Structure of PDB 2ovz Chain A Binding Site BS08

Receptor Information
>2ovz Chain A (length=159) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRV
YSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDEL
WSLGKGQGYSLFLVAAHQFGHALGLDHSSVPEALMYPMYRFTEGPPLHKD
DVNGIRHLY
Ligand information
Ligand ID5MR
InChIInChI=1S/C30H29N4O5P/c31-29(35)28(16-21-18-32-26-14-8-7-13-25(21)26)33-30(36)22(19-40(37,38)24-11-5-2-6-12-24)15-23-17-27(34-39-23)20-9-3-1-4-10-20/h1-14,17-18,22,28,32H,15-16,19H2,(H2,31,35)(H,33,36)(H,37,38)/t22-,28+/m1/s1
InChIKeyNVKXUGMYWINPEL-DFHRPNOPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc3onc(c3)c4ccccc4)C[P@@](O)(=O)c5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc(on2)C[C@H](C[P@@](=O)(c3ccccc3)O)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)N
ACDLabs 10.04O=C(N)C(NC(=O)C(CP(=O)(O)c1ccccc1)Cc3onc(c2ccccc2)c3)Cc5c4ccccc4nc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc(on2)CC(CP(=O)(c3ccccc3)O)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)N
CACTVS 3.341NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](Cc3onc(c3)c4ccccc4)C[P](O)(=O)c5ccccc5
FormulaC30 H29 N4 O5 P
NameNALPHA-{(2S)-3-[(S)-HYDROXY(PHENYL)PHOSPHORYL]-2-[(3-PHENYLISOXAZOL-5-YL)METHYL]PROPANOYL}-L-TRYPTOPHANAMIDE
ChEMBL
DrugBank
ZINCZINC000016052324
PDB chain2ovz Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2ovz Crystal Structures of MMP-9 Complexes with Five Inhibitors: Contribution of the Flexible Arg424 Side-chain to Selectivity.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F110 G186 L187 L188 H190 V398 H401 Q402 H405 H411 L418 Y420 M422 Y423
Binding residue
(residue number reindexed from 1)		F1 G77 L78 L79 H81 V114 H117 Q118 H121 H127 L134 Y136 M138 Y139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,Ki=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) H401 Q402 H405 H411
Catalytic site (residue number reindexed from 1) H117 Q118 H121 H127
Enzyme Commision number 3.4.24.35: gelatinase B.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0031012 extracellular matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ovz, PDBe:2ovz, PDBj:2ovz
PDBsum2ovz
PubMed17599356
UniProtP14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)

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