Structure of PDB 4h80 Chain B Binding Site BS01

Receptor Information
>4h80 Chain B (length=446) 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
FGGVGNSGMGSYHGKKSFETFSHRRSCLVRPLMNDEGLKVRYPPSP
Ligand information
Ligand ID04T
InChIInChI=1S/C15H15N3O5S/c1-10(19)16-11-3-5-12(6-4-11)17-14-8-7-13(24(2,22)23)9-15(14)18(20)21/h3-9,17H,1-2H3,(H,16,19)
InChIKeyJXZXJHWSQKISBZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=O)Nc1ccc(Nc2ccc(cc2[N+]([O-])=O)[S](C)(=O)=O)cc1
ACDLabs 12.01O=S(=O)(c2cc(c(Nc1ccc(NC(=O)C)cc1)cc2)[N+]([O-])=O)C
OpenEye OEToolkits 1.7.6CC(=O)Nc1ccc(cc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)C
FormulaC15 H15 N3 O5 S
NameN-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide
ChEMBLCHEMBL4112856
DrugBank
ZINC
PDB chain4h80 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4h80 Kinetic and Structural Characterization of a Selective Inhibitor for Human ALDH3A1
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E61 Y65 Y115 N118 W233 T242 C243 V244 I394 T395 F401
Binding residue
(residue number reindexed from 1)		E61 Y65 Y115 N118 W233 T242 C243 V244 I394 T395 F401
Annotation score1
Binding affinityBindingDB: Ki=4.7e+3nM,IC50=1.6e+4nM
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
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Biological Process
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Cellular Component
External links
PDB RCSB:4h80, PDBe:4h80, PDBj:4h80
PDBsum4h80
PubMed
UniProtP30838|AL3A1_HUMAN Aldehyde dehydrogenase, dimeric NADP-preferring (Gene Name=ALDH3A1)

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