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Oestrogen receptor ligand binding domain in complex with compound 28

Analyse Oestrogen receptor ligand binding domain in complex with compound 28 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6ZOR
Type: protein
Length: 465 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Estrogen receptor
UniProt: P03372
Ligands: QNH
Pockets: 10 · best druggability 0.80

Structure

x-ray diffraction · 2 distinct chains · 70% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Estrogen receptor	protein	238	70% helix, 4% strand	P03372
B	Estrogen receptor	protein	227	70% helix, 4% strand	P03372

Ligands and binding sites

QNH · 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl) ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-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

10 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	300	0.80	0.91	34	QNH
2	290	0.76	0.88	35	QNH
3	111	0.66	0.89	19	empty
4	79	0.57	0.87	20	empty
5	165	0.55	0.81	27	empty

Interfaces

1 interface between chains.

A–B · 1430 Å² buried · 23 hydrogen bonds · protein-protein

Compared structures

6ZOR · Oestrogen receptor ligand binding domain in complex with compound 28 · 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 0.94

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 6ZOR · PDBe 6ZOR · UniProt P03372

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