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Rapid and efficient design of new inhibitors of mycobacterium tuberculosis transcriptional repressor ethr using fragment growing, merging and linking approaches

Analyse Rapid and efficient design of new inhibitors of mycobacterium tuberculosis… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4M3F
Type: protein
Length: 193 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Hth-type transcriptional regulator ethr
UniProt: P96222
Ligands: 2D1
Pockets: 1 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 79% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Hth-type transcriptional regulator ethr	protein	193	79% helix, 0% strand	P96222

Ligands and binding sites

2D1 · N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide · 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	204	0.74	0.89	29	2D1

Compared structures

4M3F · Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis… · 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 P96222
Elsewhere: RCSB PDB 4M3F · PDBe 4M3F · UniProt P96222

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