8CL4
 
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3ZLW
 | | Crystal structure of MEK1 in complex with fragment 3 | | Descriptor: | (1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 MAPK/ERK KINASE 1, MEK 1, ... | | Authors: | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | | Deposit date: | 2013-02-04 | | Release date: | 2013-05-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1.
Bioorg.Med.Chem.Lett., 23, 2013
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3ZLX
 | | Crystal structure of MEK1 in complex with fragment 18 | | Descriptor: | 7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 | | Authors: | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | | Deposit date: | 2013-02-04 | | Release date: | 2013-05-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1.
Bioorg.Med.Chem.Lett., 23, 2013
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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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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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3V04
 | | Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions. | | Descriptor: | 4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Heald, R, Jackson, P, Savy, P, Jones, M, Gancia, E, Burton, B, Newman, R, Boggs, J, Chan, E, Chan, J, Choo, E, Merchant, M, Ultsch, M, Wiesmann, C, Belvin, M, Price, S. | | Deposit date: | 2011-12-07 | | Release date: | 2012-05-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Novel Allosteric Mitogen-Activated Protein Kinase Kinase (MEK) 1,2 Inhibitors Possessing Bidentate Ser212 Interactions.
J.Med.Chem., 55, 2012
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4AN2
 | | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | | Descriptor: | DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | Authors: | Rice, K.D, Aay, N, Anand, N.K, Blazey, C.M, Bowles, O.J, Bussenius, J, Costanzo, S, Curtis, J.K, Defina, S.C, Dubenko, L, Engst, S, Joshi, A.A, Kennedy, A.R, Kim, A.I, Koltun, E.S, Lougheed, J.C, Manalo, J.C.L, Martini, J.F, Nuss, J.M, Peto, C.J, Tsang, T.H, Yu, P, Johnston, S. | | Deposit date: | 2012-03-14 | | Release date: | 2012-12-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973)
Acs Med.Chem.Lett., 3, 2012
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5V60
 | | Phospho-ERK2 bound to AMP-PCP | | Descriptor: | GLYCEROL, MAGNESIUM ION, Mitogen-activated protein kinase 1, ... | | 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 (2.18 Å) | | Cite: | Structure-Guided Strategy for the Development of Potent Bivalent ERK Inhibitors.
ACS Med Chem Lett, 8, 2017
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4ANB
 | | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | | Descriptor: | DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | Authors: | Rice, K.D, Aay, N, Anand, N.K, Blazey, C.M, Bowles, O.J, Bussenius, J, Costanzo, S, Curtis, J.K, Defina, S.C, Dubenko, L, Engst, S, Joshi, A.A, Kennedy, A.R, Kim, A.I, Koltun, E.S, Lougheed, J.C, Manalo, J.C.L, Martini, J.F, Nuss, J.M, Peto, C.J, Tsang, T.H, Yu, P, Johnston, S. | | Deposit date: | 2012-03-16 | | Release date: | 2012-12-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973)
Acs Med.Chem.Lett., 3, 2012
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4AN3
 | | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, MAGNESIUM ION, ... | | Authors: | Rice, K.D, Aay, N, Anand, N.K, Blazey, C.M, Bowles, O.J, Bussenius, J, Costanzo, S, Curtis, J.K, Defina, S.C, Dubenko, L, Engst, S, Joshi, A.A, Kennedy, A.R, Kim, A.I, Koltun, E.S, Lougheed, J.C, Manalo, J.C.L, Martini, J.F, Nuss, J.M, Peto, C.J, Tsang, T.H, Yu, P, Johnston, S. | | Deposit date: | 2012-03-15 | | Release date: | 2012-12-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973)
Acs Med.Chem.Lett., 3, 2012
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3WIG
 | | Human MEK1 kinase in complex with CH5126766 and MgAMP-PNP | | Descriptor: | CHLORIDE ION, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | Authors: | Lukacs, C.M, Janson, C, Schuck, V. | | Deposit date: | 2013-09-12 | | Release date: | 2014-06-04 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Disruption of CRAF-Mediated MEK Activation Is Required for Effective MEK Inhibition in KRAS Mutant Tumors
Cancer Cell, 25, 2014
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5U6I
 | | Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity | | Descriptor: | 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Scott, J.D, DeMong, D.E, Fell, M.J, Mirescu, C, Basu, K, Greshock, T.J, Morrow, J.A, Xiao, L, Hruza, A, Harris, J, Tiscia, H.E, Chang, R.K, Embrey, M.W, McCauley, J.A, Li, W, Lin, S, Liu, H, Dai, X, Baptista, M, Agnihotri, G, Columbus, J, Mei, H, Poirier, M, Zhou, X, Lin, Y, Yin, Z, Sanders, J.M, Drolet, R.E, Kern, J.T, Kennedy, M.E, Parker, E.M, Stamford, A.W, Nargund, R, Miller, M.W. | | Deposit date: | 2016-12-08 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity.
J. Med. Chem., 60, 2017
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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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5UMO
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5UPW
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4AN9
 | | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | | Descriptor: | DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | Authors: | Rice, K.D, Aay, N, Anand, N.K, Blazey, C.M, Bowles, O.J, Bussenius, J, Costanzo, S, Curtis, J.K, Defina, S.C, Dubenko, L, Engst, S, Joshi, A.A, Kennedy, A.R, Kim, A.I, Koltun, E.S, Lougheed, J.C, Manalo, J.C.L, Martini, J.F, Nuss, J.M, Peto, C.J, Tsang, T.H, Yu, P, Johnston, S. | | Deposit date: | 2012-03-16 | | Release date: | 2012-12-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973)
Acs Med.Chem.Lett., 3, 2012
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5V62
 | | Phospho-ERK2 bound to bivalent inhibitor SBP3 | | Descriptor: | 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE, GLYCEROL, Mitogen-activated protein kinase 1, ... | | Authors: | Lechtenberg, B.C, Riedl, S.J. | | Deposit date: | 2017-03-15 | | Release date: | 2017-07-26 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Guided Strategy for the Development of Potent Bivalent ERK Inhibitors.
ACS Med Chem Lett, 8, 2017
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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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3O71
 | | Crystal structure of ERK2/DCC peptide complex | | Descriptor: | Mitogen-activated protein kinase 1, Peptide of Deleted in Colorectal Cancer, THIOCYANATE ION | | Authors: | Ma, W.F, Shang, Y, Wei, Z.Y, Wen, W.Y, Wang, W.N, Zhang, M.J. | | Deposit date: | 2010-07-30 | | Release date: | 2011-06-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Phosphorylation of DCC by ERK2 is facilitated by direct docking of the receptor P1 domain to the kinase
Structure, 18, 2010
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3MBL
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3M93
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7URT
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3MGE
 | | X-ray Structure of Hexameric HIV-1 CA | | Descriptor: | 1,2-ETHANEDIOL, Capsid protein p24 | | Authors: | Pornillos, O. | | Deposit date: | 2010-04-05 | | Release date: | 2010-07-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Disulfide Bond Stabilization of the Hexameric Capsomer of Human Immunodeficiency Virus.
J.Mol.Biol., 401, 2010
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7URN
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7UGB
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