Structure of PDB 7qgz Chain A Binding Site BS02
Receptor Information
>7qgz Chain A (length=257) Species:
9606
(Homo sapiens) [
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HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYD
QATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDG
QGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSA
KPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPL
LECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKN
RQIKASF
Ligand information
Ligand ID
D6B
InChI
InChI=1S/C14H17N3O4S2/c1-10-9-22-14(16-10)17(8-7-13(18)21-2)11-3-5-12(6-4-11)23(15,19)20/h3-6,9H,7-8H2,1-2H3,(H2,15,19,20)
InChIKey
OOQUAFFUOXOIDD-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
Cc1csc(n1)N(CCC(=O)OC)c2ccc(cc2)S(=O)(=O)N
CACTVS 3.385
COC(=O)CCN(c1scc(C)n1)c2ccc(cc2)[S](N)(=O)=O
Formula
C14 H17 N3 O4 S2
Name
methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoate
ChEMBL
DrugBank
ZINC
PDB chain
7qgz Chain A Residue 302 [
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Receptor-Ligand Complex Structure
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PDB
7qgz
Beta and Gamma Amino Acid-Substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases.
Resolution
1.13 Å
Binding residue
(original residue number in PDB)
Q92 H94 H119 F130 L197 T198 T199 P201
Binding residue
(residue number reindexed from 1)
Q90 H92 H117 F128 L195 T196 T197 P199
Annotation score
1
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:7qgz
,
PDBe:7qgz
,
PDBj:7qgz
PDBsum
7qgz
PubMed
35455474
UniProt
P00918
|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)
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