Structure of PDB 1ad3 Chain B Binding Site BS01

Receptor Information
>1ad3 Chain B (length=446) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SISDTVKRAREAFNSGKTRSLQFRIQQLEALQRMINENLKSISGALASDL
GKNEWTSYYEEVAHVLEELDTTIKELPDWAEDEPVAKTRQTQQDDLYIHS
EPLGVVLVIGAWNYPFNLTIQPMVGAVAAGNAVILKPSEVSGHMADLLAT
LIPQYMDQNLYLVVKGGVPETTELLKERFDHIMYTGSTAVGKIVMAAAAK
HLTPVTLELGGKSPCYVDKDCDLDVACRRIAWGKFMNSGQTCVAPDYILC
DPSIQNQIVEKLKKSLKDFYGEDAKQSRDYGRIINDRHFQRVKGLIDNQK
VAHGGTWDQSSRYIAPTILVDVDPQSPVMQEEIFGPVMPIVCVRSLEEAI
QFINQREKPLALYVFSNNEKVIKKMIAETSSGGVTANDVIVHITVPTLPF
GGVGNSGMGAYHGKKSFETFSHRRSCLVKSLLNEEAHKARYPPSPA
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1ad3 Chain B Residue 600 [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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PDB1ad3 The first structure of an aldehyde dehydrogenase reveals novel interactions between NAD and the Rossmann fold.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		A112 W113 N114 E140 V169 V191 H289 R292 E333 F335
Binding residue
(residue number reindexed from 1)		A111 W112 N113 E139 V168 V190 H288 R291 E332 F334
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N114 K137 E209 C243 E333 Y412
Catalytic site (residue number reindexed from 1) N113 K136 E208 C242 E332 Y411
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: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:0001666 response to hypoxia
GO:0006081 cellular aldehyde metabolic process
GO:0006629 lipid metabolic process
GO:0007584 response to nutrient
GO:0008284 positive regulation of cell population proliferation
GO:0009410 response to xenobiotic stimulus
GO:0014070 response to organic cyclic compound
GO:0051384 response to glucocorticoid
GO:0051591 response to cAMP
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ad3, PDBe:1ad3, PDBj:1ad3
PDBsum1ad3
PubMed9095201
UniProtP11883|AL3A1_RAT Aldehyde dehydrogenase, dimeric NADP-preferring (Gene Name=Aldh3a1)

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