MolNFT v1 · #99029 · protein

Structure of BRD4 bromodomain 1 with a dimethyl thiophene isoxazole azepine carboxamide

4LRG · Bromodomain-containing protein 4: “Structure of BRD4 bromodomain 1 with a dimethyl thiophene isoxazole azepine carboxamide”. X-ray diffraction, 1 ligand (1XB), 1 pocket (best druggability 0.51). MolNFT v1 #99029 on GenesisL1: 3D…

PDB: 4LRG
Type: protein
Length: 128 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bromodomain-containing protein 4
UniProt: O60885
Ligands: 1XB
Pockets: 1 · best druggability 0.51

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	128	52% helix, 0% strand	O60885

Ligands and binding sites

1XB · 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide · 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	115	0.51	0.81	20	1XB

Compared structures

4LRG · Structure of BRD4 bromodomain 1 with a dimethyl thiophene isoxazole azepine carboxamide · 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 4LRG · PDBe 4LRG · UniProt O60885

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