | ||||    | ||| |  |        | |  |      | ||||    | ||| |         | |^*****  |  |       | |     |  |  | ||           ||| ||   
search RasMol script viewer Motif-ligand binding stats  AMIDATION ..   |  || |                      |  ||||    |    |  |     |  |  | ||||     ..                                 | ||  | |        |  |  | || |   |    | || |       | |  | | |  |          ||| |                       |  |||||| ||  |     ||||                |   |  |  |  | ||||    | ||| |  |        | |  |      | ||||    | ||| |         | |        |  |       | |     |  |  | ||           ||| ||   
search RasMol script viewer Motif-ligand binding stats  ASP_PROTEASE ..   |  || |                      ***^********    |  |     |  |  | ||||     ..                                 | ||  | |        |  |  | || |   |    | || |       | |  | | |  |          ||| |                       |  |||||| ||  |     ||||                |   |  |  |  | ||||    | ||| |  |        | |  |      | ||||    | ||| |         | |        |  |       | |     |  |  | ||           ||| ||   
search RasMol script viewer Motif-ligand binding stats  alphabetamotif ..   |  || |                         ||||         |  |     |  |  | ||||     ..                                 | ||  | |        |  |  | || |   |    | || |       | |  | | |  |          ||| |                       |  |||||| ||  |     ||||                |   |  |  |  | ||||    | ||| |  |        | |  |      *****|    | ||| |         | |        |  |       | |     |  |  | ||           ||| ||   
search RasMol script viewer Motif-ligand binding stats  asxturn ..   |  || |                         ***|         |  |     |  |  | ***|     ..                                 | ||  | |        |  |  ***| |   |    | || |       | |  *** |  |          *** |                       |  |***|***|  |     ***|                |   |  |  |  | ||||    | ||| |  |        | |  |      | || |    | ||| |         | |        |  |       | |     |  |  ***|           ||| ||   
search RasMol script viewer Motif-ligand binding stats  betaturn ..   |  || |                         || |         ****     |  |  |  | |     ..                                 | ||  | |        ****  |  | |   |    | || |       | |      |  |           |  |                       **** | |   |  |     || |                |   ****  *******||    ****| |  |        | ****      **** |    ****| |         | |        |  |       | |     |  |  |  |           |****|   
search RasMol script viewer Motif-ligand binding stats  gammaturn ..   |  || |                         || |         |  |     |  |  |  | |     ..                                 | ||  | |        |  |  |  | |   |    | |***       | |      |  |           |  |                            | |   |  |     || |                |   |  |       ||||      | | |  |        | |  |        |  |      | | |         | |        |  |       | |     |  |  |  |           | |  |   
search RasMol script viewer Motif-ligand binding stats  nest ..   |  |***                         || |         |  |     |  |  |  ***     ..                                 ***|  | |        |  |  |  | |   |    | |          ***      |  |           |  |                            ***   |  |     || |                |   |  |       ****      *** |  |        | |  |        |  |      *** |         | |        |  |       ***     |  |  |  |           ***  |   
search RasMol script viewer Motif-ligand binding stats  niche ..   *******                         ****         ****     *******          ..                                    ******        ****  **** |   |    ***                   ****           ****                                  ****     ****                |   ****                 *** ****        ******        ****        ***         | |        ****               ****  ****             ****   
search RasMol script viewer Motif-ligand binding stats  ststaple ..                                   || |                                   ..                                                             *****    | |                                                                                 || |                *****                                                                          | |                                                         
search RasMol script viewer Motif-ligand binding stats  stturn ..                                   || |                                   ..                                                                      ***                                                                                 || |                                                                                               ***                                                         
search RasMol script viewer Motif-ligand binding stats  Catalytic site ..                                   ** *                                   ..                                                                                                                                                          ** *                                                                                                                                                           

Assembly 2     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 B : BETA-SECRETASE 1
member of: CATH:search2.40.70.10GENE3D:searchG3DSA_2.40.70.10PANTHER:searchPTHR13683/searchPTHR13683_SF245PFAM:searchPF00026PRINTS:searchBACE1/searchBACEFAMILY/searchPEPSINPROSITE PATTERNS:searchPS00141, SUPERFAMILY:searchSSF50630UniProt:searchP56817
JMol viewer RasMol script viewer  10V 503B  ..               **                * *  * *                               * *                                    *      *            *                                                                     *                             * **                                                                                                                                                          
JMol viewer RasMol script viewer  TLA 502B  ..          *    ||              * | |  | |           **                  | |                                    |     *|            |                                                                     |                             | ||                                                                                                                                                          
JMol viewer RasMol script viewer  TLA 501B  ..          |    ||              | | |  | |       * * ||                  | |                                 *****    ||            |                                                                     |                             | ||                                                                                                                                                          
sec str:  ...........eeee...eeeeeeee....eeeeeeee.....eeee...........hhhhh...eeeeeeeeeee..eeeeeeeeeeeee........eeeeeeeeeeee..........eeee..hhhhh.......hhhhhhhhhh.....eeeee.......hhhhhhhh..eeeee...hhh.eeeeeeeee.......ee.eeeeee..ee...hhhhhh...eee......eeeehhhhhhhhhhhhhhh.....hhhhhh....eee.....hhhhh..eeeeee.....eeeeeeehhhhheeee........eeeee.eeee...eeehhhhhh.eeeeeehhh.eeeeeee...........eeeeeee..hhhhhh..
sequence :  ..GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
seq num:  ..58        68        78        88        98        108       118       128       138       148       158       168       178       188       198       208       218       228       238       248       258       268       278       288       298       308       318       328       338       348       358       368       378       388       398       408       418       428       438      
search RasMol script viewer Motif-ligand binding stats  ASN_GLYCOSYLATION ..|||||||| |                      |  ||||    |    |  |    || || |||||||     |                    ^***|      ||||| ||^***||   |   || |  | || |   |    | || |       | |  ^***|  |        | |||||                       |  |||||| ||| |  |  ||||               |||  | ||| |  | ||||    | ||| |  |        | | ^***|   | ||||    | ||| |         | ||    |  |  |       | |     | ||  | ||           ||||||  
search RasMol script viewer Motif-ligand binding stats  CAMP_PHOSPHO_SITE ..^*|||||| |                      |  ||||    |    |  |    || || |||||||     |                      | |      ||||| ||  | ||   |   || |  | || |   |    | || |       | |      |  |        | |||||                       |  |||||| ||| |  |  ||||               |||  | ||| |  | ||||    | ||| |  |        | |  || |   | ||||    | ||| |         | ||    |  |  |       | |     | ||  | ||           ||||||  
search RasMol script viewer Motif-ligand binding stats  PKC_PHOSPHO_SITE .. ||||||| |                      |  ||||    |    |  |    || || ^**||||     |                      ^**      ||^** ||  | ||   |   || |  | || |   |    | || |       | |      |  |        | |||||                       |  |||||| ||| |  |  ||||               ^**  | ^** |  | ||||    | ||| |  |        | |  |^**   | ||||    | ||| |         | ||    |  |  |       | |     | ||  | ||           ||||||  
search RasMol script viewer Motif-ligand binding stats  CK2_PHOSPHO_SITE .. ^***||| |                      |  ||||    |    |  |    || || ^***|||     |                               ^***| ||  ^***   |   || |  | || |   |    | || |       | |      |  |        | |||||                       |  |||||| ||| |  ^***|||                |   ^***  |  | ||||    | ||| |  |        | |  |      | ||||    | |^***         | ||    |  |  |       | |     | ||  | ||           ||||||  
search RasMol script viewer Motif-ligand binding stats  MYRISTYL ..  || ||| |                      |  ||||    |    |  |    || || || ||||     |                               ||  | ||  | |    ^***** |  | || |   |    | || |       | |      |  |        ^*****|                       |  |||||| ||| |     ||||                |   |  |  |  | ||||    | ||| |  |        | |  |      | ||||    | ||| |         | |^*****  |  |       | |     | ||  | ||           ||||||  
search RasMol script viewer Motif-ligand binding stats  AMIDATION ..  || ||| |                      |  ||||    |    |  |    || || || ||||     |                               ||  | ||  | |        |  |  | || |   |    | || |       | |      |  |          ||| |                       |  |||||| ||| |     ||||                |   |  |  |  | ||||    | ||| |  |        | |  |      | ||||    | ||| |         | |        |  |       | |     | ||  | ||           ||||||  
search RasMol script viewer Motif-ligand binding stats  ASP_PROTEASE ..  || ||| |                      ***^********    |  |    || || || ||||     |                               ||  | ||  | |        |  |  | || |   |    | || |       | |      |  |          ||| |                       |  |||||| ||| |     ||||                |   |  |  |  | ||||    | ||| |  |        | |  |      | ||||    | ||| |         | |        |  |       | |     | ||  | ||           ||||||  
search RasMol script viewer Motif-ligand binding stats  alphabetamotif ..  *****| |                         ||||         |  |    || || || ||||     |                               ||  | ||  | |        |  |  | || |   |    | || |       | |      |  |          ||| |                       |  |||||| ||| |     ||||                |   |  |  |  | ||||    | ||| |  |        | |  |      *****|    | ||| |         | |        |  |       | |     | ||  | ||           ||||||  
search RasMol script viewer Motif-ligand binding stats  asxmotif ..  || ||| |                         ||||         |  |    || || || ||||     |                               ||  | ||  | |        |  |  | || |   |    | || |       | |      |  |          ||| |                       |  |||||***** |     ||||                |   |  |  |  | ||||    | ||| |  |        | |  |      | || |    | ||| |         | |        |  |       | |     | ||  | ||           ||||||  
search RasMol script viewer Motif-ligand binding stats  asxturn ..  || ||| |                         ***|         |  |    || || || ***|     |                               ||  | ||  | |        |  |  ***| |   |    | || |       | |      |  |          *** |                       |  |***|***|  |     ***|                |   |  |  |  | ||||    | ||| |  |        | |  |      | || |    | ||| |         | |        |  |       | |     | ||  ***|           ||||||  
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