Structure of PDB 6fe1 Chain B Binding Site BS02

Receptor Information
>6fe1 Chain B (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNN
GHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPA
EIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEE
IAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQT
VMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP
Ligand information
Ligand IDV14
InChIInChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
InChIKeyHFJJAVOBUVMVFQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCO)F)F)S(=O)(=O)N)F
CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)[S](=O)(=O)CCO
ACDLabs 12.01O=S(=O)(N)c2c(F)c(NC1CCCCCCC1)c(c(F)c2F)S(=O)(=O)CCO
FormulaC16 H23 F3 N2 O5 S2
Name3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
ChEMBLCHEMBL3359181
DrugBank
ZINCZINC000208946432
PDB chain6fe1 Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6fe1 Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		N62 H64 H94 H96 H119 L198 T199
Binding residue
(residue number reindexed from 1)		N50 H52 H78 H80 H103 L183 T184
Annotation score1
Binding affinityMOAD: Kd=0.05nM
BindingDB: Kd=<10.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H52 H78 H80 E90 H103 T184
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0008270 zinc ion binding

View graph for
Molecular Function
External links
PDB RCSB:6fe1, PDBe:6fe1, PDBj:6fe1
PDBsum6fe1
PubMed29928486
UniProtQ16790|CAH9_HUMAN Carbonic anhydrase 9 (Gene Name=CA9)

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