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Ligands
Code Name Style Show Link
CIT Citric acid
FIS (2s,4r)-2-aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione
NAP Nadp nicotinamide-adenine-dinucleotide phosphate
Non-standard Residues
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Code : 3BCJ   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE
Title : Crystal structure of Aldose Reductase complexed with 2S4R (Stereoisomer of Fidarestat, 2S4S) at 0.78 A
Release Data : 2008-04-08
Compound :
mol_id molecule chains synonym
1 Aldose reductase A AR, Aldehyde reductase
ec: 1.1.1.21
fragment: Human Aldose Reductase
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli BL21  (taxid:511693)
expression_system_strain: Bl21
expression_system_vector_type: Plasmid
expression_system_plasmid: PET15B
Authors : Zhao, H.T., El-Kabbani, O.
Keywords : Aldo-Keto Reductases, Diabetes, Drug Design, Polyl Pathway, Acetylation, Cataract, Cytoplasm, NADP, Oxidoreductase, Polymorphism
Exp. method : X-RAY DIFFRACTION ( 0.78 Å )
Citation :

Unusual Binding Mode of the 2S4R Stereoisomer of the Potent Aldose Reductase Cyclic Imide Inhibitor Fidarestat (2S4S) in the 15 K Crystal Structure of the Ternary Complex Refined at 0.78 A Resolution: Implications for the Inhibition Mechanism

Zhao, H.T.,Hazemann, I.,Mitschler, A.  et al.
(2008)  J.Med.Chem.  51 : 1478 - 1481

PubMed: 18284183
DOI: 10.1021/jm701514k

Chain : A
UniProt : P15121 (ALDR_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
an alditol + NADP(+) = an aldose + H(+) + NADPH 1.1.1.21 PubMed:8245005
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all-trans-retinol + NADP(+) = all-trans-retinal + H(+) + NADPH 1.1.1.300 PubMed:12732097, PubMed:21329680
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9-cis-retinol + NADP(+) = 9-cis-retinal + H(+) + NADPH - PubMed:12732097, PubMed:21329680
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13-cis-retinol + NADP(+) = 13-cis-retinal + H(+) + NADPH - PubMed:12732097
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glycerol + NADP(+) = D-glyceraldehyde + H(+) + NADPH 1.1.1.372 PubMed:10510318, PubMed:12732097, PubMed:1936586, PubMed:21329680, PubMed:8245005
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glycerol + NADP(+) = H(+) + L-glyceraldehyde + NADPH 1.1.1.372 PubMed:10510318, PubMed:12732097, PubMed:1936586, PubMed:21329680, PubMed:8245005
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NADP(+) + prenol = 3-methyl-2-butenal + H(+) + NADPH - PubMed:21329684
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(E)-hex-2-en-1-ol + NADP(+) = (E)-hex-2-enal + H(+) + NADPH - PubMed:21329684
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(E,E)-2,4-hexadien-1-ol + NADP(+) = (E,E)-2,4-hexadienal + H(+) + NADPH - PubMed:21329684
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a 4-hydroxynonen-1-ol + NADP(+) = a 4-hydroxynonenal + H(+) + NADPH - PubMed:21329684
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NADP(+) + prostaglandin F2alpha = H(+) + NADPH + prostaglandin H2 - PubMed:19010934
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allyl alcohol + NADP(+) = acrolein + H(+) + NADPH 1.1.1.54 PubMed:10510318, PubMed:21329684
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NADP(+) + pyridine 3-methanol = H(+) + NADPH + pyridine-3- carbaldehyde - PubMed:12732097
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1-hexadecanoyl-2-(5-oxopentanoyl)-sn-glycero-3-phosphocholine + H(+) + NADPH = 1-hexadecanoyl-2-(5-hydroxypentanoyl)-sn-glycero-3- phosphocholine + NADP(+) - PubMed:17381426
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1-hexadecanoyl-2-(7-oxoheptanoyl)-sn-glycero-3-phosphocholine + H(+) + NADPH = 1-hexadecanoyl-2-(7-hydroxyheptanoyl)-sn-glycero-3- phosphocholine + NADP(+) - PubMed:17381426
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1-hexadecanoyl-2-(9-oxononanoyl)-sn-glycero-3-phosphocholine + H(+) + NADPH = 1-hexadecanoyl-2-(9-hydroxynonanoyl)-sn-glycero-3- phosphocholine + NADP(+) - PubMed:17381426
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1-hexadecanoyl-2-(5-oxopentanoyl)-sn-glycero-3- phosphoethanolamine + H(+) + NADPH = 1-hexadecanoyl-2-(5- hydroxypentanoyl)-sn-glycero-3-phosphoethanolamine + NADP(+) - PubMed:17381426
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