Brand  (β version)

PDB ID: 6ALJ

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Ligands
Code Name Style Show Link
CW2 N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide) PoSSuM
NAD Nicotinamide-adenine-dinucleotide PoSSuM
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Structure summary

Code : 6ALJ   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
Title : ALDH1A2 liganded with NAD and compound WIN18,446
Release Data : 2018-01-10
Compound :
mol_id molecule chains synonym
1 Aldehyde dehydrogenase 1A2 A,B,C,D Retinal dehydrogenase 2, RalDH2, Aldehyde dehydrogenase family 1 member A2, Retinaldehyde-specific dehydrogenase type 2, RALDH(II)
ec: 1.2.1.36
fragment: UNP residues 26-518
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli BL21(DE3)  (taxid:469008)
gene: ALDH1A2, RALDH2
expression_system_strain: BL21Star (DE3)
Authors : Chen, Y., Zhu, J.-Y., Schonbrunn, E.
Keywords : RETINOIC ACID SIGNALING, MALE CONTRACEPTION, DRUG DISCOVERY, DRUG DEVELOPMENT, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 1.8900 Å )
Citation :

Structural Basis of ALDH1A2 Inhibition by Irreversible and Reversible Small Molecule Inhibitors.

Chen, Y.,Zhu, J.Y.,Hong, K.H.  et al.
(2018)  ACS Chem. Biol.  13 : 582 - 590

PubMed: 29240402
DOI: 10.1021/acschembio.7b00685

Reaction

Chain : A, B, C, D
UniProt : O94788 (AL1A2_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
H2O + NAD(+) + retinal = 2 H(+) + NADH + retinoate 1.2.1.36 PubMed:29240402, PubMed:33565183
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all-trans-retinal + H2O + NAD(+) = all-trans-retinoate + 2 H(+) + NADH 1.2.1.36 UniProtKB:Q62148
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all-trans-13,14-dihydroretinal + H2O + NAD(+) = all-trans- 13,14-dihydroretinoate + 2 H(+) + NADH - UniProtKB:Q62148
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