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Crystal structure of enoyl-CoA hydratase ECHA17 from mycobacterium marinum

Analyse Crystal structure of enoyl-CoA hydratase ECHA17 from mycobacterium marinum in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4DI1
Type: protein
Length: 713 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Enoyl-CoA hydratase ECHA17
UniProt: B2HHI0
Pockets: 7 · best druggability 0.81

Structure

x-ray diffraction · 3 distinct chains · 52% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Enoyl-CoA hydratase ECHA17	protein	238	52% helix, 17% strand	B2HHI0
B	Enoyl-CoA hydratase ECHA17	protein	236	52% helix, 17% strand	B2HHI0
C	Enoyl-CoA hydratase ECHA17	protein	239	53% helix, 17% strand	B2HHI0

Ligands and binding sites

EDO · 1,2-ethanediol · additive · chains C

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

Pockets

7 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	832	0.81	0.83	107	empty
2	112	0.65	0.89	26	empty
3	238	0.64	0.83	36	empty
4	134	0.61	0.86	23	empty
5	55	0.31	0.76	13	empty

Interfaces

3 interfaces between chains.

B–C · 1407 Å² buried · 14 hydrogen bonds · protein-protein
A–B · 1369 Å² buried · 13 hydrogen bonds · protein-protein
A–C · 1369 Å² buried · 12 hydrogen bonds · protein-protein

Compared structures

4DI1 · Crystal structure of enoyl-CoA hydratase EchA17 from Mycobacterium marinum · 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 B2HHI0
Elsewhere: RCSB PDB 4DI1 · PDBe 4DI1 · UniProt B2HHI0

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