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Structure of PDB 1zp5 Chain A Binding Site BS05

Receptor Information
>1zp5 Chain A (length=163) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLTPGNPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFT
RISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAE
ETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSL
PQDDIDGIQAIYG
Ligand information
Ligand ID2NI
InChIInChI=1S/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)
InChIKeyGVMUNGGWXRKCEU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO
ACDLabs 10.04N#Cc2ccc(c1ccc(OCCN(C(=O)NO)C)cc1)cc2
FormulaC17 H17 N3 O3
NameN-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA
ChEMBLCHEMBL200435
DrugBankDB06971
ZINCZINC000016051742
PDB chain1zp5 Chain A Residue 1000 [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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PDB1zp5 N-Hydroxyurea as zinc binding group in matrix metalloproteinase inhibition: Mode of binding in a complex with MMP-8.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I159 L160 A161 V194 H197 E198 L214 Y216 P217 N218 Y219
Binding residue
(residue number reindexed from 1)		I80 L81 A82 V115 H118 E119 L135 Y137 P138 N139 Y140
Annotation score1
Binding affinityMOAD: ic50=1200uM
PDBbind-CN: -logKd/Ki=2.92,IC50=1200uM
BindingDB: IC50=1200000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H197 E198 H201 H207
Catalytic site (residue number reindexed from 1) H118 E119 H122 H128
Enzyme Commision number 3.4.24.34: neutrophil collagenase.
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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Cellular Component
External links
PDB RCSB:1zp5, PDBe:1zp5, PDBj:1zp5
PDBsum1zp5
PubMed16242329
UniProtP22894|MMP8_HUMAN Neutrophil collagenase (Gene Name=MMP8)

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