BMRB: 18439

solution structures of BRD4 second bromodomain with NF-kB-K310ac peptide

Authors

Zhang, G., Liu, R., Zhong, Y., Plotnikov, A.N., Zhang, W., Rusinova, E., Gerona-Nevarro, G., Moshkina, N., Joshua, J., Chuang, P.Y., Ohlmeyer, M., He, J.

Assembly

BRD4 second bromodomain with NF-kB-K310ac peptide

Entity

1. BRD4 second bromodomain with NF-kB-K310ac peptide, entity 1 (polymer, Thiol state: not present), 13 monomers, 1660.931 Da Detail

RTYETFXSIM KKS

2. BRD4 second bromodomain with NF-kB-K310ac peptide, entity 2 (polymer), 128 monomers, 14817.86 Da Detail

KDVPDSQQHP APEKSSKVSE QLKCCSGILK EMFAKKHAAY AWPFYKPVDV EALGLHDYCD IIKHPMDMST IKSKLEAREY RDAQEFGADV RLMFSNCYKY NPPDHEVVAM ARKLQDVFEM RFAKMPDE

Total weight

16478.791 Da

Max. entity weight

14817.86 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

DGSA-distance geometry simulated annealing, torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.6 %, Completeness: 79.7 %, Completeness (bb): 80.2 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	79.7 % (1347 of 1690)	84.7 % (755 of 891)	71.5 % (472 of 660)	86.3 % (120 of 139)
Backbone	80.2 % (659 of 822)	94.5 % (259 of 274)	67.9 % (283 of 417)	89.3 % (117 of 131)
Sidechain	80.9 % (813 of 1005)	80.4 % (496 of 617)	82.6 % (314 of 380)	37.5 % (3 of 8)
Aromatic	59.5 % (94 of 158)	63.3 % (50 of 79)	55.1 % (43 of 78)	100.0 % (1 of 1)
Methyl	95.5 % (105 of 110)	98.2 % (54 of 55)	92.7 % (51 of 55)

1. entity 1

RTYETFXSIM KKS

2. entity 2

KDVPDSQQHP APEKSSKVSE QLKCCSGILK EMFAKKHAAY AWPFYKPVDV EALGLHDYCD IIKHPMDMST IKSKLEAREY RDAQEFGADV RLMFSNCYKY NPPDHEVVAM ARKLQDVFEM RFAKMPDE

Show sample condition

Sample #1

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		100 mM
2	DTT	[U-100% 2H]		5 mM
3	D2O	natural abundance		100 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
4	sodium phosphate	natural abundance		100 mM
5	DTT	[U-100% 2H]		5 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		90 %

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LACS Plot; CA

Referencing offset: -0.02 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	water	methyl carbon	40.0 ppm	internal	indirect	0.2514495
1H	water	protons	4.79 ppm	internal	direct	1.0
15N	water	nitrogen	118.0 ppm	internal	indirect	0.1013291

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LACS Plot; CB

Referencing offset: -0.02 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	water	methyl carbon	40.0 ppm	internal	indirect	0.2514495
1H	water	protons	4.79 ppm	internal	direct	1.0
15N	water	nitrogen	118.0 ppm	internal	indirect	0.1013291

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LACS Plot; HA

Referencing offset: 0.08 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	water	methyl carbon	40.0 ppm	internal	indirect	0.2514495
1H	water	protons	4.79 ppm	internal	direct	1.0
15N	water	nitrogen	118.0 ppm	internal	indirect	0.1013291

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Protein Blocks Logo

Calculated from 20 models in PDB: 2LSP, Strand ID: A, B Detail

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Release date

2012-06-04

Citation

Down-regulation of NF-κB transcriptional activity in HIV-associated kidney disease by BRD4 inhibition
Zhang, G., Liu, R., Zhong, Y., Plotnikov, A.N., Zhang, W., Zeng, L., Rusinova, E., Gerona-Nevarro, G., Moshkina, N., Joshua, J., Chuang, P.Y., Ohlmeyer, M., He, J., Zhou, M.
J. Biol. Chem. (2012), 287, 28840-28851, PubMed 22645123 , DOI 10.1074/jbc.M112.359505 , Abstract

Related entities 1. BRD4 second bromodomain with NF-kB-K310ac peptide, entity 1, : 1 : 10 entities Detail

Related entities 2. BRD4 second bromodomain with NF-kB-K310ac peptide, entity 2, : 1 : 92 entities Detail

Interaction partners 1. BRD4 second bromodomain with NF-kB-K310ac peptide, entity 1, : 214 interactors Detail

Experiments performed 6 experiments Detail