Structure of PDB 5uwm Chain B Binding Site BS08

Receptor Information
>5uwm Chain B (length=154) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGI
ADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSS
SKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYFMLPDDDVQGIQSL
YGPG
Ligand information
Ligand ID8OA
InChIInChI=1S/C25H28N4O4S/c1-14(2)21(24(32)26-3)28-23(31)20-12-11-19(33-20)16-9-7-15(8-10-16)13-34-25-27-18-6-4-5-17(18)22(30)29-25/h7-12,14,21H,4-6,13H2,1-3H3,(H,26,32)(H,28,31)(H,27,29,30)/t21-/m1/s1
InChIKeyAHTVZGHNJWEFAC-OAQYLSRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)NC)NC(=O)c1ccc(o1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3
CACTVS 3.385CNC(=O)[CH](NC(=O)c1oc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(C)C
CACTVS 3.385CNC(=O)[C@H](NC(=O)c1oc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(C)C
OpenEye OEToolkits 2.0.6CC(C)[C@H](C(=O)NC)NC(=O)c1ccc(o1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3
ACDLabs 12.01O=C(NC)C(NC(c1oc(cc1)c2ccc(cc2)CSC3=NC4=C(C(N3)=O)CCC4)=O)C(C)C
FormulaC25 H28 N4 O4 S
Name(R)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide
ChEMBLCHEMBL4090820
DrugBank
ZINC
PDB chain5uwm Chain B Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uwm Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		L184 L185 H222 E223 L239 F241 P242 I243 Y244 T245
Binding residue
(residue number reindexed from 1)		L74 L75 H112 E113 L129 F131 P132 I133 Y134 T135
Annotation score1
Binding affinityMOAD: ic50=356nM
BindingDB: IC50=356nM
Enzymatic activity
Catalytic site (original residue number in PDB) H222 E223 H226 H232
Catalytic site (residue number reindexed from 1) H112 E113 H116 H122
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:5uwm, PDBe:5uwm, PDBj:5uwm
PDBsum5uwm
PubMed28653849
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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