MolNFT v1 · #159644 · protein

Enoyl-CoA CARBOXYLASES/REDUCTASES in complex with ethylmalonyl CoA

6OWE · Crotonyl-CoA CARBOXYLASE/REDUCTASE: “Enoyl-CoA CARBOXYLASES/REDUCTASES in complex with ethylmalonyl CoA”. X-ray diffraction, 2 ligands (NDP, N9V), 17 pockets (best druggability 0.84). MolNFT v1 #159644 on GenesisL1: 3D structure…

PDB: 6OWE
Type: protein
Length: 1,786 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Crotonyl-CoA CARBOXYLASE/REDUCTASE
UniProt: E4N096
Ligands: NDP, N9V
Pockets: 17 · best druggability 0.84

Structure

x-ray diffraction · 4 distinct chains · 37% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Crotonyl-CoA CARBOXYLASE/REDUCTASE	protein	446	37% helix, 22% strand	E4N096
B	Crotonyl-CoA CARBOXYLASE/REDUCTASE	protein	448	37% helix, 23% strand	E4N096
C	Crotonyl-CoA CARBOXYLASE/REDUCTASE	protein	447	37% helix, 21% strand	E4N096
D	Crotonyl-CoA CARBOXYLASE/REDUCTASE	protein	445	36% helix, 23% strand	E4N096

Ligands and binding sites

NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, C, B, D
N9V · 5'-O-[(S)-{[(S)-[(3R)-4-({(1E)-3-[(2-{[(2S)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxoprop-1-en-1-yl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy) phosphoryl]adenosine 3'-(dihydrogen phosphate) · ligand · 2 copies · chains A, C, B, D
IMD · Imidazole · additive · 4 copies · chains A, B, C, D

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

Pockets

17 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	594	0.84	0.90	59	empty
2	563	0.84	0.90	64	empty
3	1037	0.83	0.84	103	NDP, N9V
4	602	0.83	0.88	65	empty
5	581	0.82	0.88	70	empty

Interfaces

6 interfaces between chains.

A–C · 1701 Å² buried · 29 hydrogen bonds · protein-protein
B–D · 1697 Å² buried · 29 hydrogen bonds · protein-protein
B–C · 1242 Å² buried · 19 hydrogen bonds · protein-protein
A–D · 1223 Å² buried · 19 hydrogen bonds · protein-protein
C–D · 1002 Å² buried · 23 hydrogen bonds · protein-protein

Compared structures

6OWE · Enoyl-CoA carboxylases/reductases in complex with ethylmalonyl CoA · the same entry in another collection · chain A against A, TM-score 1.00

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 E4N096
Elsewhere: RCSB PDB 6OWE · PDBe 6OWE · UniProt E4N096

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