Structure of PDB 1bm6 Chain A Binding Site BS06

Receptor Information

>1bm6 Chain A (length=173) Species: 9606 (Homo sapiens)

FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTF
SRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDD
DEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRF
RLSQDDINGIQSLYGPPPDSPET

Ligand information

• Ligand ID: MSB
• InChI: InChI=1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5,11H,1H3
• InChIKey: XUNSZADDFLWFOL-UHFFFAOYSA-N
• SMILES:
  : ether
  OpenEye OEToolkits 1.5.0: COc1ccc(cc1)S(=O)=O
  CACTVS 3.341: COc1ccc(cc1)[SH](=O)=O
• Formula: C7 H8 O3 S
• Name: 1-METHYLOXY-4-SULFONE-BENZENE
• ZINC: ZINC000150339282
• PDB chain: 1bm6 Chain A Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1bm6 Solution structure of the catalytic domain of human stromelysin-1 complexed to a potent, nonpeptidic inhibitor.
• Resolution: N/A
• Binding residue (original residue number in PDB): N162 L164 V198 H201 L218 M219 P221 L222
• Binding residue (residue number reindexed from 1): N80 L82 V116 H119 L136 M137 P139 L140
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=7.89,Ki=13nM

Enzymatic activity

• Catalytic site (original residue number in PDB): H201 E202 H205 H211
• Catalytic site (residue number reindexed from 1): H119 E120 H123 H129
• Enzyme Commision number: 3.4.24.17: stromelysin 1.

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:1bm6, PDBe:1bm6, PDBj:1bm6
• PDBsum: 1bm6
• PubMed: 9760240
• UniProt: P08254|MMP3_HUMAN Stromelysin-1 (Gene Name=MMP3)