MolNFT v1 · #151582 · protein

ETHR2 in complex with compound 31 (BDM76150)

6HS2 · Probable transcriptional regulatory protein: “ETHR2 in complex with compound 31 (BDM76150)”. X-ray diffraction, 1 ligand (GNZ), 4 pockets (best druggability 0.83). MolNFT v1 #151582 on GenesisL1: 3D structure, binding sites and…

PDB: 6HS2
Type: protein
Length: 384 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Probable transcriptional regulatory protein
UniProt: O53623
Ligands: GNZ
Pockets: 4 · best druggability 0.83

Structure

x-ray diffraction · 2 distinct chains · 83% helix, 1% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Probable transcriptional regulatory protein	protein	193	83% helix, 0% strand	O53623
B	Probable transcriptional regulatory protein	protein	191	83% helix, 1% strand	O53623

Ligands and binding sites

GNZ · (1~{S},5~{R})-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one · ligand · chains B

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

Pockets

4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	207	0.83	0.96	33	empty
2	133	0.80	0.97	26	GNZ
3	68	0.71	0.97	19	empty
4	66	0.32	0.75	15	empty

Interfaces

1 interface between chains.

A–B · 1452 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

6HS2 · EthR2 in complex with compound 31 (BDM76150) · 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 6HS2 · PDBe 6HS2 · UniProt O53623

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