Research workbench

Oestrogen receptor ligand binding domain in complex with compound 18

Analyse Oestrogen receptor ligand binding domain in complex with compound 18 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6ZOS
Type: protein
Length: 476 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Estrogen receptor
UniProt: P03372
Ligands: QNK
Pockets: 9 · best druggability 0.78

Structure

x-ray diffraction · 2 distinct chains · 66% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Estrogen receptor	protein	243	67% helix, 4% strand	P03372
B	Estrogen receptor	protein	233	66% helix, 4% strand	P03372

Ligands and binding sites

QNK · 6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine · ligand · 2 copies · chains A, B

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

Pockets

9 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	236	0.78	0.91	29	QNK
2	298	0.74	0.86	35	QNK
3	189	0.60	0.82	33	empty
4	80	0.60	0.88	20	empty
5	245	0.59	0.79	29	empty

Interfaces

1 interface between chains.

A–B · 1418 Å² buried · 18 hydrogen bonds · protein-protein

Compared structures

6ZOS · Oestrogen receptor ligand binding domain in complex with compound 18 · the same entry in another collection · chain A against A, TM-score 1.00
P03372 · AlphaFold monomer V2.0 prediction for estrogen receptor (P03372) · a predicted model of the same protein · chain B against A, TM-score 0.93

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 P03372
Elsewhere: RCSB PDB 6ZOS · PDBe 6ZOS · UniProt P03372

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.