Structure of PDB 5ehw Chain A Binding Site BS01
Receptor Information
>5ehw Chain A (length=258) Species:
9606
(Homo sapiens) [
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HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYD
QATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDG
QGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSA
KPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPL
LECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKN
RQIKASFK
Ligand information
Ligand ID
5OO
InChI
InChI=1S/C9H6Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKey
MEBWABJHRAYGFW-DUXPYHPUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.4
c1cc(c(cc1Cl)Cl)/C=C/C(=O)O
OpenEye OEToolkits 2.0.4
c1cc(c(cc1Cl)Cl)C=CC(=O)O
CACTVS 3.385
OC(=O)C=Cc1ccc(Cl)cc1Cl
CACTVS 3.385
OC(=O)/C=C/c1ccc(Cl)cc1Cl
Formula
C9 H6 Cl2 O2
Name
(~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid
ChEMBL
DrugBank
ZINC
ZINC000000056451
PDB chain
5ehw Chain A Residue 303 [
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Receptor-Ligand Complex Structure
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PDB
5ehw
Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination.
Resolution
1.392 Å
Binding residue
(original residue number in PDB)
H94 H96 F130 L197 T199 P201
Binding residue
(residue number reindexed from 1)
H92 H94 F128 L195 T197 P199
Annotation score
1
Binding affinity
MOAD
: Kd=1005uM
PDBbind-CN
: -logKd/Ki=3.00,Kd=1005uM
Enzymatic activity
Catalytic site (original residue number in PDB)
H64 H94 H96 E106 H119 T198
Catalytic site (residue number reindexed from 1)
H62 H92 H94 E104 H117 T196
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:5ehw
,
PDBe:5ehw
,
PDBj:5ehw
PDBsum
5ehw
PubMed
26882437
UniProt
P00918
|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)
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