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Complex structure of PCAF bromodomain with small chemical ligand NP2
Authors
Zeng, L., Li, J., Muller, M., Yan, S., Mujtaba, S., Pan, C., Wang, Z., Zhou, M.M.
Assembly
Histone acetylatransferase PCAF
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. CA (non-polymer), 40.078 Da
3. NPP (non-polymer), 395.433 Da
Total weight
14465.551 Da
Max. entity weight
14030.04 Da
Source organism
Homo sapiens
Exptl. method
NMR
Refine. method
DISTANCE GEOMETRY
Data set
assigned_chemical_shifts
Chem. Shift Complete1
Sequence coverage: 97.5 %, Completeness: 79.6 %, Completeness (bb): 81.3 % Detail

Polymer type: polypeptide(L)

Total1H13C15N
All79.6 % (1189 of 1493)83.7 % (660 of 789)72.5 % (419 of 578)87.3 % (110 of 126)
Backbone81.3 % (560 of 689)95.2 % (217 of 228)68.1 % (239 of 351)94.5 % (104 of 110)
Sidechain80.5 % (740 of 919)79.0 % (443 of 561)85.1 % (291 of 342)37.5 % (6 of 16)
Aromatic57.1 % (88 of 154)63.6 % (49 of 77)51.3 % (39 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

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: 12.7 %, Completeness: 43.6 %, Completeness (bb): 44.7 % Detail

Polymer type: polypeptide(L)

Total1H13C15N
All43.6 % (1303 of 2986)46.1 % (727 of 1578)39.0 % (451 of 1156)49.6 % (125 of 252)
Backbone44.7 % (616 of 1378)52.4 % (239 of 456)37.0 % (260 of 702)53.2 % (117 of 220)
Sidechain43.9 % (807 of 1838)43.5 % (488 of 1122)45.5 % (311 of 684)25.0 % (8 of 32)
Aromatic31.8 % (98 of 308)36.4 % (56 of 154)27.6 % (42 of 152) 0.0 % (0 of 2)
Methyl48.9 % (92 of 188)47.9 % (45 of 94)50.0 % (47 of 94)

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

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

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 %

Protein Blocks Logo
Calculated from 1 models in PDB: 1WUM, 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 ,
Entries sharing articles BMRB: 1 entries Detail
  BMRB: 6508 released on 2005-08-18
    Title complex structure of PCAF bromodomain with small chemical ligand NP1
Related entities 1. Histone acetylatransferase PCAF (E.C.2.3.1.48), : 1 : 6 : 17 : 152 entities Detail
Interaction partners 1. Histone acetylatransferase PCAF (E.C.2.3.1.48), : 38 interactors Detail
Experiments performed 4 experiments Detail
Keywords BROMODOMAIN, CHEMICAL LIGAND, HISTONE-ACETYLTRANSFERASE, NMR-STRUCTURE, NP1, NP2