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MolNFT v1 · #154543 · protein

Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 6-[2- (DIETHYLAMINO)ETHOXY]-16-methoxy-11-methyl-2-oxa-11- AZATETRACYCLO[8.6.1.03,8.013,17]HEPTADECA-1(17),3,5,7,9,13,15- heptaen-12-one

6KEJ · Bromodomain-containing protein 4: “Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 6-[2…”. X-ray diffraction, 1 ligand (D7F), 1 pocket (best druggability 0.55). MolNFT v1 #154543 on GenesisL1: 3D structure, binding…

PDB
6KEJ
Type
protein
Length
123 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Bromodomain-containing protein 4
UniProt
O60885
Ligands
D7F
Pockets
1 · best druggability 0.55

Structure

x-ray diffraction · 1 distinct chain · 57% helix, 0% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ABromodomain-containing protein 4protein12357% helix, 0% strandO60885

Ligands and binding sites

  • D7F · 6-[2-(diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3, 5,7,9,13,15-heptaen-12-one · ligand · chains A
  • FMT · Formic acid · additive · 2 copies · 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
11290.550.8225D7F

Compared structures

  • 6KEJ · Crystal structure of BRD4 bromodomain 1 (BD1) in complex with… · 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 0.84

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