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BMRB: 17393

2L85

Solution NMR structures of CBP bromodomain with small molecule of HBS

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

CBP bromodomain with small molecule of HBS

Entity

1. CBP bromodomain with small molecule of HBS, entity 1 (polymer), 121 monomers, 14401.40 Da Detail

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

2. L85 (non-polymer), 278.284 Da

Total weight

14679.685 Da

Max. entity weight

14401.4 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.5 %, Completeness: 83.6 %, Completeness (bb): 81.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.6 % (1273 of 1522)	88.1 % (709 of 805)	75.3 % (444 of 590)	94.5 % (120 of 127)
Backbone	81.9 % (578 of 706)	96.2 % (227 of 236)	68.0 % (244 of 359)	96.4 % (107 of 111)
Sidechain	86.7 % (809 of 933)	84.7 % (482 of 569)	90.2 % (314 of 348)	81.3 % (13 of 16)
Aromatic	66.2 % (98 of 148)	67.6 % (50 of 74)	63.4 % (45 of 71)	100.0 % (3 of 3)
Methyl	100.0 % (116 of 116)	100.0 % (58 of 58)	100.0 % (58 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	CBP bromodomain	[U-100% 13C; U-100% 15N]	0.5 mM
2	(E)-4-((4-hydroxyphenyl)diazenyl)benzenesulfonic acid	natural abundance	3 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	CBP bromodomain	[U-100% 13C; U-100% 15N]	0.5 mM
8	(E)-4-((4-hydroxyphenyl)diazenyl)benzenesulfonic acid	natural abundance	3 mM
9	sodium phosphate	natural abundance	100 mM
10	DTT	[U-100% 2H]	3 mM
11	D2O	natural abundance	100 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	methyl carbons	40.0 ppm	internal	direct	1.0
¹H	water	protons	4.75 ppm	internal	direct	1.0
¹⁵N	water	nitrogen	118.0 ppm	internal	direct	1.0

Referencing offset: 0.14 ppm, Outliers: 6 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	methyl carbons	40.0 ppm	internal	direct	1.0
¹H	water	protons	4.75 ppm	internal	direct	1.0
¹⁵N	water	nitrogen	118.0 ppm	internal	direct	1.0

Referencing offset: 0.14 ppm, Outliers: 6 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	methyl carbons	40.0 ppm	internal	direct	1.0
¹H	water	protons	4.75 ppm	internal	direct	1.0
¹⁵N	water	nitrogen	118.0 ppm	internal	direct	1.0

Referencing offset: 0.08 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2L85, 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: 17392 released on 2011-02-08
Title NMR Solution structures of CBP bromodomain with small molucule J28

Related entities 1. CBP bromodomain with small molecule of HBS, entity 1, : 1 : 5 : 100 : 39 entities Detail

Interaction partners 1. CBP bromodomain with small molecule of HBS, entity 1, : 32 interactors Detail

More details for 32 interactors identified by 24 citations