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BioLiP

Structure of PDB 6fe0 Chain B Binding Site BS02

Receptor Information
>6fe0 Chain B (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSV
QLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHV
VHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEE
GSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLS
AKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP
Ligand information
Ligand IDV90
InChIInChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
InChIKeyZUTOCUUMVDYVHW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N)c2c(F)c(F)c(SCCO)c(F)c2NC1CCCCCCC1
CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC2CCCCCCC2
OpenEye OEToolkits 1.7.6C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)N)F)F)SCCO)F
FormulaC16 H23 F3 N2 O3 S2
Name2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
ChEMBLCHEMBL3359179
DrugBank
ZINCZINC000209010090
PDB chain6fe0 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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PDB6fe0 Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		N62 Q92 H94 H96 V131 L198 T199 T200
Binding residue
(residue number reindexed from 1)		N46 Q72 H74 H76 V110 L179 T180 T181
Annotation score1
Binding affinityMOAD: Kd=1.1nM
BindingDB: Kd=15nM
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

View graph for
Molecular Function
External links
PDB RCSB:6fe0, PDBe:6fe0, PDBj:6fe0
PDBsum6fe0
PubMed29928486
UniProtQ16790|CAH9_HUMAN Carbonic anhydrase 9 (Gene Name=CA9)

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