Structure of PDB 1ad3 Chain A Binding Site BS01
Receptor Information
>1ad3 Chain A (length=446) Species:
10116
(Rattus norvegicus) [
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SISDTVKRAREAFNSGKTRSLQFRIQQLEALQRMINENLKSISGALASDL
GKNEWTSYYEEVAHVLEELDTTIKELPDWAEDEPVAKTRQTQQDDLYIHS
EPLGVVLVIGAWNYPFNLTIQPMVGAVAAGNAVILKPSEVSGHMADLLAT
LIPQYMDQNLYLVVKGGVPETTELLKERFDHIMYTGSTAVGKIVMAAAAK
HLTPVTLELGGKSPCYVDKDCDLDVACRRIAWGKFMNSGQTCVAPDYILC
DPSIQNQIVEKLKKSLKDFYGEDAKQSRDYGRIINDRHFQRVKGLIDNQK
VAHGGTWDQSSRYIAPTILVDVDPQSPVMQEEIFGPVMPIVCVRSLEEAI
QFINQREKPLALYVFSNNEKVIKKMIAETSSGGVTANDVIVHITVPTLPF
GGVGNSGMGAYHGKKSFETFSHRRSCLVKSLLNEEAHKARYPPSPA
Ligand information
Ligand ID
NAD
InChI
InChI=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
InChIKey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
Software
SMILES
CACTVS 3.341
NC(=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 1.5.0
c1cc(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 3.341
NC(=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 1.5.0
c1cc(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
Formula
C21 H27 N7 O14 P2
Name
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
CHEMBL1234613
DrugBank
DB14128
ZINC
PDB chain
1ad3 Chain A Residue 600 [
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Receptor-Ligand Complex Structure
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PDB
1ad3
The first structure of an aldehyde dehydrogenase reveals novel interactions between NAD and the Rossmann fold.
Resolution
2.6 Å
Binding residue
(original residue number in PDB)
A112 W113 N114 E140 V141 V169 G187 V191 H289 R292 E333 F335
Binding residue
(residue number reindexed from 1)
A111 W112 N113 E139 V140 V168 G186 V190 H288 R291 E332 F334
Annotation score
4
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
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Molecular Function
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Cellular Component
External links
PDB
RCSB:1ad3
,
PDBe:1ad3
,
PDBj:1ad3
PDBsum
1ad3
PubMed
9095201
UniProt
P11883
|AL3A1_RAT Aldehyde dehydrogenase, dimeric NADP-preferring (Gene Name=Aldh3a1)
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