PDBsum entry 6t3p

Oxidoreductase

PDB id: 6t3p

Contents

Protein chain

316 a.a.

Ligands

NAP

30L ×2

CIT

Waters ×526

PDB id:

6t3p

Name:

Oxidoreductase

Title:

Human aldose reductase mutant l300a in complex with a ligand with an idd structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)

Structure:

Aldo-keto reductase family 1 member b1. Chain: a. Synonym: aldehyde reductase,aldose reductase,ar. Ec: 1.1.1.300,1.1.1.372,1.1.1.54,1.1.1.21. Engineered: yes. Mutation: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Gene: akr1b1, aldr1, alr2. Expressed in: escherichia coli bl21(de3). Expression_system_taxid: 469008. Expression_system_variant: gold.

Resolution:

0.97Å R-factor: 0.106 R-free: 0.115

Authors:

L.-S.Hubert,M.Ley,A.Heine,G.Klebe

Key ref:

L.-S.Hubert et al. Human aldose reductase mutant l300a in complex with a with an idd structure ({5-Fluoro-2-[(3-Nitrobenzyl)carbamoyl]phenoxy}acetic. To be published, .

Date:

11-Oct-19 Release date: 18-Nov-20

Protein chain

P15121  (ALDR_HUMAN) -  Aldo-keto reductase family 1 member B1 from Homo sapiens

Seq: 316 a.a.

Struc: 316 a.a.*

* PDB and UniProt seqs differ at 2 residue positions (black crosses)

Enzyme reactions

• Enzyme class 1: E.C.1.1.1.21 - aldose reductase.
• Reaction:
  1. an alditol + NAD⁺ = an aldose + NADH + H⁺
  2. an alditol + NADP⁺ = an aldose + NADPH + H⁺

alditol + NAD(+) (Bound ligand (Het Group name = NAP) matches with 91.67% similarity) = aldose + NADH + H(+)

alditol + NADP(+) (Bound ligand (Het Group name = NAP) corresponds exactly) = aldose + NADPH + H(+)

• Enzyme class 2: E.C.1.1.1.300 - NADP-retinol dehydrogenase.
• Reaction: all-trans-retinol + NADP⁺ = all-trans-retinal + NADPH + H⁺

all-trans-retinol + NADP(+) (Bound ligand (Het Group name = NAP) corresponds exactly) = all-trans-retinal + NADPH + H(+)

• Enzyme class 3: E.C.1.1.1.372 - D/L-glyceraldehyde reductase.
• Reaction:
  1. glycerol + NADP⁺ = L-glyceraldehyde + NADPH + H⁺
  2. glycerol + NADP⁺ = D-glyceraldehyde + NADPH + H⁺

glycerol + NADP(+) (Bound ligand (Het Group name = NAP) corresponds exactly) = L-glyceraldehyde + NADPH + H(+)

glycerol + NADP(+) (Bound ligand (Het Group name = NAP) corresponds exactly) = D-glyceraldehyde + NADPH + H(+)

• Enzyme class 4: E.C.1.1.1.54 - allyl-alcohol dehydrogenase.
• Reaction: allyl alcohol + NADP⁺ = acrolein + NADPH + H⁺

allyl alcohol + NADP(+) (Bound ligand (Het Group name = NAP) corresponds exactly) = acrolein + NADPH + H(+)

Note, where more than one E.C. class is given (as above), each may correspond to a different protein domain or, in the case of polyprotein precursors, to a different mature protein.

Molecule diagrams generated from .mol files obtained from the KEGG ftp site