MolNFT v1 · #136008 · protein

Estrogen receptor alpha ligand binding domain in complex with OP1154

5UFW: “Estrogen receptor alpha ligand binding domain in complex with OP1154”. X-ray diffraction, 1 ligand (86V), 9 pockets (best druggability 0.80). MolNFT v1 #136008 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5UFW
Type: protein
Length: 466 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Estrogen receptor
UniProt: P03372
Ligands: 86V
Pockets: 9 · best druggability 0.80

Structure

x-ray diffraction · 2 distinct chains · 68% helix, 3% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Estrogen receptor	protein	237	69% helix, 3% strand	P03372
B	Estrogen receptor	protein	229	68% helix, 4% strand	P03372

Ligands and binding sites

86V · (2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol · 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	289	0.80	0.91	32	86V
2	259	0.78	0.90	30	86V
3	89	0.63	0.89	17	empty
4	83	0.61	0.88	17	empty
5	192	0.50	0.76	26	empty

Interfaces

1 interface between chains.

A–B · 1593 Å² buried · 18 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

5UFW · Estrogen Receptor Alpha Ligand Binding Domain in Complex with OP1154 · 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 5UFW · PDBe 5UFW · UniProt P03372

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