Structure of PDB 5n5j Chain A Binding Site BS06

Receptor Information

>5n5j Chain A (length=158) Species: 9606 (Homo sapiens)

GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTG
MADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTT
HSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDI
RGIQSLYG

Ligand information

• Ligand ID: 8NT
• InChI: InChI=1S/C11H21NO4S3/c13-11(12-7-3-9-19(14,15)16)5-2-1-4-10-6-8-17-18-10/h10H,1-9H2,(H,12,13)(H,14,15,16)/t10-/m0/s1
• InChIKey: SZYIEKXYLQGLFW-JTQLQIEISA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: C1CSSC1CCCCC(=O)NCCCS(=O)(=O)O
  OpenEye OEToolkits 2.0.6: C1CSS[C@H]1CCCCC(=O)NCCCS(=O)(=O)O
  CACTVS 3.385: O[S](=O)(=O)CCCNC(=O)CCCC[C@H]1CCSS1
  CACTVS 3.385: O[S](=O)(=O)CCCNC(=O)CCCC[CH]1CCSS1
• Formula: C11 H21 N O4 S3
• Name: 3-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]propane-1-sulfonic acid
• PDB chain: 5n5j Chain A Residue 307

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5n5j Lipoyl-Homotaurine Derivative (ADM_12) Reverts Oxaliplatin-Induced Neuropathy and Reduces Cancer Cells Malignancy by Inhibiting Carbonic Anhydrase IX (CAIX).
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): G179 L181 H218 E219 V235 P238 T239 Y240 K241
• Binding residue (residue number reindexed from 1): G74 L76 H113 E114 V130 P133 T134 Y135 K136
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H218 E219 H222 H228
• Catalytic site (residue number reindexed from 1): H113 E114 H117 H123
• Enzyme Commision number: 3.4.24.65: macrophage elastase.

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:5n5j, PDBe:5n5j, PDBj:5n5j
• PDBsum: 5n5j
• PubMed: 29048889
• UniProt: P39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)