Structure of PDB 8dj9 Chain A Binding Site BS01
Receptor Information
>8dj9 Chain A (length=258) Species:
9606
(Homo sapiens) [
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HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYD
QATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDG
QGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSA
KPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPL
LECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKN
RQIKASFK
Ligand information
Ligand ID
IZP
InChI
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1
InChIKey
HEFNNWSXXWATRW-SNVBAGLBSA-N
SMILES
Software
SMILES
ACDLabs 12.01
O=C(O)C(c1ccc(cc1)CC(C)C)C
OpenEye OEToolkits 1.7.2
C[C@H](c1ccc(cc1)CC(C)C)C(=O)O
CACTVS 3.370
CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O
OpenEye OEToolkits 1.7.2
CC(C)Cc1ccc(cc1)C(C)C(=O)O
CACTVS 3.370
CC(C)Cc1ccc(cc1)[CH](C)C(O)=O
Formula
C13 H18 O2
Name
(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid;
(R)-Ibuprofen
ChEMBL
CHEMBL427526
DrugBank
ZINC
ZINC000000113398
PDB chain
8dj9 Chain A Residue 303 [
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Receptor-Ligand Complex Structure
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PDB
8dj9
Ibuprofen: a weak inhibitor of Carbonic Anhydrase II
Resolution
1.54 Å
Binding residue
(original residue number in PDB)
H94 H119 F131 L198 T200
Binding residue
(residue number reindexed from 1)
H92 H117 F128 L195 T197
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:8dj9
,
PDBe:8dj9
,
PDBj:8dj9
PDBsum
8dj9
PubMed
36322425
UniProt
P00918
|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)
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