Structure of PDB 3wv2 Chain B Binding Site BS05

Receptor Information
>3wv2 Chain B (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTR
LHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDE
TWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGHFMLPDD
DVQGIQSLYGP
Ligand information
Ligand IDWGG
InChIInChI=1S/C17H15N3O3/c1-23-12-6-4-5-11(9-12)10-18-17(22)15-19-14-8-3-2-7-13(14)16(21)20-15/h2-9H,10H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyAARSEFXVCWMMKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cccc(CNC(=O)C2=Nc3ccccc3C(=O)N2)c1
OpenEye OEToolkits 1.7.6COc1cccc(c1)CNC(=O)C2=Nc3ccccc3C(=O)N2
ACDLabs 12.01O=C(C2=Nc1c(cccc1)C(=O)N2)NCc3cccc(OC)c3
FormulaC17 H15 N3 O3
NameN-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
ChEMBLCHEMBL3337869
DrugBank
ZINC
PDB chain3wv2 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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PDB3wv2 Thieno[2,3-d]pyrimidine-2-carboxamides bearing a carboxybenzene group at 5-position: highly potent, selective, and orally available MMP-13 inhibitors interacting with the S1′′ binding site.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L218 V219 H222 L239 F241 I243 Y244 T245 T247 F252 P255
Binding residue
(residue number reindexed from 1)		L113 V114 H117 L134 F136 I138 Y139 T140 T142 F145 P148
Annotation score1
Binding affinityMOAD: ic50=12nM
BindingDB: IC50=5.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) H222 E223 H226 H232
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3wv2, PDBe:3wv2, PDBj:3wv2
PDBsum3wv2
PubMed25192810
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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