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Crystal structure of enoyl-CoA hydratase from bacillus halodurans

Analyse Crystal structure of enoyl-CoA hydratase from bacillus halodurans in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3LKE
Type: protein
Length: 755 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Enoyl-CoA hydratase
UniProt: Q9KBS5
Pockets: 9 · best druggability 0.78

Structure

x-ray diffraction · 2 distinct chains · 55% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C	Enoyl-CoA hydratase	protein	252	56% helix, 17% strand	Q9KBS5
B	Enoyl-CoA hydratase	protein	251	55% helix, 18% strand	Q9KBS5

Ligands and binding sites

GOL · Glycerol · additive · 3 copies · chains A, B, C

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

Pockets

9 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	828	0.78	0.81	81	GOL
2	213	0.69	0.85	36	empty
3	220	0.68	0.85	35	empty
4	199	0.67	0.85	35	empty
5	192	0.50	0.76	25	empty

Interfaces

3 interfaces between chains.

B–C · 1079 Å² buried · 14 hydrogen bonds · protein-protein
A–B · 1062 Å² buried · 12 hydrogen bonds · protein-protein
A–C · 1060 Å² buried · 12 hydrogen bonds · protein-protein

Compared structures

3LKE · Crystal structure of enoyl-CoA hydratase from Bacillus halodurans · 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 Q9KBS5
Elsewhere: RCSB PDB 3LKE · PDBe 3LKE · UniProt Q9KBS5

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