MolNFT v1 · #108568 · protein

Structure of the ETR1P/NADP/CROTONYL-CoA complex

4WAS · Enoyl-[acyl-carrier-protein] reductase [NADPH, B-specific]…: “Structure of the ETR1P/NADP/CROTONYL-CoA complex”. X-ray diffraction, 2 ligands (NAP, COO), 11 pockets (best druggability 0.78). MolNFT v1 #108568 on GenesisL1: 3D…

PDB: 4WAS
Type: protein
Length: 1,092 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Enoyl-[acyl-carrier-protein] reductase [NADPH, B-specific] 1, mitochondrial
EC: 1.3.1.10, 1.3.1.38
UniProt: Q8WZM3
Ligands: NAP, COO
Pockets: 11 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 34% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Enoyl-[acyl-carrier-protein] reductase [NADPH, B-specific] 1, mitochondrial (EC 1.3.1.10, 1.3.1.38)	protein	364	34% helix, 25% strand	Q8WZM3

Ligands and binding sites

NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 3 copies · chains A, B, C
COO · Crotonyl coenzyme A · ligand · 3 copies · chains A, B, C

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	773	0.78	0.82	82	NAP, COO
2	1075	0.78	0.80	96	NAP, COO
3	661	0.74	0.81	74	NAP, COO
4	239	0.52	0.76	32	empty
5	160	0.43	0.75	23	empty

Interfaces

2 interfaces between chains.

A–B · 938 Å² buried · 11 hydrogen bonds · protein-protein
A–C · 477 Å² buried · 7 hydrogen bonds · protein-protein

Compared structures

4WAS · Structure of the ETR1P/NADP/CROTONYL-CoA complex · the same entry in another collection · chain A against A, TM-score 1.00
Q8WZM3 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase 1… · a predicted model of the same protein · chain C against A, TM-score 0.99

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt Q8WZM3
Elsewhere: RCSB PDB 4WAS · PDBe 4WAS · UniProt Q8WZM3

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