Structure of PDB 6g98 Chain B Binding Site BS02

Receptor Information
>6g98 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 IDER5
InChIInChI=1S/C27H35F3N2O4S2/c28-21-22(29)26(38(31,35)36)24(32-20-10-8-6-4-2-1-3-5-7-9-11-20)23(30)25(21)37-17-16-18-12-14-19(15-13-18)27(33)34/h12-15,20,32H,1-11,16-17H2,(H,33,34)(H2,31,35,36)
InChIKeyBMKRNBDPIOXDOC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCCCCCCC3
OpenEye OEToolkits 2.0.6c1cc(ccc1CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)NC3CCCCCCCCCCC3)F)C(=O)O
FormulaC27 H35 F3 N2 O4 S2
Name4-[2-[3-(cyclododecylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6g98 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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PDB6g98 Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		R60 N62 H64 Q92 H94 H96 V121 L198 T199 T200
Binding residue
(residue number reindexed from 1)		R48 N50 H52 Q76 H78 H80 V105 L183 T184 T185
Annotation score1
Binding affinityMOAD: Kd=0.16nM
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:6g98, PDBe:6g98, PDBj:6g98
PDBsum6g98
PubMed29928486
UniProtQ16790|CAH9_HUMAN Carbonic anhydrase 9 (Gene Name=CA9)

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