MolNFT v1 · #172027 · protein

Oestrogen receptor ligand binding domain in complex with compound 16

6ZOQ: “Oestrogen receptor ligand binding domain in complex with compound 16”. X-ray diffraction, 1 ligand (QNE), 9 pockets (best druggability 0.78). MolNFT v1 #172027 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6ZOQ
Type: protein
Length: 459 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Estrogen receptor
UniProt: P03372
Ligands: QNE
Pockets: 9 · best druggability 0.78

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Estrogen receptor	protein	234	70% helix, 4% strand	P03372
B	Estrogen receptor	protein	225	70% helix, 4% strand	P03372

Ligands and binding sites

QNE · ~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl) methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-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, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	260	0.78	0.90	29	QNE
2	247	0.76	0.89	25	QNE
3	90	0.61	0.88	21	empty
4	99	0.61	0.87	19	empty
5	226	0.52	0.77	23	empty

Interfaces

1 interface between chains.

A–B · 1512 Å² buried · 22 hydrogen bonds · protein-protein

Compared structures

6ZOQ · Oestrogen receptor ligand binding domain in complex with compound 16 · 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 6ZOQ · PDBe 6ZOQ · UniProt P03372

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