Structure of PDB 4yxi Chain A Binding Site BS03
Receptor Information
>4yxi Chain A (length=257) Species:
9606
(Homo sapiens) [
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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQ
ATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQ
GSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAK
PGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLL
ECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNR
QIKASFK
Ligand information
Ligand ID
4J8
InChI
InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChIKey
LMYRWZFENFIFIT-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.9.2
Cc1ccc(cc1)S(=O)(=O)N
CACTVS 3.385
Cc1ccc(cc1)[S](N)(=O)=O
ACDLabs 12.01
c1(ccc(S(=O)(=O)N)cc1)C
Formula
C7 H9 N O2 S
Name
4-methylbenzenesulfonamide
ChEMBL
CHEMBL574
DrugBank
DB17299
ZINC
ZINC000000388056
PDB chain
4yxi Chain A Residue 304 [
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Receptor-Ligand Complex Structure
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PDB
4yxi
Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
Resolution
0.96 Å
Binding residue
(original residue number in PDB)
R182 G183
Binding residue
(residue number reindexed from 1)
R178 G179
Annotation score
1
Binding affinity
MOAD
: Kd=318.8nM
PDBbind-CN
: -logKd/Ki=6.50,Kd=318.8nM
BindingDB: Ki=320nM,Kd=0.060000nM,IC50=580nM
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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:4yxi
,
PDBe:4yxi
,
PDBj:4yxi
PDBsum
4yxi
PubMed
26700575
UniProt
P00918
|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)
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