Structure of PDB 3kek Chain B Binding Site BS02

Receptor Information

>3kek Chain B (length=158) Species: 9606 (Homo sapiens)

TLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDG
IADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTS
SSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDV
QGIQSLYG

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 3kek Chain B Residue 902

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3kek Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis.
• Resolution: 1.97 Å
• Binding residue (original residue number in PDB): H172 D174 H187 H200
• Binding residue (residue number reindexed from 1): H63 D65 H78 H91
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H222 E223 H226 H232
• Catalytic site (residue number reindexed from 1): H113 E114 H117 H123
• 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

External links

• PDB: RCSB:3kek, PDBe:3kek, PDBj:3kek
• PDBsum: 3kek
• PubMed: 20005097
• UniProt: P45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)