Structure of PDB 2q38 Chain A Binding Site BS02
Receptor Information
>2q38 Chain A (length=256) Species:
9606
(Homo sapiens) [
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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQ
ATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQ
GSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAK
PGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLL
ECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNR
QIKASF
Ligand information
Ligand ID
LSA
InChI
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
InChIKey
CVHZOJJKTDOEJC-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1ccc2c(c1)C(=O)NS2(=O)=O
ACDLabs 10.04
O=C2c1ccccc1S(=O)(=O)N2
CACTVS 3.341
O=C1N[S](=O)(=O)c2ccccc12
Formula
C7 H5 N O3 S
Name
1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE;
SACCHARIN
ChEMBL
CHEMBL310671
DrugBank
DB12418
ZINC
ZINC000002560357
PDB chain
2q38 Chain A Residue 503 [
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Receptor-Ligand Complex Structure
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PDB
2q38
Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for its Unpleasant Metallic Aftertaste.
Resolution
1.95 Å
Binding residue
(original residue number in PDB)
H94 H119 V121 L198 T199 T200
Binding residue
(residue number reindexed from 1)
H91 H116 V118 L194 T195 T196
Annotation score
1
Binding affinity
MOAD
: Ki=5950nM
PDBbind-CN
: -logKd/Ki=5.23,Ki=5950nM
BindingDB: Ki=5950nM
Enzymatic activity
Catalytic site (original residue number in PDB)
H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1)
H61 H91 H93 E103 H116 T195
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:2q38
,
PDBe:2q38
,
PDBj:2q38
PDBsum
2q38
PubMed
17705204
UniProt
P00918
|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)
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