6UAN
 
 | | B-Raf:14-3-3 complex | | Descriptor: | 14-3-3 zeta, Serine/threonine-protein kinase B-raf | | Authors: | Kondo, Y, Ognjenovic, J, Banerjee, S, Karandur, D, Merk, A, Kulhanek, K, Wong, K, Roose, J.P, Subramaniam, S, Kuriyan, J. | | Deposit date: | 2019-09-11 | | Release date: | 2019-09-25 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Cryo-EM structure of a dimeric B-Raf:14-3-3 complex reveals asymmetry in the active sites of B-Raf kinases.
Science, 366, 2019
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6SLG
 | | HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364. | | Descriptor: | (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one, 1,2-ETHANEDIOL, ERK-tide, ... | | Authors: | Breed, J, Phillips, C. | | Deposit date: | 2019-08-19 | | Release date: | 2019-11-20 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Discovery of a Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Nonsmall Cell Lung Cancer (NSCLC).
J.Med.Chem., 62, 2019
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6V2W
 | | Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Li, K, Gonzalez Del-Pino, G, Park, E, Eck, M.J. | | Deposit date: | 2019-11-25 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.12 Å) | | Cite: | Allosteric MEK inhibitors act on BRAF/MEK complexes to block MEK activation.
Proc.Natl.Acad.Sci.USA, 118, 2021
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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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6VKV
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6D5Y
 | | Crystal structure of ERK2 G169D mutant | | Descriptor: | Mitogen-activated protein kinase 1 | | Authors: | Yin, J, Jaiswal, B.S, Wang, W. | | Deposit date: | 2018-04-19 | | Release date: | 2019-02-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | ERK Mutations and Amplification Confer Resistance to ERK-Inhibitor Therapy.
Clin. Cancer Res., 24, 2018
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5HD4
 | | Dissecting Therapeutic Resistance to ERK Inhibition Rat Wild Type SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide | | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | Authors: | Jha, S, Morris, E.J, Hruza, A, Mansueto, M.S, Schroeder, G, Arbanas, J, McMasters, D, Restaino, C.R, Dayananth, R, Black, S, Elsen, N.L, Mannarino, A, Cooper, A, Fawell, S, Zawel, L, Jayaraman, L, Samatar, A.A. | | Deposit date: | 2016-01-04 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Dissecting Therapeutic Resistance to ERK Inhibition.
Mol.Cancer Ther., 15, 2016
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6DMG
 | | A multiconformer ligand model of EK6 bound to ERK2 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Hudson, B.M, van Zundert, G.C.P, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2019-04-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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5HGP
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5HGL
 | | Hexameric HIV-1 CA, open conformation | | Descriptor: | CHLORIDE ION, Capsid protein P24, N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHENYL-L-PHENYLALANINAMIDE | | Authors: | Price, A.J, 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 (3.1 Å) | | Cite: | HIV-1 uses dynamic capsid pores to import nucleotides and fuel encapsidated DNA synthesis.
Nature, 536, 2016
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6ES8
 | | HIV capsid hexamer with IP6 ligand | | Descriptor: | Gag protein, INOSITOL HEXAKISPHOSPHATE | | Authors: | James, L.C. | | Deposit date: | 2017-10-19 | | Release date: | 2018-08-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | IP6 is an HIV pocket factor that prevents capsid collapse and promotes DNA synthesis.
Elife, 7, 2018
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5HZE
 | | Mek1 adopts DFG-out conformation when bound to an analog of E6201. | | Descriptor: | (3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION | | Authors: | Larsen, N.A, Bloudoff, K. | | Deposit date: | 2016-02-02 | | Release date: | 2017-05-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Mek1 adopts DFG-out conformation when bound to an analog of E6201.
To Be Published
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6ECN
 | | HIV-1 CA 1/2-hexamer-EE | | Descriptor: | HIV-1 CA | | Authors: | Summers, B.J, Xiong, Y. | | Deposit date: | 2018-08-08 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Modular HIV-1 Capsid Assemblies Reveal Diverse Host-Capsid Recognition Mechanisms.
Cell Host Microbe, 26, 2019
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6CPW
 | | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology | | Descriptor: | (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Hruza, A, Hruza, A. | | Deposit date: | 2018-03-14 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology.
Bioorg. Med. Chem. Lett., 28, 2018
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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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5HD7
 | | Dissecting Therapeutic Resistance to ERK Inhibition Rat Mutant SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide | | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Jha, S, Morris, E.J, Hruza, A, Mansueto, M.S, Schroeder, G, Arbanas, J, McMasters, D, Restaino, C.R, Dayananth, R, Black, S, Elsen, N.L, Mannarino, A, Cooper, A, Fawell, S, Zawel, L, Jayaraman, L, Samatar, A.A. | | Deposit date: | 2016-01-04 | | Release date: | 2016-02-24 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Dissecting Therapeutic Resistance to ERK Inhibition.
Mol.Cancer Ther., 15, 2016
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5HGM
 | | Hexameric HIV-1 CA in complex with dATP | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 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 (2.04 Å) | | Cite: | HIV-1 uses dynamic capsid pores to import nucleotides and fuel encapsidated DNA synthesis.
Nature, 536, 2016
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6EC2
 | | Structure of HIV-1 CA 1/3-hexamer | | Descriptor: | ACETATE ION, Capsid protein p24 | | Authors: | Summers, B.J, Xiong, Y. | | Deposit date: | 2018-08-07 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Modular HIV-1 Capsid Assemblies Reveal Diverse Host-Capsid Recognition Mechanisms.
Cell Host Microbe, 26, 2019
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6ECO
 | | Hexamer-2-Foldon HIV-1 capsid platform | | Descriptor: | HIV-1 capsid platform protein | | Authors: | Summers, B.J, Xiong, Y. | | Deposit date: | 2018-08-08 | | Release date: | 2019-09-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (4.2 Å) | | Cite: | Modular HIV-1 Capsid Assemblies Reveal Diverse Host-Capsid Recognition Mechanisms.
Cell Host Microbe, 26, 2019
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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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6DCG
 | | Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology | | Descriptor: | (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A. | | Deposit date: | 2018-05-06 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology.
ACS Med Chem Lett, 9, 2018
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5IRT
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7W5O
 | | Crystal structure of ERK2 with an allosteric inhibitor | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 13-[4-({Imidazo[1,2-a]pyridin-2-yl}methoxy)phenyl]-4,8-dioxa-12,14,16,18-tetraazatetracyclo[9.7.0.0^{3,9}.0^{12,17}]octadeca-1(11),2,9,15,17-pentaen-15-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Yoshida, M, Kinoshita, T. | | Deposit date: | 2021-11-30 | | Release date: | 2022-02-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Identification of a novel target site for ATP-independent ERK2 inhibitors.
Biochem.Biophys.Res.Commun., 593, 2022
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7XLP
 | | MEK1 bound to DS03090629 | | Descriptor: | (1~{R},3~{S})-3-[[6-[2-chloranyl-4-(4-methylpyrimidin-2-yl)oxy-phenyl]-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexan-1-amine, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Kishikawa, S, Takano, K, Ubukata, O, Hanzawa, H. | | Deposit date: | 2022-04-22 | | Release date: | 2023-03-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of a Novel ATP-Competitive MEK Inhibitor DS03090629 that Overcomes Resistance Conferred by BRAF Overexpression in BRAF-Mutated Melanoma.
Mol.Cancer Ther., 22, 2023
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7XNC
 | | MEK1 bound to DS94070624 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Kishikawa, S, Takano, K, Ubukata, O, Hanzawa, H. | | Deposit date: | 2022-04-28 | | Release date: | 2023-03-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of a Novel ATP-Competitive MEK Inhibitor DS03090629 that Overcomes Resistance Conferred by BRAF Overexpression in BRAF-Mutated Melanoma.
Mol.Cancer Ther., 22, 2023
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