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Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (nmp) derivative 17 (5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-YL]ETHYL}- 2,3,4,5-tetrahydro-1H-PYRIDO[4,3-B]INDOL-1-one)

Analyse Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (nmp)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6PS9
Type: protein
Length: 126 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bromodomain-containing protein 4
UniProt: O60885
Ligands: Y17
Pockets: 1 · best druggability 0.51

Structure

x-ray diffraction · 1 distinct chain · 53% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Bromodomain-containing protein 4	protein	126	53% helix, 0% strand	O60885

Ligands and binding sites

Y17 · 5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4, 5-tetrahydro-1H-pyrido[4,3-b]indol-1-one · 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	104	0.51	0.81	18	Y17

Compared structures

6PS9 · Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 17… · 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 0.97

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Every structure of UniProt O60885
Elsewhere: RCSB PDB 6PS9 · PDBe 6PS9 · UniProt O60885

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