Structure of PDB 1a4z Chain B Binding Site BS01

Receptor Information
>1a4z Chain B (length=493) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPTPNQQPEVLYNQIFINNEWHDAVSKKTFPTVNPSTGDVICHVAEGDKA
DVDRAVKAARAAFQLGSPWRRMDASERGRLLNRLADLIERDRTYLAALET
LDNGKPYIISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDYFSYTRHE
PVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANL
IKEAGFPPGVVNVIPGFGPTAGAAIASHEDVDKVAFTGSTEVGHLIQVAA
GKSNLKRVTLEIGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSR
TFVQEDIYAEFVERSVARAKSRVVGNPFDSRTEQGPQVDETQFKKVLGYI
KSGKEEGLKLLCGGGAAADRGYFIQPTVFGDLQDGMTIAKEEIFGPVMQI
LKFKSMEEVVGRANNSKYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYD
VFGAQSPFGGYKLSGSGRELGEYGLQAYTEVKTVTVRVPQKNS
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 chain1a4z 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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PDB1a4z Structure of mitochondrial aldehyde dehydrogenase: the genetic component of ethanol aversion.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		I165 I166 P167 W168 N169 K192 E195 G225 P226 G229 T244 G245 S246 V249 E268 I269 G270 C302 E399 F401
Binding residue
(residue number reindexed from 1)		I158 I159 P160 W161 N162 K185 E188 G218 P219 G222 T237 G238 S239 V242 E261 I262 G263 C295 E392 F394
Annotation score4
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1a4z, PDBe:1a4z, PDBj:1a4z
PDBsum1a4z
PubMed9195888
UniProtP20000|ALDH2_BOVIN Aldehyde dehydrogenase, mitochondrial (Gene Name=ALDH2)

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