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Found 1 Document (1.185 seconds)

BMRB: 17392

2L84

NMR Solution structures of CBP bromodomain with small molucule J28

Authors

Borah, J.C., Mujtaba, S., Karakikes, I., Zeng, L., Muller, M., Patel, J., Moshkina, N., Morohashi, K., Zhang, W., Gerona-Navarro, G., Hajjar, R.J., Zhou, M.

Assembly

complex of CBP bromodomain with small molucule J28

Entity

1. complex of CBP bromodomain with small molucule J28, entity 1 (polymer, Thiol state: not available), 121 monomers, 14401.40 Da Detail

GSHMRKKIFK PEELRQALMP TLEALYRQDP ESLPFRQPVD PQLLGIPDYF DIVKNPMDLS TIKRKLDTGQ YQEPWQYVDD VWLMFNNAWL YNRKTSRVYK FCSKLAEVFE QEIDPVMQSL G

2. J28 (non-polymer), 335.378 Da

Total weight

14736.778 Da

Max. entity weight

14401.4 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing, torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.2 %, Completeness: 84.1 %, Completeness (bb): 81.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	84.1 % (1280 of 1522)	88.1 % (709 of 805)	76.4 % (451 of 590)	94.5 % (120 of 127)
Backbone	81.3 % (574 of 706)	94.9 % (224 of 236)	67.7 % (243 of 359)	96.4 % (107 of 111)
Sidechain	87.1 % (813 of 933)	84.7 % (482 of 569)	92.0 % (320 of 348)	68.8 % (11 of 16)
Aromatic	67.6 % (100 of 148)	67.6 % (50 of 74)	66.2 % (47 of 71)	100.0 % (3 of 3)
Methyl	97.4 % (113 of 116)	96.6 % (56 of 58)	98.3 % (57 of 58)

1. entity 1

GSHMRKKIFK PEELRQALMP TLEALYRQDP ESLPFRQPVD PQLLGIPDYF DIVKNPMDLS TIKRKLDTGQ YQEPWQYVDD VWLMFNNAWL YNRKTSRVYK FCSKLAEVFE QEIDPVMQSL G

Show sample condition

Sample #1

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

#	Name	Isotope labeling	Concentration
1	entity_1	[U-99% 13C; U-99% 15N]	0.5 mM
2	J28	natural abundance	3.0 mM
3	sodium phosphate	natural abundance	100 mM
4	DTT	[U-100% 2H]	3 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

Sample #2

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

#	Name	Isotope labeling	Concentration
7	entity_1	[U-100% 13C; U-100% 15N]	0.5 mM
8	J28	natural abundance	3.0 mM
9	sodium phosphate	natural abundance	100 mM
10	DTT	[U-100% 2H]	3 mM
11	D2O	natural abundance	100 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type
¹³C	na	na	null	null
¹H	na	na	null	null
¹⁵N	na	na	null	null

Referencing offset: 0.11 ppm, Outliers: 6 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type
¹³C	na	na	null	null
¹H	na	na	null	null
¹⁵N	na	na	null	null

Referencing offset: 0.11 ppm, Outliers: 6 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type
¹³C	na	na	null	null
¹H	na	na	null	null
¹⁵N	na	na	null	null

Referencing offset: 0.09 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2L84, Strand ID: A Detail

Release date

2011-02-08

Citation

A small molecule binding to the coactivator CREB-binding protein blocks apoptosis in cardiomyocytes
Borah, J.C., Mujtaba, S., Karakikes, I., Zeng, L., Muller, M., Patel, J., Moshkina, N., Morohashi, K., Zhang, W., Gerona-Navarro, G., Hajjar, R.J., Zhou, M.
Chem. Biol. (2011), 18, 531-541, PubMed 21513889 , DOI 10.1016/j.chembiol.2010.12.021 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 17393 released on 2011-02-08
Title Solution NMR structures of CBP bromodomain with small molecule of HBS

Related entities 1. complex of CBP bromodomain with small molucule J28, entity 1, : 1 : 5 : 100 : 39 entities Detail

Interaction partners 1. complex of CBP bromodomain with small molucule J28, entity 1, : 32 interactors Detail

More details for 32 interactors identified by 24 citations

Experiments performed 6 experiments Detail

1 3D HNCACB

Instrument

Bruker Avance - 900 MHz

Sample

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

#	Name	Isotope labeling	Concentration
1	entity_1	[U-99% 13C; U-99% 15N]	0.5 mM
2	J28	natural abundance	3.0 mM
3	sodium phosphate	natural abundance	100 mM
4	DTT	[U-100% 2H]	3 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

2 3D HN(CO)CACB

Instrument

Bruker Avance - 900 MHz

Sample

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

#	Name	Isotope labeling	Concentration
1	entity_1	[U-99% 13C; U-99% 15N]	0.5 mM
2	J28	natural abundance	3.0 mM
3	sodium phosphate	natural abundance	100 mM
4	DTT	[U-100% 2H]	3 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

3 3D 1H-15N NOESY

Instrument

Bruker Avance - 900 MHz

Sample

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

#	Name	Isotope labeling	Concentration
1	entity_1	[U-99% 13C; U-99% 15N]	0.5 mM
2	J28	natural abundance	3.0 mM
3	sodium phosphate	natural abundance	100 mM
4	DTT	[U-100% 2H]	3 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

4 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 900 MHz

Sample

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

#	Name	Isotope labeling	Concentration
7	entity_1	[U-100% 13C; U-100% 15N]	0.5 mM
8	J28	natural abundance	3.0 mM
9	sodium phosphate	natural abundance	100 mM
10	DTT	[U-100% 2H]	3 mM
11	D2O	natural abundance	100 mM

5 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 900 MHz

Sample

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

#	Name	Isotope labeling	Concentration
7	entity_1	[U-100% 13C; U-100% 15N]	0.5 mM
8	J28	natural abundance	3.0 mM
9	sodium phosphate	natural abundance	100 mM
10	DTT	[U-100% 2H]	3 mM
11	D2O	natural abundance	100 mM

6 3D 13C-Edited-13C/15N-filtered NOESY

Instrument

Bruker Avance - 900 MHz

Sample

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

#	Name	Isotope labeling	Concentration
7	entity_1	[U-100% 13C; U-100% 15N]	0.5 mM
8	J28	natural abundance	3.0 mM
9	sodium phosphate	natural abundance	100 mM
10	DTT	[U-100% 2H]	3 mM
11	D2O	natural abundance	100 mM

nullKeywords CBP, CREB, apoptosis, ligand, p53

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Found 1 Document (1.185 seconds)

BMRB: 17392

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. complex of CBP bromodomain with small molucule J28, entity 1, : 1 : 5 : 100 : 39 entities Detail

Interaction partners 1. complex of CBP bromodomain with small molucule J28, entity 1, : 32 interactors Detail

Experiments performed 6 experiments Detail

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