Structure of PDB 5b5o Chain B Binding Site BS05

Receptor Information
>5b5o Chain B (length=165) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF
TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD
DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFM
LPDDDVQGIQSLYGP
Ligand information
Ligand IDWMM
InChIInChI=1S/C12H11N5S2/c1-2-4-9(5-3-1)15-12-16-10(7-19-12)6-18-11-13-8-14-17-11/h1-5,7-8H,6H2,(H,15,16)(H,13,14,17)
InChIKeyWLZCMHNSPJKOQN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(csc1Nc2ccccc2)CSc3nncn3
OpenEye OEToolkits 1.7.6c1ccc(cc1)Nc2nc(cs2)CSc3[nH]cnn3
CACTVS 3.370C(Sc1[nH]cnn1)c2csc(Nc3ccccc3)n2
FormulaC12 H11 N5 S2
NameN-phenyl-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1,3-thiazol-2-amine
ChEMBLCHEMBL1511860
DrugBank
ZINCZINC000013683603
PDB chain5b5o 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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PDB5b5o 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
Resolution1.2 Å
Binding residue
(original residue number in PDB)		A186 L218 H222 E223 H232 L239 F241 P242 I243
Binding residue
(residue number reindexed from 1)		A83 L115 H119 E120 H129 L136 F138 P139 I140
Annotation score1
Binding affinityMOAD: ic50=1900nM
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:5b5o, PDBe:5b5o, PDBj:5b5o
PDBsum5b5o
PubMed27966948
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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