MolNFT v1 · #50050 · protein

Estrogen receptor alpha ligand-binding domain complexed to a serm

2R6W: “Estrogen receptor alpha ligand-binding domain complexed to a serm”. X-ray diffraction, 1 ligand (LLB), 6 pockets (best druggability 0.75). MolNFT v1 #50050 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2R6W
Type: protein
Length: 452 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Estrogen receptor
UniProt: P03372
Ligands: LLB
Pockets: 6 · best druggability 0.75

Structure

x-ray diffraction · 2 distinct chains · 74% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Estrogen receptor	protein	229	72% helix, 4% strand	P03372
B	Estrogen receptor	protein	223	77% helix, 4% strand	P03372

Ligands and binding sites

LLB · [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl}methanone · ligand · 2 copies · chains A, B

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

Pockets

6 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	227	0.75	0.89	26	LLB
2	222	0.74	0.88	27	LLB
3	96	0.63	0.88	16	empty
4	94	0.62	0.88	18	empty
5	364	0.58	0.76	45	empty

Interfaces

1 interface between chains.

A–B · 1634 Å² buried · 27 hydrogen bonds · protein-protein

Compared structures

2R6W · Estrogen receptor alpha ligand-binding domain complexed to a SERM · 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 2R6W · PDBe 2R6W · UniProt P03372

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