Structure of PDB 5uwm Chain B Binding Site BS02

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 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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PDB5uwm Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		F241 P242
Binding residue
(residue number reindexed from 1)		F131 P132
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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