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Vdr complex with lca derivative

Analyse Vdr complex with lca derivative in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
7BO6
Type
protein
Length
247 residues
Chains
2
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Vitamin D3 receptor a; Nuclear receptor coactivator 1
EC
2.3.1.48
UniProt
Q9PTN2, Q15788
Ligands
FKC
Pockets
3 · best druggability 0.86

Structure

x-ray diffraction · 2 distinct chains · 64% helix, 3% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AVitamin D3 receptor aprotein23864% helix, 3% strandQ9PTN2
BNuclear receptor coactivator 1 (EC 2.3.1.48)protein967% helix, 0% strandQ15788

Ligands and binding sites

  • FKC · (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14, 15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid · ligand · chains A

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
13490.860.9535FKC
22030.490.7627empty
3580.340.7810empty

Interfaces

1 interface between chains.

  • A–B · 559 Ų buried · 9 hydrogen bonds · protein-protein

Compared structures

  • 7BO6 · VDR complex with LCA derivative · the same entry in another collection · chain A against A, TM-score 1.00
  • Q9PTN2 · AlphaFold monomer V2.0 prediction for vitamin D3 receptor a (Q9PTN2) · a predicted model of the same protein · chain A against A, TM-score 0.97

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