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MolNFT v1 · #116710 · protein

First domain of human bromodomain BRD4 in complex with inhibitor N-{3- [4-(3-CHLOROPHENYL)PIPERAZIN-1-YL]PROPYL}-1-{3-methyl-[1,2, 4]TRIAZOLO[4,3-B]PYRIDAZIN-6-YL}PIPERIDINE-4-carboxamide

5DLX · Bromodomain-containing protein 4: “First domain of human bromodomain BRD4 in complex with inhibitor N-{3…”. X-ray diffraction, 1 ligand (5D2), 1 pocket (best druggability 0.54). MolNFT v1 #116710 on GenesisL1: 3D structure, binding…

PDB
5DLX
Type
protein
Length
125 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Bromodomain-containing protein 4
UniProt
O60885
Ligands
5D2
Pockets
1 · best druggability 0.54

Structure

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

ChainMoleculeTypeResiduesSecondary structureUniProt
ABromodomain-containing protein 4protein12557% helix, 0% strandO60885

Ligands and binding sites

  • 5D2 · N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide · ligand · 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
1890.540.8420empty

Compared structures

  • 5DLX · FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR… · 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 0.98

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