Structure of PDB 1a4z Chain A Binding Site BS01
Receptor Information
>1a4z Chain A (length=493) Species:
9913
(Bos taurus) [
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VPTPNQQPEVLYNQIFINNEWHDAVSKKTFPTVNPSTGDVICHVAEGDKA
DVDRAVKAARAAFQLGSPWRRMDASERGRLLNRLADLIERDRTYLAALET
LDNGKPYIISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDYFSYTRHE
PVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANL
IKEAGFPPGVVNVIPGFGPTAGAAIASHEDVDKVAFTGSTEVGHLIQVAA
GKSNLKRVTLEIGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSR
TFVQEDIYAEFVERSVARAKSRVVGNPFDSRTEQGPQVDETQFKKVLGYI
KSGKEEGLKLLCGGGAAADRGYFIQPTVFGDLQDGMTIAKEEIFGPVMQI
LKFKSMEEVVGRANNSKYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYD
VFGAQSPFGGYKLSGSGRELGEYGLQAYTEVKTVTVRVPQKNS
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
1a4z Chain A Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
1a4z
Structure of mitochondrial aldehyde dehydrogenase: the genetic component of ethanol aversion.
Resolution
2.75 Å
Binding residue
(original residue number in PDB)
I165 I166 P167 W168 N169 M174 K192 E195 G225 P226 G229 A230 T244 G245 S246 V249 E268 I269 G270 C302 E399 F401
Binding residue
(residue number reindexed from 1)
I158 I159 P160 W161 N162 M167 K185 E188 G218 P219 G222 A223 T237 G238 S239 V242 E261 I262 G263 C295 E392 F394
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
N169 K192 E268 C302 E399 E476
Catalytic site (residue number reindexed from 1)
N162 K185 E261 C295 E392 E469
Enzyme Commision number
1.2.1.3
: aldehyde dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0004029
aldehyde dehydrogenase (NAD+) activity
GO:0008957
phenylacetaldehyde dehydrogenase (NAD+) activity
GO:0016491
oxidoreductase activity
GO:0016620
oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0051287
NAD binding
GO:0106435
carboxylesterase activity
Biological Process
GO:0006068
ethanol catabolic process
GO:0018937
nitroglycerin metabolic process
GO:0046185
aldehyde catabolic process
GO:1903179
regulation of dopamine biosynthetic process
GO:1905627
regulation of serotonin biosynthetic process
Cellular Component
GO:0005739
mitochondrion
GO:0005759
mitochondrial matrix
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1a4z
,
PDBe:1a4z
,
PDBj:1a4z
PDBsum
1a4z
PubMed
9195888
UniProt
P20000
|ALDH2_BOVIN Aldehyde dehydrogenase, mitochondrial (Gene Name=ALDH2)
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