PDBsum entry 2pf8

Oxidoreductase

PDB id: 2pf8

Contents

Protein chain

316 a.a. *

Ligands

NDP

LDT

FID

CIT ×2

Metals

_CL

Waters ×770

* Residue conservation analysis

PDB id:

2pf8

Name:

Oxidoreductase

Title:

Complex of aldose reductase with NADP+ and simaltaneously bound competetive inhibitors fidarestat and idd594. Concentration of fidarestat in soaking solution is equal to concentration of idd594.

Structure:

Aldose reductase. Chain: a. Synonym: ar, aldehyde reductase. Engineered: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Gene: akr1b1, aldr1. Expressed in: escherichia coli. Expression_system_taxid: 562

Resolution:

0.85Å R-factor: 0.086 R-free: 0.095

Authors:

T.Petrova,I.Hazemann,A.Cousido,A.Mitschler,S.Ginell,A.Joachimiak, A.Podjarny

Key ref:

A.Cousido-Siah et al. (2012). Crystal packing modifies ligand binding affinity: the case of aldose reductase. Proteins, 80, 2552-2561. PubMed id: 22752989

Date:

04-Apr-07 Release date: 17-Apr-07

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 1 residue position (black cross)

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 = NDP) matches with 91.67% similarity) = aldose + NADH + H(+)

alditol + NADP(+) (Bound ligand (Het Group name = NDP) 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 (Bound ligand (Het Group name = FID) matches with 41.38% similarity) + NADP(+) (Bound ligand (Het Group name = NDP) 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 = NDP) corresponds exactly) = L-glyceraldehyde + NADPH + H(+)

glycerol + NADP(+) (Bound ligand (Het Group name = NDP) 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 = NDP) 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

reference

Proteins 80:2552-2561 (2012)

PubMed id: 22752989

Crystal packing modifies ligand binding affinity: the case of aldose reductase.

A.Cousido-Siah, T.Petrova, I.Hazemann, A.Mitschler, F.X.Ruiz, E.Howard, S.Ginell, C.Atmanene, A.Van Dorsselaer, S.Sanglier-Cianférani, A.Joachimiak, A.Podjarny.

ABSTRACT

No abstract given.