Structure of PDB 4re6 Chain A Binding Site BS01 |
| >4re6 Chain A (length=577) Species: 272557 (Aeropyrum pernix K1)
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MPVEFSRIVRDVERLIAVEKYSLQGVVDGDKLLVVGFSEGSVNAYLYDGG
ETVKLNREPINSVLDPHYGVGRVILVRDVSKGAEQHALFKVNTSRPGEEQ
RLEAVKPMRILSGVDTGEAVVFTGATEDRVALYALDGGGLRELARLPGFG
FVSDIRGDLIAGLGFFGGGRVSLFTSNLSSGGLRVFDSGEGSFSSASISP
GMKVTAGLETAREARLVTVDPRDGSVEDLELPSKDFSSYRPTAITWLGYL
PDGRLAVVARREGRSAVFIDGERVEAPQGNHGRVVLWRGKLVTSHTSLST
PPRIVSLPSGEPLLEGGLPEDLRRSIAGSRLVWVESFDGSRVPTYVLESG
RAPTPGPTVVLVHGGPFAEDSDSWDTFAASLAAAGFHVVMPNYRGSTGYG
EEWRLKIIGDPCGGELEDVSAAARWARESGLASELYIMGYSYGGYMTLCA
LTMKPGLFKAGVAGASVVDWEEMYELSDAAFRNFIEQLTGGSREIMRSRS
PINHVDRIKEPLALIHPQNDSRTPLKPLLRLMGELLARGKTFEAHIIPDA
GHAINTMEDAVKILLPAVFFLATQRER |
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| Ligand ID | Y3A |
| InChI | InChI=1S/C22H26ClN3O5/c23-12-19(27)18(11-16-7-3-1-4-8-16)26-21(29)14-24-20(28)13-25-22(30)31-15-17-9-5-2-6-10-17/h1-10,18-19,27H,11-15H2,(H,24,28)(H,25,30)(H,26,29)/t18-,19-/m0/s1 |
| InChIKey | WLEADEPGUSFGIL-OALUTQOASA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | O[C@@H](CCl)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2 | | CACTVS 3.385 | O[CH](CCl)[CH](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2 | | OpenEye OEToolkits 1.7.6 | c1ccc(cc1)CC(C(CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2 | | ACDLabs 12.01 | ClCC(O)C(NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)Cc2ccccc2 | | OpenEye OEToolkits 1.7.6 | c1ccc(cc1)C[C@@H]([C@H](CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2 |
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| Formula | C22 H26 Cl N3 O5 |
| Name | N-[(benzyloxy)carbonyl]glycyl-N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]glycinamide;
Z-Gly-Gly-Phe-Chloromethyl ketone (bound form) |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000263621179
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| PDB chain | 4re6 Chain A Residue 601
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| Catalytic site (original residue number in PDB) |
S42 E43 |
| Catalytic site (residue number reindexed from 1) |
S38 E39 |
| Enzyme Commision number |
3.4.19.1: acylaminoacyl-peptidase. |
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