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: | 2024-04-17 | 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, 2024
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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: | 2024-04-17 | 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, 2024
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8QUW
| Hexameric HIV-1 CA in complex with DDD01044153 | Descriptor: | (4~{R})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{H}-quinolin-2-one, 1,2-ETHANEDIOL, Spacer peptide 1 | Authors: | Petit, A.P, Fyfe, P.K. | Deposit date: | 2023-10-17 | Release date: | 2024-03-27 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments. Chemmedchem, 2024
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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: | 2024-04-17 | 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, 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: | 2024-04-17 | 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, 2024
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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: | 2024-04-17 | 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, 2024
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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: | 2024-04-17 | 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, 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: | 2024-04-17 | 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, 2024
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8QV4
| Hexameric HIV-1 CA in complex with DDD01728503 | Descriptor: | 1,2-ETHANEDIOL, Spacer peptide 1, ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate | Authors: | Petit, A.P, Fyfe, P.K. | Deposit date: | 2023-10-17 | Release date: | 2024-03-27 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments. Chemmedchem, 2024
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8QUX
| Hexameric HIV-1 CA in complex with DDD00100333 | Descriptor: | 1,2-ETHANEDIOL, 4-benzyl-3,4-dihydroquinoxalin-2(1H)-one, Spacer peptide 1 | Authors: | Petit, A.P, Fyfe, P.K. | Deposit date: | 2023-10-17 | Release date: | 2024-03-27 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments. Chemmedchem, 2024
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8QV1
| Hexameric HIV-1 CA in complex with DDD01728505 | Descriptor: | Spacer peptide 1, methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate | Authors: | Petit, A.P, Fyfe, P.K. | Deposit date: | 2023-10-17 | Release date: | 2024-03-27 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments. Chemmedchem, 2024
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8TQP
| HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor | Descriptor: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide, Gag polyprotein | Authors: | Goldstone, D.C, Barnett, M.J, Taka, J.R.H. | Deposit date: | 2023-08-08 | Release date: | 2023-12-20 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators. J.Med.Chem., 66, 2023
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8TOV
| HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor | Descriptor: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide, Matrix protein p17 | Authors: | Goldstone, D.C, Barnett, M.J, Taka, J.R.H. | Deposit date: | 2023-08-04 | Release date: | 2023-12-20 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators. J.Med.Chem., 66, 2023
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8U8J
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8U8K
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8TY6
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6OMT
| HIV-1 capsid hexamer R18D mutant | Descriptor: | Capsid protein | Authors: | Huang, P, Summers, B.J, Xiong, Y. | Deposit date: | 2019-04-19 | Release date: | 2019-08-21 | Last modified: | 2019-11-27 | Method: | X-RAY DIFFRACTION (2.052 Å) | Cite: | FEZ1 Is Recruited to a Conserved Cofactor Site on Capsid to Promote HIV-1 Trafficking. Cell Rep, 28, 2019
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6OPK
| Phosphorylated ERK2 with Vertex-11e | Descriptor: | 4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide, Mitogen-activated protein kinase 1 | Authors: | Vigers, G.P, Rudolph, J. | Deposit date: | 2019-04-25 | Release date: | 2019-07-31 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2. Proc.Natl.Acad.Sci.USA, 116, 2019
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6OTS
| Rat ERK2 E320K | Descriptor: | Mitogen-activated protein kinase 1 | Authors: | Taylor, C.A, Cormier, K.W, Juang, Y.-C, Goldsmith, E.J, Cobb, M.H. | Deposit date: | 2019-05-03 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Functional divergence caused by mutations in an energetic hotspot in ERK2. Proc.Natl.Acad.Sci.USA, 116, 2019
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4NIF
| Heterodimeric structure of ERK2 and RSK1 | Descriptor: | Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Ribosomal protein S6 kinase alpha-1, ... | Authors: | Gogl, G, Remenyi, A. | Deposit date: | 2013-11-06 | Release date: | 2014-11-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural assembly of the signaling competent ERK2-RSK1 heterodimeric protein kinase complex Proc.Natl.Acad.Sci.USA, 112, 2015
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4NX4
| Re-refinement of CAP-1 HIV-CA complex | Descriptor: | 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea, CHLORIDE ION, Gag-Pol polyprotein, ... | Authors: | Lang, P.T, Holton, J.M, Fraser, J.S, Alber, T. | Deposit date: | 2013-12-08 | Release date: | 2014-02-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Protein structural ensembles are revealed by redefining X-ray electron density noise. Proc.Natl.Acad.Sci.USA, 111, 2014
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6PP9
| Crystal structure of BRAF:MEK1 complex | Descriptor: | 5-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide, CHLORIDE ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Li, K, Gonzalez Del-Pino, G, Park, E, Eck, M.J. | Deposit date: | 2019-07-05 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Architecture of autoinhibited and active BRAF-MEK1-14-3-3 complexes. Nature, 575, 2019
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6Q0K
| Structure of a MAPK pathway complex | Descriptor: | 14-3-3 protein zeta/delta, Serine/threonine-protein kinase B-raf | Authors: | Park, E, Rawson, S, Jeon, H, Eck, M.J. | Deposit date: | 2019-08-01 | Release date: | 2019-10-09 | Last modified: | 2020-04-22 | Method: | ELECTRON MICROSCOPY (6.8 Å) | Cite: | Architecture of autoinhibited and active BRAF-MEK1-14-3-3 complexes. Nature, 575, 2019
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6Q7K
| ERK2 mini-fragment binding | Descriptor: | 1H-imidazol-2-amine, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-13 | Release date: | 2019-03-27 | Last modified: | 2019-05-22 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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6QA3
| ERK2 mini-fragment binding | Descriptor: | Mitogen-activated protein kinase 1, PYRAZOLE, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-18 | Release date: | 2019-06-26 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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