MolNFT v1 · #95855 · protein

Crystal structure of an enoyl-CoA hydratase from rhodobacter sphaeroides 2.4.1

4J2U: “Crystal structure of an enoyl-CoA hydratase from rhodobacter sphaeroides 2.4.1”. X-ray diffraction, 7 pockets (best druggability 0.76). MolNFT v1 #95855 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4J2U
Type: protein
Length: 681 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Enoyl-CoA hydratase
EC: 4.2.1.17
UniProt: Q3J1K7
Pockets: 7 · best druggability 0.76

Structure

x-ray diffraction · 2 distinct chains · 51% helix, 12% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Enoyl-CoA hydratase (EC 4.2.1.17)	protein	344	50% helix, 12% strand	Q3J1K7
B	Enoyl-CoA hydratase (EC 4.2.1.17)	protein	337	51% helix, 13% strand	Q3J1K7

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	428	0.76	0.86	43	empty
2	164	0.70	0.89	41	empty
3	381	0.65	0.79	54	empty
4	244	0.63	0.81	26	empty
5	127	0.40	0.75	28	empty

Interfaces

1 interface between chains.

A–B · 803 Å² buried · 14 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 13 modified (engineered).

Compared structures

4J2U · Crystal structure of an enoyl-CoA hydratase from Rhodobacter sphaeroides 2.4.1 · 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 Q3J1K7
Elsewhere: RCSB PDB 4J2U · PDBe 4J2U · UniProt Q3J1K7

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