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NMR Structure of the monomeric mutant C-terminal domain of HIV-1 Capsid in complex with stapled peptide Inhibitor
Authors
Bhattacharya, S., Zhang, H., Debnath, A.K., Cowburn, D.
Assembly
HIV-1 Capsid in complex with stapled peptide Inhibitor
Entity
1. Capsid protein p24 (polymer, Thiol state: all free), 105 monomers, 11467.90 Da Detail

MGSSHHHHHH SSGLVPRGSH MTSILDIRQG PKEPFRDYVD RFYKTLRAEQ ASQEVKNAAT ETLLVQNANP DCKTILKALG PAATLEEMMT ACQGVGGPGH KARVL


2. NYAD-13 Peptide Inhibitor (polymer, Thiol state: not present), 14 monomers, 1743.136 Da Detail

ITFXDLLXYY GKKK


Total weight
13211.036 Da
Max. entity weight
11467.9 Da
Source organism
Human immunodeficiency virus 1
Exptl. method
SOLUTION NMR
Refine. method
simulated annealing
Data set
assigned_chemical_shifts
Chem. Shift Complete
Sequence coverage: 89.1 %, Completeness: 79.0 %, Completeness (bb): 81.0 % Detail

Polymer type: polypeptide(L)

Total1H13C15N
All79.0 % (1064 of 1346)84.0 % (586 of 698)73.0 % (382 of 523)76.8 % (96 of 125)
Backbone81.0 % (551 of 680)86.0 % (196 of 228)78.6 % (268 of 341)78.4 % (87 of 111)
Sidechain77.2 % (597 of 773)83.0 % (390 of 470)68.5 % (198 of 289)64.3 % (9 of 14)
Aromatic45.7 % (43 of 94)66.0 % (31 of 47)25.5 % (12 of 47)
Methyl87.5 % (105 of 120)93.3 % (56 of 60)81.7 % (49 of 60)

1. Capsid protein p24

MGSSHHHHHH SSGLVPRGSH MTSILDIRQG PKEPFRDYVD RFYKTLRAEQ ASQEVKNAAT ETLLVQNANP DCKTILKALG PAATLEEMMT ACQGVGGPGH KARVL

2. NYAD-13 Peptide Inhibitor

ITFXDLLXYY GKKK

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0


#NameIsotope labelingTypeConcentration
1Capsid protein p24[U-100% 13C; U-100% 15N]600 uM
2NYAD-13 Peptide Inhibitornatural abundance900 uM
3DTTnatural abundance2 mM
4ammonium acetatenatural abundance100 mM
5H2Onatural abundance90 %
6D2Onatural abundance10 %
Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0


#NameIsotope labelingTypeConcentration
7Capsid protein p24[U-100% 13C; U-100% 15N]600 uM
8NYAD-13 Peptide Inhibitornatural abundance900 uM
9DTTnatural abundance2 mM
10ammonium acetatenatural abundance100 mM
11D2Onatural abundance100 %

Protein Blocks Logo
Calculated from 20 models in PDB: 2L6E, Strand ID: A, B Detail


Release date
2010-12-15
Citation
Solution structure of a hydrocarbon stapled peptide inhibitor in complex with monomeric C-terminal domain of HIV-1 capsid
Bhattacharya, S., Zhang, H., Debnath, A.K., Cowburn, D.
J. Biol. Chem. (2008), 283, 16274-16278, PubMed 18417468 , DOI 10.1074/jbc.C800048200 ,
Related entities 1. Capsid protein p24, : 1 entities Detail
Related entities 2. NYAD-13 Peptide Inhibitor, : 1 entities Detail
Experiments performed 13 experiments Detail
Keywords Protein/stapled peptide complex