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Cocrystal of BRD4(D1) with a methyl carbamate thiazepane inhibitor

Analyse Cocrystal of BRD4(D1) with a methyl carbamate thiazepane inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6UVM
Type: protein
Length: 127 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bromodomain-containing protein 4
UniProt: O60885
Ligands: QJA
Pockets: 1 · best druggability 0.55

Structure

x-ray diffraction · 1 distinct chain · 52% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Bromodomain-containing protein 4	protein	127	52% helix, 0% strand	O60885

Ligands and binding sites

QJA · 1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one · ligand · chains A
EDO · 1,2-ethanediol · additive · 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	103	0.55	0.83	18	QJA

Compared structures

6UVM · Cocrystal of BRD4(D1) with a methyl carbamate thiazepane 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 0.97

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt O60885
Elsewhere: RCSB PDB 6UVM · PDBe 6UVM · UniProt O60885

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