MolNFT v1 · #78856 · protein

Crystal structure of a probable enoyl-CoA HYDRATASE/ISOMERASE from mycobacterium abscessus

3SLL: “Crystal structure of a probable enoyl-CoA HYDRATASE/ISOMERASE from mycobacterium abscessus”. X-ray diffraction, 1 ligand (CL), 16 pockets (best druggability 0.85). MolNFT v1 #78856 on GenesisL1: 3D structure, binding sites and…

PDB: 3SLL
Type: protein
Length: 1,566 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Probable enoyl-CoA HYDRATASE/ISOMERASE
UniProt: B1MC45
Ligands: CL
Pockets: 16 · best druggability 0.85

Structure

x-ray diffraction · 6 distinct chains · 50% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Probable enoyl-CoA HYDRATASE/ISOMERASE	protein	262	51% helix, 16% strand	B1MC45
B	Probable enoyl-CoA HYDRATASE/ISOMERASE	protein	263	51% helix, 16% strand	B1MC45
C	Probable enoyl-CoA HYDRATASE/ISOMERASE	protein	258	49% helix, 16% strand	B1MC45
D	Probable enoyl-CoA HYDRATASE/ISOMERASE	protein	260	49% helix, 16% strand	B1MC45
E	Probable enoyl-CoA HYDRATASE/ISOMERASE	protein	263	51% helix, 16% strand	B1MC45
F	Probable enoyl-CoA HYDRATASE/ISOMERASE	protein	260	52% helix, 16% strand	B1MC45

Ligands and binding sites

CL · Chloride ion · ion · 3 copies · chains C, E, F
GOL · Glycerol · additive · 6 copies · chains A, C, B, D, F, E

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

Pockets

16 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	872	0.85	0.87	85	empty
2	697	0.82	0.86	63	empty
3	647	0.81	0.86	68	empty
4	215	0.80	0.94	44	empty
5	215	0.80	0.94	44	empty

Interfaces

15 interfaces between chains.

D–E · 1951 Å² buried · 30 hydrogen bonds · protein-protein
E–F · 1941 Å² buried · 35 hydrogen bonds · protein-protein
B–C · 1941 Å² buried · 33 hydrogen bonds · protein-protein
D–F · 1936 Å² buried · 34 hydrogen bonds · protein-protein
A–B · 1932 Å² buried · 33 hydrogen bonds · protein-protein

Compared structures

3SLL · Crystal structure of a probable enoyl-CoA hydratase/isomerase from Mycobacterium abscessus · 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 B1MC45
Elsewhere: RCSB PDB 3SLL · PDBe 3SLL · UniProt B1MC45

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