GL1X · GenesisL1 explorer

MolNFT v1 · #123829 · protein

Bivalent bet bromodomain inhibition

5JWM · Bromodomain-containing protein 4: “Bivalent bet bromodomain inhibition”. X-ray diffraction, 1 ligand (6ON), 1 pocket (best druggability 0.74). MolNFT v1 #123829 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB
5JWM
Type
protein
Length
220 residues
Chains
2
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Bromodomain-containing protein 4
UniProt
O60885
Ligands
6ON
Pockets
1 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 69% helix, 0% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A, BBromodomain-containing protein 4protein11069% helix, 0% strandO60885

Ligands and binding sites

  • 6ON · 2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6), 4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]et hoxy]ethoxy]ethyl]ethanamide · ligand · chains A, B

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
16400.740.80566ON

Interfaces

1 interface between chains.

  • A–B · 347 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

  • 5JWM · Bivalent BET Bromodomain Inhibition · the same entry in another collection · chain A against A, TM-score 1.00
  • O60885 · AlphaFold monomer V2.0 prediction for bromodomain-containing protein 4 (O60885) · a predicted model of the same protein · chain A against A, TM-score 0.99

Analyse

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