Structure of PDB 4l2o Chain E Binding Site BS02
Receptor Information
>4l2o Chain E (length=447) Species:
9606
(Homo sapiens) [
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SKISEAVKRARAAFSSGRTRPLQFRIQQLEALQRLIQEQEQELVGALAAD
LHKNEWNAYYEEVVYVLEEIEYMIQKLPEWAADEPVEKTPQTQQDELYIH
SEPLGVVLVIGTWNYPFNLTIQPMVGAIAAGNAVVLKPSELSENMASLLA
TIIPQYLDKDLYPVINGGVPETTELLKERFDHILYTGSTGVGKIIMTAAA
KHLTPVTLELGGKSPCYVDKNCDLDVACRRIAWGKFMNSGQTCVAPDYIL
CDPSIQNQIVEKLKKSLKEFYGEDAKKSRDYGRIISARHFQRVMGLIEGQ
KVAYGGTGDAATRYIAPTILTDVDPQSPVMQEEIFGPVLPIVCVRSLEEA
IQFINQREKPLALYMFSSNDKVIKKMIAETSSGGVAANDVIVHITLHSLP
FGGVGNSGMGSYHGKKSFETFSHRRSCLVRPLMNDEGLKVRYPPSPA
Ligand information
Ligand ID
1DD
InChI
InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3
InChIKey
SMGZHCSEIBBFEJ-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.370
Cc1nc2ccccc2n1[S](=O)(=O)c3ccc(F)cc3
OpenEye OEToolkits 1.7.6
Cc1nc2ccccc2n1S(=O)(=O)c3ccc(cc3)F
ACDLabs 12.01
Fc1ccc(cc1)S(=O)(=O)n2c3ccccc3nc2C
Formula
C14 H11 F N2 O2 S
Name
1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole
ChEMBL
CHEMBL1378094
DrugBank
ZINC
ZINC000000313624
PDB chain
4l2o Chain E Residue 504 [
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Receptor-Ligand Complex Structure
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PDB
4l2o
Crystal structure of human ALDH3A1 with its selective inhibitor 1-(4-fluorophenyl)sulfonyl-2-methylbenzimidazole
Resolution
1.937 Å
Binding residue
(original residue number in PDB)
E61 Y65 Y115 N118 L119 M237 C243 I391 I394 F401
Binding residue
(residue number reindexed from 1)
E61 Y65 Y115 N118 L119 M237 C243 I391 I394 F401
Annotation score
1
Binding affinity
BindingDB: Ki=200nM,IC50=200nM
Enzymatic activity
Enzyme Commision number
1.2.1.5
: aldehyde dehydrogenase [NAD(P)(+)].
Gene Ontology
Molecular Function
GO:0004028
3-chloroallyl aldehyde dehydrogenase activity
GO:0004029
aldehyde dehydrogenase (NAD+) activity
GO:0004030
aldehyde dehydrogenase [NAD(P)+] activity
GO:0005515
protein binding
GO:0008106
alcohol dehydrogenase (NADP+) activity
GO:0016491
oxidoreductase activity
GO:0016620
oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0018479
benzaldehyde dehydrogenase (NAD+) activity
Biological Process
GO:0006081
cellular aldehyde metabolic process
GO:0006629
lipid metabolic process
GO:0006805
xenobiotic metabolic process
Cellular Component
GO:0005615
extracellular space
GO:0005737
cytoplasm
GO:0005783
endoplasmic reticulum
GO:0005829
cytosol
GO:0005886
plasma membrane
GO:0016020
membrane
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:4l2o
,
PDBe:4l2o
,
PDBj:4l2o
PDBsum
4l2o
PubMed
UniProt
P30838
|AL3A1_HUMAN Aldehyde dehydrogenase, dimeric NADP-preferring (Gene Name=ALDH3A1)
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