Structure of PDB 3r17 Chain B Binding Site BS02

Receptor Information
>3r17 Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQ
ATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQ
GSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAK
PGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLL
ECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNR
QIKASFK
Ligand information
Ligand ID5UM
InChIInChI=1S/C12H11FN2O3S2/c13-10-7-9(20(14,17)18)3-4-11(10)15-12(16)6-8-2-1-5-19-8/h1-5,7H,6H2,(H,15,16)(H2,14,17,18)
InChIKeyXAKMDYVUOKFDSL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[S](=O)(=O)c1ccc(NC(=O)Cc2sccc2)c(F)c1
ACDLabs 12.01O=C(Nc1ccc(cc1F)S(=O)(=O)N)Cc2sccc2
OpenEye OEToolkits 1.7.0c1cc(sc1)CC(=O)Nc2ccc(cc2F)S(=O)(=O)N
FormulaC12 H11 F N2 O3 S2
NameN-(2-fluoro-4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide
ChEMBLCHEMBL574246
DrugBank
ZINC
PDB chain3r17 Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r17 Conformational variability of different sulfonamide inhibitors with thienyl-acetamido moieties attributes to differential binding in the active site of cytosolic human carbonic anhydrase isoforms.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H94 H119 L198 T199 T200 P202
Binding residue
(residue number reindexed from 1)		H91 H116 L194 T195 T196 P198
Annotation score1
Binding affinityMOAD: Ki=390nM
PDBbind-CN: -logKd/Ki=6.41,Ki=390nM
BindingDB: Ki=390nM
Enzymatic activity
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
4.2.1.69: cyanamide hydratase.
Gene Ontology
Molecular Function
GO:0004064 arylesterase activity
GO:0004089 carbonate dehydratase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0018820 cyanamide hydratase activity
GO:0046872 metal ion binding
Biological Process
GO:0002009 morphogenesis of an epithelium
GO:0006730 one-carbon metabolic process
GO:0015670 carbon dioxide transport
GO:0032230 positive regulation of synaptic transmission, GABAergic
GO:0032849 positive regulation of cellular pH reduction
GO:0038166 angiotensin-activated signaling pathway
GO:0044070 regulation of monoatomic anion transport
GO:0046903 secretion
GO:0051453 regulation of intracellular pH
GO:0070050 neuron cellular homeostasis
GO:2001150 positive regulation of dipeptide transmembrane transport
GO:2001225 regulation of chloride transport
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0043209 myelin sheath
GO:0045177 apical part of cell
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3r17, PDBe:3r17, PDBj:3r17
PDBsum3r17
PubMed21620713
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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