Brand  (β version)

PDB ID: 6B5H

Hetero Atom Contents

  The number of atoms exceeds 100,000.
  So, it can not be displayed here.

Select unit:

Select hetatm:   

close
information
centroid:
interaction residue:

Select chain:   Sequence  

Data format:   

Color scheme of protein:

Ligands
Code Name Style Show Link
CU4 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1h-pyrazole-4-carboxamide PoSSuM
NAD Nicotinamide-adenine-dinucleotide PoSSuM
Non-standard Residues
Code Name Show
Glycosylation
Code Name Emphasize
Modification
Code Name Show

Structure summary

Code : 6B5H   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
Title : ALDH1A2 liganded with NAD and 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide (compound CM121)
Release Data : 2018-01-10
Compound :
mol_id molecule chains synonym
1 Retinal dehydrogenase 2 A,B,C,D 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)
expression_system_vector_type: plasmid
expression_system_plasmid: pET28
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 ( 2.3000 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
left-to-right
all-trans-retinal + H2O + NAD(+) = all-trans-retinoate + 2 H(+) + NADH 1.2.1.36 UniProtKB:Q62148
left-to-right
all-trans-13,14-dihydroretinal + H2O + NAD(+) = all-trans- 13,14-dihydroretinoate + 2 H(+) + NADH - UniProtKB:Q62148
left-to-right