PDBsum entry 4lrs

Oxidoreductase

PDB id: 4lrs

Contents

Protein chains

337 a.a.

294 a.a.

Ligands

ALA-ALA-ALA

SO4

PYR

GOL ×6

PEG ×7

NAD

FOR

Metals

_CL ×2

_MG

Waters ×565

PDB id:

4lrs

Name:

Oxidoreductase

Title:

Crystal and solution structures of the bifunctional enzyme (aldolase/aldehyde dehydrogenase) from thermomonospora curvata, reveal a cofactor-binding domain motion during NAD+ and coa accommodation whithin the shared cofactor-binding site

Structure:

4-hydroxy-2-oxovalerate aldolase. Chain: a. Synonym: hoa, 4-hydroxy-2-keto-pentanoic acid aldolase, 4-hydroxy-2- oxopentanoate aldolase. Engineered: yes. Acetaldehyde dehydrogenase. Chain: b. Synonym: acetaldehyde dehydrogenase [acetylating]. Engineered: yes.

Source:

Thermomonospora curvata. Organism_taxid: 471852. Strain: dsm 43183. Gene: tcur_0536. Expressed in: escherichia coli. Expression_system_taxid: 562. Gene: tcur_0535. Organism_taxid: 2020.

Resolution:

1.55Å R-factor: 0.166 R-free: 0.200

Authors:

B.Fischer,G.Branlant,F.Talfournier,A.Gruez

Key ref:

B.Fischer et al. Crystal and solution structures of the bifunctional e (aldolase/aldehyde dehydrogenase) from thermomonospor curvata, Reveal a cofactor-Binding domain motion duri and CoA accommodation whithin the shared cofactor-Bin site. To be published, .

Date:

20-Jul-13 Release date: 04-Sep-13

Protein chain

D1A3K8  (D1A3K8_THECD) -  4-hydroxy-2-oxovalerate aldolase from Thermomonospora curvata (strain ATCC 19995 / DSM 43183 / JCM 3096 / KCTC 9072 / NBRC 15933 / NCIMB 10081 / Henssen B9)

Seq: 355 a.a.

Struc: 337 a.a.

Protein chain

D1A3K7  (D1A3K7_THECD) -  Acetaldehyde dehydrogenase from Thermomonospora curvata (strain ATCC 19995 / DSM 43183 / JCM 3096 / KCTC 9072 / NBRC 15933 / NCIMB 10081 / Henssen B9)

Seq: 303 a.a.

Struc: 294 a.a.

Enzyme reactions

• Enzyme class 1: Chain A: E.C.4.1.3.39 - 4-hydroxy-2-oxovalerate aldolase.
• Reaction: (S)-4-hydroxy-2-oxopentanoate = acetaldehyde + pyruvate

(S)-4-hydroxy-2-oxopentanoate = acetaldehyde (Bound ligand (Het Group name = ALA) matches with 60.00% similarity) + pyruvate (Bound ligand (Het Group name = PYR) corresponds exactly)

• Cofactor: Mn(2+)
• Enzyme class 2: Chain A: E.C.4.1.3.43 - 4-hydroxy-2-oxohexanoate aldolase.
• Reaction: (S)-4-hydroxy-2-oxohexanoate = propanal + pyruvate

(S)-4-hydroxy-2-oxohexanoate = propanal (Bound ligand (Het Group name = ALA) matches with 80.00% similarity) + pyruvate (Bound ligand (Het Group name = PYR) corresponds exactly)

• Cofactor: Mn(2+)
• Enzyme class 3: Chain B: E.C.1.2.1.10 - acetaldehyde dehydrogenase (acetylating).
• Reaction: acetaldehyde + NAD⁺ + CoA = acetyl-CoA + NADH + H⁺

acetaldehyde (Bound ligand (Het Group name = ALA) matches with 60.00% similarity) + NAD(+) + CoA (Bound ligand (Het Group name = NAD) corresponds exactly) = acetyl-CoA + NADH + 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