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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 ID RS2 InChI InChI=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) InChIKey ARIRIZBKMKMEBD-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.341 ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccccc3)cc2 ACDLabs 10.04 O=S(=O)(c2ccc(Oc1ccccc1)cc2)C3(CC(=O)NO)CCOCC3 OpenEye OEToolkits 1.5.0 c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)C3(CCOCC3)CC(=O)NO Formula C19 H21 N O6 S Name N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-PYRAN-4-YL]-ACETAMIDE ChEMBL CHEMBL1235735 DrugBank DB08491 ZINC ZINC000003873598 PDB chain 966c Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 966c Crystal structures of MMP-1 and -13 reveal the structural basis for selectivity of collagenase inhibitors. Resolution 1.9 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 score 1 Binding affinity MOAD: 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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