Research workbench

Structure of enoyl-CoA hydratase complexed with the substrate dac-CoA

Analyse Structure of enoyl-CoA hydratase complexed with the substrate dac-CoA in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1EY3
Type: protein
Length: 1,548 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Enoyl-CoA hydratase
EC: 4.2.1.17
UniProt: P14604
Ligands: DAK
Pockets: 11 · best druggability 0.88

Structure

x-ray diffraction · 1 distinct chain · 48% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F	Enoyl-CoA hydratase (EC 4.2.1.17)	protein	258	48% helix, 16% strand	P14604

Ligands and binding sites

DAK · 4-(N,N-dimethylamino)cinnamoyl-coa · ligand · 6 copies · chains A, B, C, D, E, F

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1195	0.88	0.90	139	empty
2	919	0.87	0.88	159	empty
3	456	0.82	0.89	102	empty
4	301	0.79	0.90	61	empty
5	166	0.74	0.91	37	empty

Interfaces

15 interfaces between chains.

D–E · 2260 Å² buried · 33 hydrogen bonds · protein-protein
A–B · 2232 Å² buried · 30 hydrogen bonds · protein-protein
B–C · 2213 Å² buried · 33 hydrogen bonds · protein-protein
E–F · 2198 Å² buried · 28 hydrogen bonds · protein-protein
A–C · 2187 Å² buried · 29 hydrogen bonds · protein-protein

Compared structures

1EY3 · Structure of enoyl-CoA hydratase complexed with the substrate dac-CoA · the same entry in another collection · chain F against F, TM-score 1.00
P14604 · AlphaFold monomer V2.0 prediction for enoyl-CoA hydratase, mitochondrial (P14604) · a predicted model of the same protein · chain C 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 P14604
Elsewhere: RCSB PDB 1EY3 · PDBe 1EY3 · UniProt P14604

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