8QUK
 
 | | Hexameric HIV-1 CA in complex with DDD00100439 | | Descriptor: | (phenylmethyl) 3-oxidanylidenepiperazine-1-carboxylate, 1,2-ETHANEDIOL, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
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8QUH
 | | Hexameric HIV-1 CA in complex with DDD00057456 | | Descriptor: | 4-methylquinolin-2-ol, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
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8FIU
 | | Potent long-acting inhibitors targeting HIV-1 capsid based on a versatile quinazolin-4-one scaffold | | Descriptor: | 1,2-ETHANEDIOL, HIV-1 capsid, N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | | Authors: | Nolte, R.T. | | Deposit date: | 2022-12-16 | | Release date: | 2023-02-15 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Potent Long-Acting Inhibitors Targeting the HIV-1 Capsid Based on a Versatile Quinazolin-4-one Scaffold.
J.Med.Chem., 66, 2023
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8QUB
 | | Hexameric HIV-1 CA in complex with DDD00074110 | | Descriptor: | (1~{S})-1-phenyl-2,4-dihydro-1~{H}-isoquinolin-3-one, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
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8QUJ
 | | Hexameric HIV-1 CA in complex with DDD00100452 | | Descriptor: | 1,2-ETHANEDIOL, 3-(phenylmethyl)-1~{H}-imidazol-2-one, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
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8QUL
 | | Hexameric HIV-1 CA in complex with DDD00100555 | | Descriptor: | 3-(BENZYLOXY)PYRIDIN-2-AMINE, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
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8QUI
 | | Hexameric HIV-1 CA in complex with DDD00024969 | | Descriptor: | Spacer peptide 1, ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
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5JPA
 | | Hexameric HIV-1 CA H12Y mutant | | Descriptor: | Capsid Protein P24 | | Authors: | Jacques, D.A, James, L.C. | | Deposit date: | 2016-05-03 | | Release date: | 2016-08-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | HIV-1 uses dynamic capsid pores to import nucleotides and fuel encapsidated DNA synthesis.
Nature, 536, 2016
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8QV9
 | | Hexameric HIV-1 CA in complex with DDD01829021 | | Descriptor: | 1,2-ETHANEDIOL, 7-bromanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-17 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
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4U0C
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8QUY
 | | Hexameric HIV-1 CA in complex with DDD01728501 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-methylphenyl)methyl]-1~{H}-quinoxaline-2,3-dione, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-17 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
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5TSX
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5HGN
 | | Hexameric HIV-1 CA, apo form | | Descriptor: | Capsid protein P24 | | Authors: | Jacques, D.A, Price, A.J, James, D.A. | | Deposit date: | 2016-01-08 | | Release date: | 2016-08-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | HIV-1 uses dynamic capsid pores to import nucleotides and fuel encapsidated DNA synthesis.
Nature, 536, 2016
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6R8C
 | | HIV capsid hexamer with IP5 ligand | | Descriptor: | Gag polyprotein, MYO-INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE | | Authors: | James, L.C. | | Deposit date: | 2019-04-01 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | HIV hexamer
to be published
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5HGP
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4XRQ
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2X2D
 | | acetyl-CypA:HIV-1 N-term capsid domain complex | | Descriptor: | CAPSID PROTEIN P24, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A | | Authors: | Lammers, M, Neumann, H, Chin, J.W, James, L.C. | | Deposit date: | 2010-01-12 | | Release date: | 2010-03-23 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Acetylation Regulates Cyclophilin a Catalysis, Immunosuppression and HIV Isomerisation
Nat.Chem.Biol., 6, 2010
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7RMM
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6BHS
 | | HIV-1 CA hexamer in complex with IP6, hexagonal crystal form | | Descriptor: | Capsid protein p24, INOSITOL HEXAKISPHOSPHATE | | Authors: | Zadrozny, K, Wagner, J.M, Ganser-Pornillos, B.K, Pornillos, O. | | Deposit date: | 2017-10-31 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | Inositol phosphates are assembly co-factors for HIV-1.
Nature, 560, 2018
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5HGO
 | | Hexameric HIV-1 CA R18G mutant | | Descriptor: | Capsid protein P24 | | Authors: | Jacques, D.A, James, L.C. | | Deposit date: | 2016-01-08 | | Release date: | 2016-08-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | HIV-1 uses dynamic capsid pores to import nucleotides and fuel encapsidated DNA synthesis.
Nature, 536, 2016
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6ERM
 | | HIV Hexamer with ligand | | Descriptor: | 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE, Gag polyprotein | | Authors: | James, L.C. | | Deposit date: | 2017-10-18 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | HIV hexamer
To Be Published
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6H09
 | | HIV capsid hexamer with IP6 ligand | | Descriptor: | Gag polyprotein, INOSITOL HEXAKISPHOSPHATE | | Authors: | James, L.C. | | Deposit date: | 2018-07-06 | | Release date: | 2018-08-15 | | Last modified: | 2020-10-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | IP6 is an HIV pocket factor that prevents capsid collapse and promotes DNA synthesis.
Elife, 7, 2018
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8QVA
 | | Hexameric HIV-1 CA in complex with DDD01829894 | | Descriptor: | 1,2-ETHANEDIOL, 7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-17 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
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6V2F
 | | Crystal structure of the HIV capsid hexamer bound to the small molecule long-acting inhibitor, GS-6207 | | Descriptor: | HIV-1 capsid, N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | | Authors: | Appleby, T.C, Link, J.O, Yant, S.R, Villasenor, A.G, Somoza, J.R, Hu, E.Y, Schroeder, S.D, Cihlar, T. | | Deposit date: | 2019-11-22 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Clinical targeting of HIV capsid protein with a long-acting small molecule.
Nature, 584, 2020
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6B2K
 | | E45A/R132T mutant of HIV-1 capsid protein | | Descriptor: | CHLORIDE ION, HIV-1 capsid protein, IODIDE ION | | Authors: | Gres, A.T, Kirby, K.A, Sarafianos, S.G. | | Deposit date: | 2017-09-20 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Multidisciplinary studies with mutated HIV-1 capsid proteins reveal structural mechanisms of lattice stabilization.
Nat Commun, 14, 2023
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