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Structure of PDB 2pjt Chain C Binding Site BS05

Receptor Information >2pjt Chain C (length=159) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] YNVFTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTR LHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDE TWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTFMLPDDDV QGIQSLYGP

Ligand information Ligand ID 347 InChI InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26) InChIKey RXFCFGLSOUOCEA-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 CC#CCNc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO CACTVS 3.341 CC#CCNc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO ACDLabs 10.04 O=S(=O)(c1ccc(NCC#CC)cc1)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2 Formula C22 H31 N3 O6 S Name TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE ChEMBL CHEMBL236573 DrugBank DB07013 ZINC ZINC000028861972 PDB chain 2pjt Chain C Residue 401 [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 2pjt Structure-based design of TACE selective inhibitors: manipulations in the S1'-S3' pocket. Resolution 2.8 Å Binding residue (original residue number in PDB) Y151 L160 A161 H197 E198 H201 H207 L214 P217 Y219 Binding residue (residue number reindexed from 1) Y71 L80 A81 H117 E118 H121 H127 L134 P137 Y139 Annotation score 1 Binding affinity BindingDB: IC50=860nM

Enzymatic activity Catalytic site (original residue number in PDB) H197 E198 H201 H207 Catalytic site (residue number reindexed from 1) H117 E118 H121 H127 Enzyme Commision number 3.4.24.-

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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