Structure of PDB 5b5p Chain A Binding Site BS06

Receptor Information
>5b5p Chain A (length=167) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF
TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD
DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGHFMLP
DDDVQGIQSLYGPGDED
Ligand information
Ligand IDWNN
InChIInChI=1S/C20H18N6O3S/c27-18-15-6-1-2-7-16(15)24-17(25-18)19(28)21-11-13-4-3-5-14(10-13)29-8-9-30-20-22-12-23-26-20/h1-7,10,12H,8-9,11H2,(H,21,28)(H,22,23,26)(H,24,25,27)
InChIKeyOXTBPBSHWBJLJN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(NCc1cccc(OCCSc2n[nH]cn2)c1)C3=Nc4ccccc4C(=O)N3
ACDLabs 12.01O=C1c4ccccc4N=C(N1)C(=O)NCc3cc(OCCSc2ncnn2)ccc3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)NC(=N2)C(=O)NCc3cccc(c3)OCCSc4nc[nH]n4
FormulaC20 H18 N6 O3 S
Name4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide
ChEMBLCHEMBL4083954
DrugBank
ZINCZINC000114402846
PDB chain5b5p 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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PDB5b5p Discovery of Novel, Highly Potent, and Selective Matrix Metalloproteinase (MMP)-13 Inhibitors with a 1,2,4-Triazol-3-yl Moiety as a Zinc Binding Group Using a Structure-Based Design Approach
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L218 H222 E223 H226 H232 L239 F241 P242 I243 Y244 T245 T247 F252 P255
Binding residue
(residue number reindexed from 1)		L115 H119 E120 H123 H129 L136 F138 P139 I140 Y141 T142 T144 F147 P150
Annotation score1
Binding affinityMOAD: ic50=0.2nM
PDBbind-CN: -logKd/Ki=9.70,IC50=0.2nM
BindingDB: IC50=0.200000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H222 E223 H226 H232
Catalytic site (residue number reindexed from 1) H119 E120 H123 H129
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:5b5p, PDBe:5b5p, PDBj:5b5p
PDBsum5b5p
PubMed27966948
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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