Structure of PDB 3szb Chain B Binding Site BS01

Receptor Information
>3szb Chain B (length=452) 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
FGGVGNSGMGSYHGKKSFETFSHRRSCLVRPLMNDEGLKVRYPPSPAKMT
QH
Ligand information
Ligand IDI1E
InChIInChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyKRIOVPPHQSLHCZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.2		CCC(=O)c1ccccc1
ACDLabs 12.01O=C(c1ccccc1)CC
FormulaC9 H10 O
Name1-phenylpropan-1-one;
1-phenyl-2-propen-1-one, bound form
ChEMBLCHEMBL193446
DrugBank
ZINCZINC000001747833
PDB chain3szb Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3szb Discovery of a novel class of covalent inhibitor for aldehyde dehydrogenases.
Resolution1.51 Å
Binding residue
(original residue number in PDB)		Y115 C243 I394 F401
Binding residue
(residue number reindexed from 1)		Y115 C243 I394 F401
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N114 K137 E209 C243 E333 Y412
Catalytic site (residue number reindexed from 1) N114 K137 E209 C243 E333 Y412
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3szb, PDBe:3szb, PDBj:3szb
PDBsum3szb
PubMed22021038
UniProtP30838|AL3A1_HUMAN Aldehyde dehydrogenase, dimeric NADP-preferring (Gene Name=ALDH3A1)

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