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Structure of PDB 1ciz Chain A Binding Site BS06

Receptor Information >1ciz 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 ID DPS InChI InChI=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 InChIKey ULOTXPTWJAUGGE-MHZLTWQESA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O OpenEye OEToolkits 1.5.0 c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O CACTVS 3.341 OC(=O)[C@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)N4CCC(CC4)c5ccccc5 ACDLabs 10.04 O=C(O)C(NS(=O)(=O)c1ccc(cc1)N3CCC(c2ccccc2)CC3)Cc5c4ccccc4nc5 CACTVS 3.341 OC(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)N4CCC(CC4)c5ccccc5 Formula C28 H29 N3 O4 S Name 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID ChEMBL CHEMBL91649 DrugBank DB02449 ZINC ZINC000003827526 PDB chain 1ciz Chain A Residue 307 [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 1ciz X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity. Resolution 1.64 Å Binding residue (original residue number in PDB) L164 A165 L197 H201 E202 H205 H211 P221 L222 Y223 H224 F232 Binding residue (residue number reindexed from 1) L82 A83 L115 H119 E120 H123 H129 P139 L140 Y141 H142 F150 Annotation score 1 Binding affinity MOAD: Ki=36nM PDBbind-CN: -logKd/Ki=7.44,Ki=36nM

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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