Structure of PDB 1caq Chain A Binding Site BS06

Receptor Information
>1caq Chain A (length=168) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTF
SRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDD
DEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRF
RLSQDDINGIQSLYGPPP
Ligand information
Ligand IDDPS
InChIInChI=1S/C28H29N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,29-30H,14-18H2,(H,32,33)/t27-/m0/s1
InChIKeyULOTXPTWJAUGGE-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O
CACTVS 3.341OC(=O)[C@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)N4CCC(CC4)c5ccccc5
ACDLabs 10.04O=C(O)C(NS(=O)(=O)c1ccc(cc1)N3CCC(c2ccccc2)CC3)Cc5c4ccccc4nc5
CACTVS 3.341OC(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)N4CCC(CC4)c5ccccc5
FormulaC28 H29 N3 O4 S
Name3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID
ChEMBLCHEMBL91649
DrugBankDB02449
ZINCZINC000003827526
PDB chain1caq Chain A Residue 502 [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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PDB1caq X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L164 A165 H201 E202 H205 H211 P221 L222 Y223 H224 L226
Binding residue
(residue number reindexed from 1)		L82 A83 H119 E120 H123 H129 P139 L140 Y141 H142 L144
Annotation score1
Binding affinityMOAD: Ki=19nM
PDBbind-CN: -logKd/Ki=7.72,Ki=19nM
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:1caq, PDBe:1caq, PDBj:1caq
PDBsum1caq
PubMed10422833
UniProtP08254|MMP3_HUMAN Stromelysin-1 (Gene Name=MMP3)

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