MolNFT v1 · #155794 · protein

Estrogen-related receptor BETA(ERR2) in complex with bpa

6LIT · Steroid hormone receptor ERR2: “Estrogen-related receptor BETA(ERR2) in complex with bpa”. X-ray diffraction, 1 ligand (2OH), 7 pockets (best druggability 0.79). MolNFT v1 #155794 on GenesisL1: 3D structure, binding sites and…

PDB: 6LIT
Type: protein
Length: 416 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Steroid hormone receptor ERR2; 10-mer from nuclear receptor coactivator 2
UniProt: O95718, Q15596
Ligands: 2OH
Pockets: 7 · best druggability 0.79

Structure

x-ray diffraction · 4 distinct chains · 72% helix, 3% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Steroid hormone receptor ERR2	protein	198	72% helix, 4% strand	O95718
B	Steroid hormone receptor ERR2	protein	197	73% helix, 4% strand	O95718
D	10-mer from nuclear receptor coactivator 2	protein	10	60% helix, 0% strand	Q15596
E	10-mer from nuclear receptor coactivator 2	protein	11	73% helix, 0% strand	Q15596

Ligands and binding sites

2OH · 4,4'-propane-2,2-diyldiphenol · 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, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	125	0.79	0.96	19	2OH
2	113	0.79	0.97	19	2OH
3	983	0.78	0.80	103	empty
4	101	0.53	0.83	22	empty
5	63	0.37	0.78	13	empty

Interfaces

3 interfaces between chains.

A–B · 1257 Å² buried · 11 hydrogen bonds · protein-protein
A–D · 563 Å² buried · 7 hydrogen bonds · protein-protein
B–E · 543 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

6LIT · Estrogen-related receptor beta(ERR2) in complex with BPA · the same entry in another collection · chain A against A, TM-score 1.00
O95718 · AlphaFold monomer V2.0 prediction for steroid hormone receptor ERR2 (O95718) · a predicted model of the same protein · chain B against A, TM-score 0.98

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 O95718
Every structure of UniProt Q15596
Elsewhere: RCSB PDB 6LIT · PDBe 6LIT · UniProt O95718 · UniProt Q15596

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