Structure of PDB 1qji Chain A Binding Site BS02

Receptor Information
>1qji Chain A (length=200) Species: 6715 (Astacus astacus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAILGDEYLWSGGVIPYTFAGVSGADQSAILSGMQELEEKTCIRFVPRTT
ESDYVEIFTSGSGCWSYVGRISGAQQVSLQANGCVYHGTIIHELMHAIGF
YHEHTRMDRDNYVTINYQNVDPSMTSNFDIDTYSRYVGEDYQYYSIMHYG
KYSFSIQWGVLETIVPLQNGIDLTDPYDKAHMLQTDANQINNLYTNECSL
Ligand information
Ligand IDPKF
InChIInChI=1S/C36H51N6O9P/c1-25(34(45)41-21-12-19-30(41)35(46)50-2)40-52(48,49)31(23-26-13-5-3-6-14-26)39-32(43)28(17-9-10-20-37)38-33(44)29-18-11-22-42(29)36(47)51-24-27-15-7-4-8-16-27/h3-8,13-16,25,28-31H,9-12,17-24,37H2,1-2H3,(H,38,44)(H,39,43)(H2,40,48,49)/p+1/t25-,28-,29-,30-,31+/m0/s1
InChIKeyJVJRALIDWYDPLY-HEPRJOMSSA-O
SMILES
SoftwareSMILES
CACTVS 3.341COC(=O)[CH]1CCCN1C(=O)[CH](C)N[P](O)(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]3CCCN3C(=O)OCc4ccccc4
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N1CCC[C@H]1C(=O)OC)N[P@@](=O)([C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]3CCCN3C(=O)OCc4ccccc4)O
CACTVS 3.341COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[P@@](O)(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]3CCCN3C(=O)OCc4ccccc4
OpenEye OEToolkits 1.5.0CC(C(=O)N1CCCC1C(=O)OC)NP(=O)(C(Cc2ccccc2)NC(=O)C(CCCC[NH3+])NC(=O)C3CCCN3C(=O)OCc4ccccc4)O
ACDLabs 10.04O=C(NC(C(=O)NC(Cc1ccccc1)P(=O)(O)NC(C(=O)N2C(C(=O)OC)CCC2)C)CCCC[NH3+])C4N(C(=O)OCc3ccccc3)CCC4
FormulaC36 H52 N6 O9 P
NameCARBOBENZOXY-PRO-LYS-PHE-Y(PO2)-ALA-PRO-OME
ChEMBL
DrugBankDB01989
ZINC
PDB chain1qji Chain A Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1qji Structure of Astacin with a Transition-State Analogue Inhibitor
Resolution2.14 Å
Binding residue
(original residue number in PDB)		C64 W65 S66 Y67 H92 E93 H96 H102 Y149 D175
Binding residue
(residue number reindexed from 1)		C64 W65 S66 Y67 H92 E93 H96 H102 Y149 D175
Annotation score1
Binding affinityMOAD: Ki=14uM
PDBbind-CN: -logKd/Ki=4.85,Ki=14uM
Enzymatic activity
Catalytic site (original residue number in PDB) H92 E93 H96 H102 Y149
Catalytic site (residue number reindexed from 1) H92 E93 H96 H102 Y149
Enzyme Commision number 3.4.24.21: astacin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1qji, PDBe:1qji, PDBj:1qji
PDBsum1qji
PubMed8756323
UniProtP07584|ASTA_ASTAS Astacin

[Back to BioLiP]