MolNFT v1 · #118290 · protein

Crystal structure of M. tuberculosis lipoyl synthase at 2.28 a resolution

5EXI: “Crystal structure of M. tuberculosis lipoyl synthase at 2.28 a resolution”. X-ray diffraction, 2 ligands (SF4, DTV), 1 pocket (best druggability 0.80). MolNFT v1 #118290 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5EXI
Type: protein
Length: 278 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Lipoyl synthase
EC: 2.8.1.8
UniProt: P9WK91
Ligands: SF4, DTV
Pockets: 1 · best druggability 0.80

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Lipoyl synthase (EC 2.8.1.8)	protein	278	45% helix, 16% strand	P9WK91

Ligands and binding sites

SF4 · Iron/sulfur cluster · ligand · 2 copies · chains A
DTV · (2S,3S)-1,4-dimercaptobutane-2,3-diol · ligand · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	522	0.80	0.86	59	SF4, DTV

Compared structures

5EXI · Crystal structure of M. tuberculosis lipoyl synthase at 2.28 A resolution · the same entry in another collection · chain A against A, TM-score 1.00
P9WK91 · AlphaFold monomer V2.0 prediction for lipoyl synthase (P9WK91) · a predicted model of the same protein · chain A against A, TM-score 0.94

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 P9WK91
Elsewhere: RCSB PDB 5EXI · PDBe 5EXI · UniProt P9WK91

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