Structure of PDB 966c Chain A Binding Site BS06

Receptor Information
>966c Chain A (length=157) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RWEQTHLTYRIENYTPDLPRADVDHAIEKAFQLWSNVTPLTFTKVSEGQA
DIMISFVRGDHRDNSPFDGPGGNLAHAFQPGPGIGGDAHFDEDERWTNNF
REYNLHRVAAHELGHSLGLSHSTDIGALMYPSYTFSGDVQLAQDDIDGIQ
AIYGRSQ
Ligand information
Ligand IDRS2
InChIInChI=1S/C19H21NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,20,21)
InChIKeyARIRIZBKMKMEBD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccccc3)cc2
ACDLabs 10.04O=S(=O)(c2ccc(Oc1ccccc1)cc2)C3(CC(=O)NO)CCOCC3
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)C3(CCOCC3)CC(=O)NO
FormulaC19 H21 N O6 S
NameN-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-PYRAN-4-YL]-ACETAMIDE
ChEMBLCHEMBL1235735
DrugBankDB08491
ZINCZINC000003873598
PDB chain966c Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB966c Crystal structures of MMP-1 and -13 reveal the structural basis for selectivity of collagenase inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N180 L181 H218 E219 H222 H228 L235 Y237 S239 T241
Binding residue
(residue number reindexed from 1)		N73 L74 H111 E112 H115 H121 L128 Y130 S132 T134
Annotation score1
Binding affinityMOAD: Ki=23nM
PDBbind-CN: -logKd/Ki=7.64,Ki=23nM
BindingDB: Ki=23nM
Enzymatic activity
Catalytic site (original residue number in PDB) H218 E219 H222 H228
Catalytic site (residue number reindexed from 1) H111 E112 H115 H121
Enzyme Commision number 3.4.24.7: interstitial 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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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:966c, PDBe:966c, PDBj:966c
PDBsum966c
PubMed10074939
UniProtP03956|MMP1_HUMAN Interstitial collagenase (Gene Name=MMP1)

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