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BMRB: 6508


6508
1WUG
complex structure of PCAF bromodomain with small chemical ligand NP1
Authors
Zeng, L., Li, J., Muller, M., Yan, S., Mujtaba, S., Pan, C., Wang, Z., Zhou, M.M.
Assembly
Histone acetylatransferase PCAF (E.C.2.3.1.48)
Entity
1. Histone acetylatransferase PCAF (E.C.2.3.1.48) (polymer, Thiol state: not reported), 118 monomers, 14030.04 Da Detail

GSHMSKEPRD PDQLYSTLKS ILQQVKSHQS AWPFMEPVKR TEAPGYYEVI RFPMDLKTMS ERLKNRYYVS KKLFMADLQR VFTNCKEYNP PESEYYKCAN ILEKFFFSKI KEAGLIDK


2. CALCIUM (II) ION (non-polymer), 1 monomers, na Da
3. NP1 (non-polymer), 209.245 Da
Total weight
14239.285 Da
Max. entity weight
14030.04 Da
Source organism
Homo sapiens
Exptl. method
NMR
Refine. method
DISTANCE GEOMETRY, SIMULATED ANNEALING
Data set
assigned_chemical_shifts
Chem. Shift Complete1
Sequence coverage: 96.6 %, Completeness: 80.8 %, Completeness (bb): 81.1 % Detail
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Polymer type: polypeptide(L)

Total1H13C15N
All80.8 % (1201 of 1487)84.2 % (664 of 789)74.2 % (429 of 578)90.0 % (108 of 120)
Backbone81.1 % (561 of 692)93.1 % (215 of 231)69.2 % (243 of 351)93.6 % (103 of 110)
Sidechain82.6 % (752 of 910)80.5 % (449 of 558)87.1 % (298 of 342)50.0 % (5 of 10)
Aromatic61.7 % (95 of 154)67.5 % (52 of 77)56.6 % (43 of 76) 0.0 % (0 of 1)
Methyl97.9 % (92 of 94)95.7 % (45 of 47)100.0 % (47 of 47)

1. Histone acetylatransferase PCAF (E.C.2.3.1.48)

GSHMSKEPRD PDQLYSTLKS ILQQVKSHQS AWPFMEPVKR TEAPGYYEVI RFPMDLKTMS ERLKNRYYVS KKLFMADLQR VFTNCKEYNP PESEYYKCAN ILEKFFFSKI KEAGLIDK

Show sample condition
Sample

Temperature 303 K, pH 6.5


#NameIsotope labelingTypeConcentration
1Histone acetylatransferase PCAF (E.C.2.3.1.48)0.5 mM
2phosphate buffer100 mM
3DTT5 mM
4D2O10 %

Chem. Shift Complete2
Sequence coverage: 16.9 %, Completeness: 45.2 %, Completeness (bb): 47.3 % Detail
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Polymer type: polypeptide(L)

Total1H13C15N
All45.2 % (1344 of 2974)46.2 % (729 of 1578)42.3 % (489 of 1156)52.5 % (126 of 240)
Backbone47.3 % (655 of 1384)52.8 % (244 of 462)41.5 % (291 of 702)54.5 % (120 of 220)
Sidechain44.9 % (817 of 1820)43.5 % (485 of 1116)47.7 % (326 of 684)30.0 % (6 of 20)
Aromatic30.8 % (95 of 308)33.8 % (52 of 154)28.3 % (43 of 152) 0.0 % (0 of 2)
Methyl55.3 % (104 of 188)55.3 % (52 of 94)55.3 % (52 of 94)

1. Histone acetylatransferase PCAF (E.C.2.3.1.48)

GSHMSKEPRD PDQLYSTLKS ILQQVKSHQS AWPFMEPVKR TEAPGYYEVI RFPMDLKTMS ERLKNRYYVS KKLFMADLQR VFTNCKEYNP PESEYYKCAN ILEKFFFSKI KEAGLIDK

Show sample condition
Sample

Temperature 303 K, pH 6.5


#NameIsotope labelingTypeConcentration
1Histone acetylatransferase PCAF (E.C.2.3.1.48)0.5 mM
2phosphate buffer100 mM
3DTT5 mM
4D2O10 %

LACS Plot; CA
Referencing offset: -0.36 ppm, Outliers: 1 Detail
LACS Plot; CB
Referencing offset: -0.36 ppm, Outliers: 1 Detail
LACS Plot; HA
Referencing offset: 0.04 ppm, Outliers: 2 Detail
Protein Blocks Logo
Calculated from 1 models in PDB: 1WUG, Strand ID: A Detail

Release date
2005-08-18
Citation
Selective small molecules blocking HIV-1 Tat and coactivator PCAF association
Zeng, L., Li, J., Muller, M., Yan, S., Mujtaba, S., Pan, C., Wang, Z., Zhou, M.M.
J. Am. Chem. Soc. (2005), 127, 2376-2377, PubMed 15724976 , DOI 10.1021/ja044885g ,
Related entities 1. Histone acetylatransferase PCAF (E.C.2.3.1.48), : 1 : 6 : 18 : 222 entities Detail
More details for 247 related entities
Interaction partners 1. Histone acetylatransferase PCAF (E.C.2.3.1.48), : 36 interactors Detail
More details for 36 interactors identified by 26 citations
Experiments performed 3 experiments Detail
nullKeywords BROMODOMAIN, CHEMICAL LIGAND, HISTONE-ACETYLTRANSFERASE, NMR-STRUCTURE