MolNFT v1 · #99430 · protein

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

4M3B · Hth-type transcriptional regulator ethr: “Rapid and efficient design of new inhibitors of mycobacterium tuberculosis transcriptional repressor ethr…”. X-ray diffraction, 1 ligand (2B2), 1 pocket (best druggability 0.71). MolNFT v1…

PDB: 4M3B
Type: protein
Length: 185 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Hth-type transcriptional regulator ethr
UniProt: P96222
Ligands: 2B2
Pockets: 1 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 78% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Hth-type transcriptional regulator ethr	protein	185	78% helix, 0% strand	P96222

Ligands and binding sites

2B2 · 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide · 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	129	0.71	0.91	23	2B2

Compared structures

4M3B · 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 4M3B · PDBe 4M3B · UniProt P96222

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