Structure of PDB 3kej Chain B Binding Site BS04

Receptor Information

>3kej Chain B (length=157) Species: 9606 (Homo sapiens)

TLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDG
IADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTS
SSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDV
QGIQSLY

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 3kej Chain B Residue 904

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3kej 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: 2.3 Å
• Binding residue (original residue number in PDB): D162 N194 G196 D198
• Binding residue (residue number reindexed from 1): D53 N85 G87 D89
• 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:3kej, PDBe:3kej, PDBj:3kej
• PDBsum: 3kej
• PubMed: 20005097
• UniProt: P45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)