Structure of PDB 4hu1 Chain A Binding Site BS02

Receptor Information
>4hu1 Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYD
PSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADD
HGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGE
PNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPP
LLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLK
GRKVRASFH
Ligand information
Ligand IDV13
InChIInChI=1S/C8H7F4NO5S2/c9-3-5(11)8(20(13,17)18)6(12)4(10)7(3)19(15,16)2-1-14/h14H,1-2H2,(H2,13,17,18)
InChIKeyWZGGLNWNBUCLIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[S](=O)(=O)c1c(F)c(F)c(c(F)c1F)[S](=O)(=O)CCO
ACDLabs 12.01Fc1c(F)c(c(F)c(F)c1S(=O)(=O)N)S(=O)(=O)CCO
OpenEye OEToolkits 1.7.6C(CS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F)F)O
FormulaC8 H7 F4 N O5 S2
Name2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
ChEMBLCHEMBL2333417
DrugBank
ZINCZINC000095586323
PDB chain4hu1 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4hu1 4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Q94 H96 H98 H121 V123 F133 V145 L200 T201 V202 W211
Binding residue
(residue number reindexed from 1)		Q90 H92 H94 H117 V119 F129 V141 L196 T197 V198 W207
Annotation score1
Binding affinityMOAD: Kd=29nM
BindingDB: Kd=29nM
Enzymatic activity
Catalytic site (original residue number in PDB) H66 H96 H98 E108 H121 T201
Catalytic site (residue number reindexed from 1) H62 H92 H94 E104 H117 T197
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0006730 one-carbon metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0043209 myelin sheath
GO:0043231 intracellular membrane-bounded organelle

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4hu1, PDBe:4hu1, PDBj:4hu1
PDBsum4hu1
PubMed23394791
UniProtQ8N1Q1|CAH13_HUMAN Carbonic anhydrase 13 (Gene Name=CA13)

[Back to BioLiP]