Structure of PDB 1b8y Chain A Binding Site BS06

Receptor Information
>1b8y Chain A (length=167) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTF
SRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDD
DEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRF
RLSQDDINGIQSLYGPP
Ligand information
Ligand IDIN7
InChIInChI=1S/C19H22N2O4S/c22-19(23)14-20-26(24,25)18-8-6-17(7-9-18)21-12-10-16(11-13-21)15-4-2-1-3-5-15/h1-9,16,20H,10-14H2,(H,22,23)
InChIKeyGNSLACGSDSJAIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)NCC(=O)O
ACDLabs 10.04O=C(O)CNS(=O)(=O)c1ccc(cc1)N3CCC(c2ccccc2)CC3
CACTVS 3.341OC(=O)CN[S](=O)(=O)c1ccc(cc1)N2CCC(CC2)c3ccccc3
FormulaC19 H22 N2 O4 S
Name[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID
ChEMBL
DrugBankDB07986
ZINCZINC000001486750
PDB chain1b8y Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1b8y X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L164 A165 L197 H201 E202 H211 L218 P221 L222 Y223 H224
Binding residue
(residue number reindexed from 1)		L82 A83 L115 H119 E120 H129 L136 P139 L140 Y141 H142
Annotation score1
Binding affinityMOAD: Ki=14nM
PDBbind-CN: -logKd/Ki=7.85,Ki=14nM
Enzymatic activity
Catalytic site (original residue number in PDB) H201 E202 H205 H211
Catalytic site (residue number reindexed from 1) H119 E120 H123 H129
Enzyme Commision number 3.4.24.17: stromelysin 1.
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:1b8y, PDBe:1b8y, PDBj:1b8y
PDBsum1b8y
PubMed10422833
UniProtP08254|MMP3_HUMAN Stromelysin-1 (Gene Name=MMP3)

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