Research workbench

EthR2 in complex with compound 3 (BDM72719)

Analyse EthR2 in complex with compound 3 (BDM72719) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6HRY
Type: protein
Length: 389 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 1.84
Source: Mycobacterium tuberculosis H37Rv
Molecule: Probable transcriptional regulatory protein
UniProt: O53623
Ligands: GOE
Pockets: 2 · best druggability 0.84

Structure

x-ray diffraction · resolution 1.84 · 2 distinct chains · 84% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Probable transcriptional regulatory protein	protein	191	84% helix, 0% strand	O53623
B	Probable transcriptional regulatory protein	protein	198	84% helix, 0% strand	O53623

Ligands and binding sites

GOE · 1-(6-methylpyridin-2-yl)-3-propyl-urea · ligand · 2 copies · chains A, B

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

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	236	0.84	0.96	46	GOE
2	181	0.82	0.95	33	GOE

Interfaces

1 interface between chains.

A–B · 1534 Å² buried · 11 hydrogen bonds · protein-protein

Compared structures

6HRY · ETHR2 in complex with compound 3 (BDM72719) · 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 O53623
Elsewhere: RCSB PDB 6HRY · PDBe 6HRY · UniProt O53623

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