Structure of PDB 3wv2 Chain B Binding Site BS01

Receptor Information

>3wv2 Chain B (length=161) Species: 9606 (Homo sapiens)

YNVFTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTR
LHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDE
TWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGHFMLPDD
DVQGIQSLYGP

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: 3wv2 Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wv2 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.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): H222 H226 H232
• Binding residue (residue number reindexed from 1): H117 H121 H127
• Annotation score: 4

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

External links

• PDB: RCSB:3wv2, PDBe:3wv2, PDBj:3wv2
• PDBsum: 3wv2
• PubMed: 25192810
• UniProt: P45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)