BMRB: 34409

Structure of HIV-1 CAcSP1NC mutant(W41A,M42A) interacting with maturation inhibitor EP39

Authors

Chen, X., Coric, P., Larue, V., Nonin-Lecomte, S., Bouaziz, S., Structural Genomics Consortium (SGC), S.

Assembly

Gag polyprotein

Entity

1. Gag polyprotein, entity 1 (polymer, Thiol state: free and other bound), 157 monomers, 17416.90 Da Detail

MYSPTSILDI RQGPKEPFRD YVDRFYKTLR AEQASQEVKN AATETLLVQN ANPDCKTILK ALGPGATLEE MMTACQGVGG PGHKARVLAE AMSQVTNPAT IMIQKGNFRN QRKTVKCFNC GKEGHIAKNC RAPRKKGCWK CGKEGHQMKD CTERQAN

2. Gag polyprotein, entity ZN (non-polymer), 65.409 × 2 Da

Total weight

17547.719 Da

Max. entity weight

17416.9 Da

Entity Connection

na 8 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	na	sing	1:CYS117:SG	2:ZN1:ZN
2	na	sing	1:CYS120:SG	2:ZN1:ZN
3	na	sing	1:HIS125:ND1	2:ZN1:ZN
4	na	sing	1:CYS130:SG	2:ZN1:ZN
5	na	sing	1:CYS138:SG	2:ZN1:ZN
6	na	sing	1:CYS141:SG	2:ZN1:ZN
7	na	sing	1:HIS146:ND1	2:ZN1:ZN
8	na	sing	1:CYS151:SG	2:ZN1:ZN

Source organism

Human immunodeficiency virus 1

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 97.5 %, Completeness: 85.4 %, Completeness (bb): 97.2 % Detail

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Polymer type: polypeptide(L)

	Total	1H	15N
All	85.4 % (963 of 1128)	84.2 % (807 of 959)	92.3 % (156 of 169)
Backbone	97.2 % (455 of 468)	97.2 % (310 of 319)	97.3 % (145 of 149)
Sidechain	77.0 % (508 of 660)	77.7 % (497 of 640)	55.0 % (11 of 20)
Aromatic	57.8 % (26 of 45)	56.8 % (25 of 44)	100.0 % (1 of 1)
Methyl	98.5 % (67 of 68)	98.5 % (67 of 68)

1. entity 1

MYSPTSILDI RQGPKEPFRD YVDRFYKTLR AEQASQEVKN AATETLLVQN ANPDCKTILK ALGPGATLEE MMTACQGVGG PGHKARVLAE AMSQVTNPAT IMIQKGNFRN QRKTVKCFNC GKEGHIAKNC RAPRKKGCWK CGKEGHQMKD CTERQAN

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.5, Details 300 uM [U-15N] HIV-1 CAcSP1NC, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HIV-1 CAcSP1NC	[U-15N]		300 uM

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Protein Blocks Logo

Calculated from 10 models in PDB: 6RWG, Strand ID: A Detail

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Release date

2019-10-22

Citation

The HIV-1 maturation inhibitor, EP39, interferes with the dynamic helix-coil equilibrium of the CA-SP1 junction of Gag
Chen, X., Coric, P., Larue, V., Turcaud, S., Wang, X., Nonin-Lecomte, S., Bouaziz, S.
Eur. J. Med. Chem. (2020), 204, 112634-112634, PubMed 32717487 , DOI 10.1016/j.ejmech.2020.112634 , Abstract

Related entities 1. Gag polyprotein, entity 1, : 1 : 1 : 2 : 104 entities Detail

Interaction partners 1. Gag polyprotein, entity 1, : 3 interactors Detail

Experiments performed 4 experiments Detail

Chemical shift validation 4 contents Detail