MolNFT v1 · #28579 · protein

Human estrogen receptor alpha ligand-binding domain in complex with compound 3F

1YIN: “Human estrogen receptor alpha ligand-binding domain in complex with compound 3F”. X-ray diffraction, 1 ligand (CM3), 2 pockets (best druggability 0.76). MolNFT v1 #28579 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1YIN
Type: protein
Length: 241 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Estrogen receptor
UniProt: P03372
Ligands: CM3
Pockets: 2 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 67% helix, 3% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Estrogen receptor	protein	241	67% helix, 3% strand	P03372

Ligands and binding sites

CM3 · (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]chroman-6-ol · ligand · chains A

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

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	274	0.76	0.88	26	CM3
2	105	0.61	0.87	19	empty

Compared structures

1YIN · Human estrogen receptor alpha ligand-binding domain in complex with compound 3F · 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 A against A, TM-score 0.90

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 1YIN · PDBe 1YIN · UniProt P03372

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