Structure of PDB 5uwk Chain A Binding Site BS06

Receptor Information
>5uwk Chain A (length=160) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRL
HDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDET
WTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGFMLPDDDV
QGIQSLYGPG
Ligand information
Ligand ID8OM
InChIInChI=1S/C25H27N3O5S2/c1-15(2)22(24(30)31)28-35(32,33)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-34-25-26-21-5-3-4-20(21)23(29)27-25/h6-13,15,22,28H,3-5,14H2,1-2H3,(H,30,31)(H,26,27,29)/t22-/m0/s1
InChIKeyGPMDDUDPGNYEJM-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3
CACTVS 3.385CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3
CACTVS 3.385CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(O)=O
ACDLabs 12.01c4c(c3ccc(CSC=1NC(C2=C(N=1)CCC2)=O)cc3)ccc(c4)S(NC(C(=O)O)C(C)C)(=O)=O
FormulaC25 H27 N3 O5 S2
Name(S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid
ChEMBLCHEMBL4062836
DrugBank
ZINC
PDB chain5uwk Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uwk Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L184 L185 A186 H222 E223 H226 H232 L239 F241 I243 Y244 T245 T247 P255
Binding residue
(residue number reindexed from 1)		L78 L79 A80 H116 E117 H120 H126 L133 F135 I137 Y138 T139 T141 P146
Annotation score1
Binding affinityMOAD: Ki=2.3nM
PDBbind-CN: -logKd/Ki=8.64,Ki=2.3nM
BindingDB: IC50=2.2nM,Ki=2.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) H222 E223 H226 H232
Catalytic site (residue number reindexed from 1) H116 E117 H120 H126
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:5uwk, PDBe:5uwk, PDBj:5uwk
PDBsum5uwk
PubMed28653849
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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