Research workbench

ETHR2 in complex with compound 4 (BDM72170)

Analyse ETHR2 in complex with compound 4 (BDM72170) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6HRZ
Type: protein
Length: 397 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Probable transcriptional regulatory protein
UniProt: O53623
Ligands: GO2
Pockets: 3 · best druggability 0.86

Structure

x-ray diffraction · 2 distinct chains · 83% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Probable transcriptional regulatory protein	protein	195	83% helix, 0% strand	O53623
B	Probable transcriptional regulatory protein	protein	202	83% helix, 0% strand	O53623

Ligands and binding sites

GO2 · 1-(1,3-benzothiazol-2-yl)guanidine · ligand · 2 copies · chains A

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

Pockets

3 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	440	0.86	0.93	55	GO2
2	154	0.80	0.96	28	empty
3	51	0.27	0.74	15	empty

Interfaces

1 interface between chains.

A–B · 1385 Å² buried · 9 hydrogen bonds · protein-protein

Compared structures

6HRZ · EthR2 in complex with compound 4 (BDM72170) · 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 6HRZ · PDBe 6HRZ · UniProt O53623

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