Structure of PDB 1bzs Chain A Binding Site BS05

Receptor Information
>1bzs Chain A (length=165) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FMLTPGNPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIF
TRISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDA
EETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYS
LPQDDIDGIQAIYGD
Ligand information
Ligand IDBSI
InChIInChI=1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1
InChIKeyBNVMUDXGABBWGP-OAQYLSRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N3Cc4ccccc4CC3C(=O)O
CACTVS 3.341OC(=O)[CH]1Cc2ccccc2CN1[S](=O)(=O)c3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)S(=O)(=O)[N@@]3Cc4ccccc4C[C@@H]3C(=O)O
CACTVS 3.341OC(=O)[C@H]1Cc2ccccc2CN1[S](=O)(=O)c3ccc(cc3)c4ccccc4
ACDLabs 10.04O=S(=O)(c2ccc(c1ccccc1)cc2)N4C(C(=O)O)Cc3c(cccc3)C4
FormulaC22 H19 N O4 S
Name2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID
ChEMBL
DrugBankDB03207
ZINCZINC000003872815
PDB chain1bzs Chain A Residue 250 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bzs Quantitative structure-activity relationship of human neutrophil collagenase (MMP-8) inhibitors using comparative molecular field analysis and X-ray structure analysis.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		I159 L160 A161 H197 E198 H201 H207 L214 P217 N218 Y219
Binding residue
(residue number reindexed from 1)		I81 L82 A83 H119 E120 H123 H129 L136 P139 N140 Y141
Annotation score1
Binding affinityMOAD: ic50=10nM
PDBbind-CN: -logKd/Ki=8.00,IC50=10nM
Enzymatic activity
Catalytic site (original residue number in PDB) H197 E198 H201 H207
Catalytic site (residue number reindexed from 1) H119 E120 H123 H129
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:1bzs, PDBe:1bzs, PDBj:1bzs
PDBsum1bzs
PubMed10354399
UniProtP22894|MMP8_HUMAN Neutrophil collagenase (Gene Name=MMP8)

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