Structure of PDB 4hu1 Chain B Binding Site BS02

Receptor Information
>4hu1 Chain B (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLSWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKY
DPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSAD
DHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIG
EPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVP
PLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPL
KGRKVRASFH
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 B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 H121 V123 F133 L200 T201 V202
Binding residue
(residue number reindexed from 1)		Q91 H93 H118 V120 F130 L197 T198 V199
Annotation score1
Binding affinityMOAD: Kd=29nM
PDBbind-CN: -logKd/Ki=7.54,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) H63 H93 H95 E105 H118 T198
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

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

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