MolNFT v1 · #127808 · protein

ETHR2 in complex with smart-420 compound

5N7O · Probable transcriptional regulatory protein: “ETHR2 in complex with smart-420 compound”. X-ray diffraction, 1 ligand (69Y), 4 pockets (best druggability 0.82). MolNFT v1 #127808 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 5N7O
Type: protein
Length: 382 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Probable transcriptional regulatory protein
UniProt: O53623
Ligands: 69Y
Pockets: 4 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 83% helix, 0% strand (DSSP).

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

Ligands and binding sites

69Y · 4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one · ligand · 2 copies · chains A, 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	198	0.82	0.95	35	69Y
2	154	0.80	0.96	32	69Y
3	85	0.75	0.97	22	empty
4	64	0.30	0.74	16	empty

Interfaces

1 interface between chains.

A–B · 1456 Å² buried · 7 hydrogen bonds · protein-protein

Compared structures

5N7O · EthR2 in complex with SMARt-420 compound · 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 5N7O · PDBe 5N7O · UniProt O53623

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