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MolNFT v1 · #147700 · protein

Glucocorticoid receptor in complex with compound 4

6EL6: “Glucocorticoid receptor in complex with compound 4”. X-ray diffraction, 1 ligand (B9Q), 1 pocket (best druggability 0.85). MolNFT v1 #147700 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB
6EL6
Type
protein
Length
260 residues
Chains
2
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Glucocorticoid receptor; Nuclear receptor coactivator 2
UniProt
P04150, Q15596
Ligands
B9Q
Pockets
1 · best druggability 0.85

Structure

x-ray diffraction · 2 distinct chains · 66% helix, 4% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AGlucocorticoid receptorprotein24766% helix, 4% strandP04150
BNuclear receptor coactivator 2protein1362% helix, 0% strandQ15596

Ligands and binding sites

  • B9Q · ~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide · ligand · chains A
  • EDO · 1,2-ethanediol · additive · chains A

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
13190.850.9439EDO, B9Q

Interfaces

1 interface between chains.

  • A–B · 650 Ų buried · 12 hydrogen bonds · protein-protein

Compared structures

  • 6EL6 · Glucocorticoid Receptor in complex with compound 4 · the same entry in another collection · chain A against A, TM-score 1.00
  • P04150 · AlphaFold monomer V2.0 prediction for glucocorticoid receptor (P04150) · a predicted model of the same protein · chain A against A, TM-score 0.98

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