› 4cqm

X-ray diffraction
2.34Å resolution

Crystal structure of heterotetrameric human ketoacyl reductase complexed with NAD and NADP

Released:
DOI: 10.2210/pdb4cqm/pdb
PDB entry 4cqm coloured by chain, front view.
PDB entry 4cqm coloured by chain, side view.
PDB entry 4cqm coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Insights into mitochondrial fatty acid synthesis from the structure of heterotetrameric 3-ketoacyl-ACP reductase/3R-hydroxyacyl-CoA dehydrogenase.
Venkatesan R, Sah-Teli SK, Awoniyi LO, Jiang G, Prus P, Kastaniotis AJ, Hiltunen JK, Wierenga RK, Chen Z
Nat Commun 5 4805 (2014)
PMID: 25203508

Function and Biology Details

Reactions catalysed: 
Testosterone + NAD(+) = androstenedione + NADH
17-beta-estradiol + NAD(P)(+) = estrone + NAD(P)H
(R)-3-hydroxyacyl-CoA + NAD(+) = 3-oxoacyl-CoA + NADH
(3R)-3-hydroxyacyl-[acyl-carrier-protein] + NADP(+) = 3-oxoacyl-[acyl-carrier-protein] + NADPH
NADPH + a quinone = NADP(+) + a quinol
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
hetero tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-185397 (preferred)
Entry contents:
3 distinct polypeptide molecules
Macromolecules (3 distinct):
(3R)-3-hydroxyacyl-CoA dehydrogenase Chains: A, E, H, I, L, M, P
Molecule details ›
Chains: A, E, H, I, L, M, P
Length: 261 amino acids
Theoretical weight: 27 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q92506 (Residues: 1-261; Coverage: 100%)
Gene names: FABGL, HKE6, HSD17B8, RING2, SDR30C1
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain
3-oxoacyl-[acyl-carrier-protein] reductase Chains: B, C, F, G, J, K, N, O
Molecule details ›
Chains: B, C, F, G, J, K, N, O
Length: 244 amino acids
Theoretical weight: 26.3 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q8N4T8 (Residues: 1-237; Coverage: 100%)
Gene names: CBR4, SDR45C1
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain
(3R)-3-hydroxyacyl-CoA dehydrogenase Chain: D
Molecule details ›
Chain: D
Length: 261 amino acids
Theoretical weight: 27.04 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q92506 (Residues: 1-261; Coverage: 100%)
Gene names: FABGL, HKE6, HSD17B8, RING2, SDR30C1
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments


Cofactor: Ligand NAP 16 x NAP
3 bound ligands:
Ligand GOL 4 x GOL
Ligand EDO 8 x EDO
Ligand ACT 3 x ACT
1 modified residue:
Ligand OAS 1 x OAS

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04
Spacegroup: P21
Unit cell:
a: 87.501Å b: 238.411Å c: 87.688Å
α: 90° β: 94.18° γ: 90°
R-values:
R R work R free
0.205 0.203 0.236
Expression system: Escherichia coli BL21

Quick links

Citations

1 review citation

The role of carbonyl reductase 1 in drug discovery and development.
Shi et al. (2017)
19 other articles

2 mentions without citation

Mycofactocin-associated mycobacterial dehydrogenases with non-exchangeable NAD cofactors.
Haft et al. (2017)
1 more