Structure of PDB 6g9u Chain D Binding Site BS02

Receptor Information

>6g9u Chain D (length=239) Species: 9606 (Homo sapiens)

SPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSV
QLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHV
VHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEE
GSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLS
AKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP

Ligand information

• Ligand ID: ETK
• InChI: InChI=1S/C23H27F3N2O4S2/c24-17-18(25)22(34(27,31)32)20(28-16-6-4-2-1-3-5-7-16)19(26)21(17)33-13-12-14-8-10-15(11-9-14)23(29)30/h8-11,16,28H,1-7,12-13H2,(H,29,30)(H2,27,31,32)
• InChIKey: NSPLIZZJJJBIDP-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc(ccc1CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)NC3CCCCCCC3)F)C(=O)O
  CACTVS 3.385: N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCCC3
• Formula: C23 H27 F3 N2 O4 S2
• Name: 4-[2-[3-(cyclooctylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid
• PDB chain: 6g9u Chain D Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6g9u Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): R60 N62 H64 Q92 H94 H96 L198 T199 T200
• Binding residue (residue number reindexed from 1): R44 N46 H48 Q72 H74 H76 L179 T180 T181
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.2nM

Enzymatic activity

• Catalytic site (original residue number in PDB): H64 H94 H96 E106 H119 T199
• Catalytic site (residue number reindexed from 1): H48 H74 H76 E86 H99 T180
• Enzyme Commision number: 4.2.1.1: carbonic anhydrase.

Gene Ontology

Molecular Function

• GO:0004089 carbonate dehydratase activity
• GO:0008270 zinc ion binding

External links

• PDB: RCSB:6g9u, PDBe:6g9u, PDBj:6g9u
• PDBsum: 6g9u
• PubMed: 29928486
• UniProt: Q16790|CAH9_HUMAN Carbonic anhydrase 9 (Gene Name=CA9)