Structure of PDB 2pjt Chain D Binding Site BS05

Receptor Information
>2pjt Chain D (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFPTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFT
RLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDD
ETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTHFMLPDD
DVQGIQSLYGP
Ligand information
Ligand ID347
InChIInChI=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)
InChIKeyRXFCFGLSOUOCEA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC#CCNc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO
CACTVS 3.341CC#CCNc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO
ACDLabs 10.04O=S(=O)(c1ccc(NCC#CC)cc1)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2
FormulaC22 H31 N3 O6 S
NameTERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE
ChEMBLCHEMBL236573
DrugBankDB07013
ZINCZINC000028861972
PDB chain2pjt Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pjt Structure-based design of TACE selective inhibitors: manipulations in the S1'-S3' pocket.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L159 L160 A161 H197 E198 H201 H207 P217 I218 T220
Binding residue
(residue number reindexed from 1)		L80 L81 A82 H118 E119 H122 H128 P138 I139 T141
Annotation score1
Binding affinityBindingDB: IC50=860nM
Enzymatic activity
Catalytic site (original residue number in PDB) H197 E198 H201 H207
Catalytic site (residue number reindexed from 1) H118 E119 H122 H128
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2pjt, PDBe:2pjt, PDBj:2pjt
PDBsum2pjt
PubMed17606376
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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