MolNFT v1 · #144773 · protein

Estrogen receptor alpha ligand binding domain in complex with OP1156

6C42: “Estrogen receptor alpha ligand binding domain in complex with OP1156”. X-ray diffraction, 1 ligand (85M), 7 pockets (best druggability 0.81). MolNFT v1 #144773 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6C42
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: 85M
Pockets: 7 · best druggability 0.81

Structure

x-ray diffraction · 2 distinct chains · 67% helix, 3% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Estrogen receptor	protein	234	67% helix, 3% strand	P03372
B	Estrogen receptor	protein	225	68% helix, 4% strand	P03372

Ligands and binding sites

85M · (2R,3S,4R)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-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

7 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	291	0.81	0.91	29	85M
2	310	0.80	0.90	33	85M
3	88	0.61	0.89	17	empty
4	82	0.60	0.88	17	empty
5	154	0.58	0.83	28	empty

Interfaces

1 interface between chains.

A–B · 1426 Å² buried · 19 hydrogen bonds · protein-protein

Compared structures

6C42 · Estrogen Receptor Alpha Ligand Binding Domain in Complex with OP1156 · 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 6C42 · PDBe 6C42 · UniProt P03372

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