8TQP
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![BU of 8tqp by Molmil](/molmil-images/mine/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
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![BU of 8tov by Molmil](/molmil-images/mine/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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5UMO
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![BU of 5umo by Molmil](/molmil-images/mine/5umo) | |
5UPW
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![BU of 5upw by Molmil](/molmil-images/mine/5upw) | |
5WP1
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![BU of 5wp1 by Molmil](/molmil-images/mine/5wp1) | Complex of ERK2 with 5,7-dihydroxychromone | Descriptor: | 5,7-dihydroxy-4H-1-benzopyran-4-one, BENZOIC ACID, Mitogen-activated protein kinase 1, ... | Authors: | Kurinov, I, Malakhova, M. | Deposit date: | 2017-08-03 | Release date: | 2018-08-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Multiple phytochemicals at low doses accumulatively inhibit one key protein in cancers To Be Published
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5V61
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![BU of 5v61 by Molmil](/molmil-images/mine/5v61) | Phospho-ERK2 bound to bivalent inhibitor SBP2 | Descriptor: | 2-oxo-6,9,12,15-tetraoxa-3-azaoctadecan-18-oic acid, 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE, GLYCEROL, ... | Authors: | Lechtenberg, B.C, Riedl, S.J. | Deposit date: | 2017-03-15 | Release date: | 2017-07-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Strategy for the Development of Potent Bivalent ERK Inhibitors. ACS Med Chem Lett, 8, 2017
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5TSX
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![BU of 5tsx by Molmil](/molmil-images/mine/5tsx) | |
5TSV
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![BU of 5tsv by Molmil](/molmil-images/mine/5tsv) | |
5WVC
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![BU of 5wvc by Molmil](/molmil-images/mine/5wvc) | Structure of the CARD-CARD disk | Descriptor: | Apoptotic protease-activating factor 1, Caspase, IODIDE ION | Authors: | Lin, S.C, Lo, Y.C, Su, T.W. | Deposit date: | 2016-12-24 | Release date: | 2017-04-19 | Method: | X-RAY DIFFRACTION (2.993 Å) | Cite: | Structural Insights into DD-Fold Assembly and Caspase-9 Activation by the Apaf-1 Apoptosome. Structure, 25, 2017
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4N0S
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![BU of 4n0s by Molmil](/molmil-images/mine/4n0s) | Complex of ERK2 with caffeic acid | Descriptor: | CAFFEIC ACID, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Kurinov, I, Malakhova, M. | Deposit date: | 2013-10-02 | Release date: | 2014-08-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7992 Å) | Cite: | Caffeic Acid Directly Targets ERK1/2 to Attenuate Solar UV-Induced Skin Carcinogenesis. Cancer Prev Res (Phila), 7, 2014
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4O6E
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![BU of 4o6e by Molmil](/molmil-images/mine/4o6e) | Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine Inhibitors of Erk2 | Descriptor: | Mitogen-activated protein kinase 1, N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide | Authors: | Yin, J, Wang, W. | Deposit date: | 2013-12-20 | Release date: | 2014-05-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine inhibitors of Erk2. Bioorg.Med.Chem.Lett., 24, 2014
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4N4S
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![BU of 4n4s by Molmil](/molmil-images/mine/4n4s) | A Double Mutant Rat Erk2 in Complex With a Pyrazolo[3,4-d]pyrimidine Inhibitor | Descriptor: | 3-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Mitogen-activated protein kinase 1 | Authors: | Hari, S.B, Maly, D.J, Merritt, E.A. | Deposit date: | 2013-10-08 | Release date: | 2014-04-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Conformation-Selective ATP-Competitive Inhibitors Control Regulatory Interactions and Noncatalytic Functions of Mitogen-Activated Protein Kinases. Chem.Biol., 21, 2014
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4NX4
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![BU of 4nx4 by Molmil](/molmil-images/mine/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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4NIF
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![BU of 4nif by Molmil](/molmil-images/mine/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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4QP1
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![BU of 4qp1 by Molmil](/molmil-images/mine/4qp1) | |
4QP9
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![BU of 4qp9 by Molmil](/molmil-images/mine/4qp9) | |
4QNB
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![BU of 4qnb by Molmil](/molmil-images/mine/4qnb) | |
4QP7
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![BU of 4qp7 by Molmil](/molmil-images/mine/4qp7) | |
4QP4
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![BU of 4qp4 by Molmil](/molmil-images/mine/4qp4) | |
4QPA
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![BU of 4qpa by Molmil](/molmil-images/mine/4qpa) | |
4QP3
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![BU of 4qp3 by Molmil](/molmil-images/mine/4qp3) | |
4QP6
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![BU of 4qp6 by Molmil](/molmil-images/mine/4qp6) | |
4QP8
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![BU of 4qp8 by Molmil](/molmil-images/mine/4qp8) | |
4QP2
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![BU of 4qp2 by Molmil](/molmil-images/mine/4qp2) | |
4QYY
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![BU of 4qyy by Molmil](/molmil-images/mine/4qyy) | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State | Descriptor: | (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Deng, Y, Shipps, G.W, Cooper, A, English, J.M, Annis, D.A, Carr, D, Nan, Y, Wang, T, Zhu, Y.H, Chuang, C, Dayananth, P, Hruza, A.W, Xiao, L, Jin, W, Kirschmeier, P, Windsor, W.T, Samatar, A.A. | Deposit date: | 2014-07-26 | Release date: | 2014-11-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase. J.Med.Chem., 57, 2014
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