MolNFT v1 · #157093 · protein

N-terminal bromodomain of human BRD2 in complex with N-cyclopentyl-7- (3,5-dimethylisoxazol-4-YL)QUINOLINE-5-sulfonamide inhibitor

6MO9 · Bromodomain-containing protein 2: “N-terminal bromodomain of human BRD2 in complex with N-cyclopentyl-7…”. X-ray diffraction, 1 ligand (JVY), 5 pockets (best druggability 0.74). MolNFT v1 #157093 on GenesisL1: 3D structure, binding…

PDB: 6MO9
Type: protein
Length: 327 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bromodomain-containing protein 2
UniProt: P25440
Ligands: JVY
Pockets: 5 · best druggability 0.74

Structure

x-ray diffraction · 3 distinct chains · 64% helix, 1% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Bromodomain-containing protein 2	protein	114	61% helix, 2% strand	P25440
B	Bromodomain-containing protein 2	protein	107	65% helix, 0% strand	P25440
C	Bromodomain-containing protein 2	protein	106	64% helix, 0% strand	P25440

Ligands and binding sites

JVY · N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl) quinoline-5-sulfonamide · ligand · 3 copies · chains A, C, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	519	0.74	0.82	52	JVY
2	111	0.54	0.82	17	JVY
3	131	0.51	0.80	20	JVY
4	93	0.37	0.76	20	empty
5	61	0.32	0.76	16	empty

Interfaces

3 interfaces between chains.

A–B · 1078 Å² buried · 13 hydrogen bonds · protein-protein
A–C · 303 Å² buried · 2 hydrogen bonds · protein-protein
B–C · 41 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

6MO9 · N-terminal bromodomain of human BRD2 in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
P25440 · AlphaFold monomer V2.0 prediction for bromodomain-containing protein 2 (P25440) · a predicted model of the same protein · chain B against A, TM-score 0.99

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 P25440
Elsewhere: RCSB PDB 6MO9 · PDBe 6MO9 · UniProt P25440

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