Structure of PDB 1zs0 Chain A Binding Site BS05

Receptor Information
>1zs0 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 IDEIN
InChIInChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m0/s1
InChIKeyBZVYQWLRCHLAGK-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC)P(=O)(O)O
ACDLabs 10.04O=P(O)(O)C(NS(=O)(=O)c2ccc(c1ccc(OC)cc1)cc2)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC)P(=O)(O)O
CACTVS 3.341COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N[CH](C(C)C)[P](O)(O)=O
CACTVS 3.341COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N[C@H](C(C)C)[P](O)(O)=O
FormulaC17 H22 N O6 P S
Name(1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID
ChEMBLCHEMBL382201
DrugBankDB07713
ZINCZINC000013680269
PDB chain1zs0 Chain A Residue 994 [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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PDB1zs0 Structural insight into the stereoselective inhibition of MMP-8 by enantiomeric sulfonamide phosphonates.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		I159 L160 A161 L193 V194 H197 E198 H201 H207 L214 Y216 P217 N218 Y219
Binding residue
(residue number reindexed from 1)		I80 L81 A82 L114 V115 H118 E119 H122 H128 L135 Y137 P138 N139 Y140
Annotation score1
Binding affinityMOAD: Ki=0.7uM
PDBbind-CN: -logKd/Ki=6.15,Ki=700nM
BindingDB: Ki=700nM,IC50=810nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1zs0, PDBe:1zs0, PDBj:1zs0
PDBsum1zs0
PubMed16451058
UniProtP22894|MMP8_HUMAN Neutrophil collagenase (Gene Name=MMP8)

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