Structure of PDB 4l2o Chain E Binding Site BS02

Receptor Information
>4l2o Chain E (length=447) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKISEAVKRARAAFSSGRTRPLQFRIQQLEALQRLIQEQEQELVGALAAD
LHKNEWNAYYEEVVYVLEEIEYMIQKLPEWAADEPVEKTPQTQQDELYIH
SEPLGVVLVIGTWNYPFNLTIQPMVGAIAAGNAVVLKPSELSENMASLLA
TIIPQYLDKDLYPVINGGVPETTELLKERFDHILYTGSTGVGKIIMTAAA
KHLTPVTLELGGKSPCYVDKNCDLDVACRRIAWGKFMNSGQTCVAPDYIL
CDPSIQNQIVEKLKKSLKEFYGEDAKKSRDYGRIISARHFQRVMGLIEGQ
KVAYGGTGDAATRYIAPTILTDVDPQSPVMQEEIFGPVLPIVCVRSLEEA
IQFINQREKPLALYMFSSNDKVIKKMIAETSSGGVAANDVIVHITLHSLP
FGGVGNSGMGSYHGKKSFETFSHRRSCLVRPLMNDEGLKVRYPPSPA
Ligand information
Ligand ID1DD
InChIInChI=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
InChIKeySMGZHCSEIBBFEJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1nc2ccccc2n1[S](=O)(=O)c3ccc(F)cc3
OpenEye OEToolkits 1.7.6Cc1nc2ccccc2n1S(=O)(=O)c3ccc(cc3)F
ACDLabs 12.01Fc1ccc(cc1)S(=O)(=O)n2c3ccccc3nc2C
FormulaC14 H11 F N2 O2 S
Name1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole
ChEMBLCHEMBL1378094
DrugBank
ZINCZINC000000313624
PDB chain4l2o Chain E Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4l2o Crystal structure of human ALDH3A1 with its selective inhibitor 1-(4-fluorophenyl)sulfonyl-2-methylbenzimidazole
Resolution1.937 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 score1
Binding affinityBindingDB: 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
PDBsum4l2o
PubMed
UniProtP30838|AL3A1_HUMAN Aldehyde dehydrogenase, dimeric NADP-preferring (Gene Name=ALDH3A1)

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