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BMRB: 36163

5Z9C

Solution NMR structures of BRD4 first bromodomain with small compound MMQO

Authors

Zeng, L., Zhou, M.

Assembly

Bromodomain-containing protein 4

Entity

1. Bromodomain-containing protein 4 (polymer, Thiol state: all free), 116 monomers, 13931.01 Da Detail

PNKPKRQTNQ LQYLLRVVLK TLWKHQFAWP FQQPVDAVKL NLPDYYKIIK TPMDMGTIKK RLENNYYWNA QECIQDFNTM FTNCYIYNKP GDDIVLMAEA LEKLFLQKIN ELPTEE

2. 8-methoxy-6-methylquinolin-4(1H)-one (non-polymer), 189.211 Da

Total weight

14120.221 Da

Max. entity weight

13931.01 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 89.1 %, Completeness (bb): 85.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	89.1 % (1331 of 1493)	93.1 % (734 of 788)	82.1 % (472 of 575)	96.2 % (125 of 130)
Backbone	85.0 % (578 of 680)	97.8 % (221 of 226)	72.5 % (251 of 346)	98.1 % (106 of 108)
Sidechain	93.4 % (866 of 927)	91.3 % (513 of 562)	97.4 % (334 of 343)	86.4 % (19 of 22)
Aromatic	97.9 % (143 of 146)	100.0 % (73 of 73)	95.7 % (67 of 70)	100.0 % (3 of 3)
Methyl	98.4 % (122 of 124)	96.8 % (60 of 62)	100.0 % (62 of 62)

1. Bromodomain-containing protein 4

PNKPKRQTNQ LQYLLRVVLK TLWKHQFAWP FQQPVDAVKL NLPDYYKIIK TPMDMGTIKK RLENNYYWNA QECIQDFNTM FTNCYIYNKP GDDIVLMAEA LEKLFLQKIN ELPTEE

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 100 mM NACL, 10 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Bromodomain-containing protein 4	[U-13C; U-15N]	protein	0.5 mM
2	NaCl	natural abundance	salt	100 mM
3	sodium phosphate	natural abundance	buffer	10 mM
4	H2O	natural abundance	solvent	90 %
5	D2O	[U-2H]	solvent	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.775 ppm	internal	indirect	0.2514495
¹H	water	protons	4.775 ppm	internal	direct	1.0
¹⁵N	water	protons	4.775 ppm	internal	indirect	0.1013291

Referencing offset: -0.19 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.775 ppm	internal	indirect	0.2514495
¹H	water	protons	4.775 ppm	internal	direct	1.0
¹⁵N	water	protons	4.775 ppm	internal	indirect	0.1013291

Referencing offset: -0.19 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.775 ppm	internal	indirect	0.2514495
¹H	water	protons	4.775 ppm	internal	direct	1.0
¹⁵N	water	protons	4.775 ppm	internal	indirect	0.1013291

Referencing offset: 0.05 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5Z9C, Strand ID: A Detail

Release date

2018-02-24

Citation

A new quinoline BRD4 inhibitor targets a distinct latent HIV-1 reservoir for re-activation from other 'shock' drugs
Abner, E., Stoszko, E., Zeng, L., Chen, H., Izquierdo-Bouldstridge, A., Konuma, T., Zorita, E., Fanunza, E., Zhang, Q., Mahmoudi, T., Zhou, M., Filion, G.J., Jordon, A.
J. Virol. (2018), 92, e02056-17-e02056-17, PubMed 29343578 , DOI 10.1128/JVI.02056-17 , Abstract

Related entities 1. Bromodomain-containing protein 4, : 1 : 104 : 187 entities Detail

Interaction partners 1. Bromodomain-containing protein 4, : 12 interactors Detail

More details for 12 interactors identified by 7 citations

Experiments performed 5 experiments Detail

1 3D 1H-15N NOESY