4DGE
| TRIMCyp cyclophilin domain from Macaca mulatta: H70C mutant, HIV-1 CA(O-loop) complex | Descriptor: | TRIMCyp, capsid protein | Authors: | Caines, M.E.C, Bichel, K, Price, A.J, McEwan, W.A, James, L.C. | Deposit date: | 2012-01-25 | Release date: | 2012-02-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Diverse HIV viruses are targeted by a conformationally dynamic antiviral. Nat.Struct.Mol.Biol., 19, 2012
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4DGA
| TRIMCyp cyclophilin domain from Macaca mulatta: HIV-1 CA(O-loop) complex | Descriptor: | TRIMCyp, capsid protein | Authors: | Caines, M.E.C, Bichel, K, Price, A.J, McEwan, W.A, James, L.C. | Deposit date: | 2012-01-25 | Release date: | 2012-02-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Diverse HIV viruses are targeted by a conformationally dynamic antiviral. Nat.Struct.Mol.Biol., 19, 2012
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4ARK
| CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MAP KINASE KINASE 1 (MEK1) IN COMPLEX WITH A SMALL MOLECULE INHIBITOR AND ADP | Descriptor: | 2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide, ADENOSINE-5'-DIPHOSPHATE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, ... | Authors: | Hartung, I.V, Hitchcock, M, Puehler, F, Neuhaus, R, Scholz, A, Hammer, S, Petersen, K, Siemeister, G, Brittain, D, Hillig, R.C. | Deposit date: | 2012-04-24 | Release date: | 2013-03-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Optimization of Allosteric Mek Inhibitors - Part 1: Venturing Into Unexplored Sar Territories Bioorg.Med.Chem.Lett., 23, 2013
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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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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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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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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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3ZM4
| Crystal structure of MEK1 in complex with fragment 1 | Descriptor: | 7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-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: | 2013-02-05 | Release date: | 2013-05-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.37 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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3ZLY
| Crystal structure of MEK1 in complex with fragment 8 | Descriptor: | 3-AMINO-1H-INDAZOLE-4-CARBONITRILE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, SODIUM ION | 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 (2.11 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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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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3ZLS
| Crystal structure of MEK1 in complex with fragment 6 | Descriptor: | 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, SODIUM ION | 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 (2.5 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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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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3WI6
| Crystal structure of MAPKAP Kinase-2 (MK2) in complex with non-selective inhibitor | Descriptor: | MAP kinase-activated protein kinase 2, N-[(3S)-piperidin-3-yl]-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-5-amine | Authors: | Fujino, A, Fukushima, K, Kubota, T, Matsumoto, Y, Takimoto-Kamimura, M. | Deposit date: | 2013-09-06 | Release date: | 2013-12-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Structure of the beta-form of human MK2 in complex with the non-selective kinase inhibitor TEI-L03090 Acta Crystallogr.,Sect.F, 69, 2013
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3W8Q
| Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER | Authors: | Nakae, S, Kitamura, M, Shirai, T, Tada, T. | Deposit date: | 2013-03-20 | Release date: | 2014-03-26 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of mitogen-activated protein kinase kinase 1 in the DFG-out conformation. Acta Crystallogr.,Sect.F, 77, 2021
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3W55
| The structure of ERK2 in complex with FR148083 | Descriptor: | (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, Mitogen-activated protein kinase 1 | Authors: | Ohori, M, Kinoshita, T. | Deposit date: | 2013-01-21 | Release date: | 2013-02-06 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Role of a cysteine residue in the active site of ERK and the MAPKK family Biochem.Biophys.Res.Commun., 353, 2007
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3VVH
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3V6S
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3V6R
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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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3V01
| Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions. | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | 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 (2.705 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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3UVR
| Human p38 MAP Kinase in Complex with KM064 | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Richters, A, Mayer-Wrangowski, S.C, Gruetter, C, Rauh, D. | Deposit date: | 2011-11-30 | Release date: | 2012-12-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: |
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3UVQ
| Human p38 MAP Kinase in Complex with a Dibenzosuberone Derivative | Descriptor: | Mitogen-activated protein kinase 14, N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide, octyl beta-D-glucopyranoside | Authors: | Mayer-Wrangowski, S.C, Richters, A, Gruetter, C, Rauh, D. | Deposit date: | 2011-11-30 | Release date: | 2012-12-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Dibenzosuberones as p38 mitogen-activated protein kinase inhibitors with low ATP competitiveness and outstanding whole blood activity. J.Med.Chem., 56, 2013
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3UVP
| Human p38 MAP Kinase in Complex with a Benzamide Substituted Benzosuberone | Descriptor: | Mitogen-activated protein kinase 14, N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}benzamide, octyl beta-D-glucopyranoside | Authors: | Mayer-Wrangowski, S.C, Richters, A, Gruetter, C, Rauh, D. | Deposit date: | 2011-11-30 | Release date: | 2012-11-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Targeting the Hinge Glycine Flip and the Activation Loop: Novel Approach to Potent p38 alpha Inhibitors. J.Med.Chem., 55, 2012
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3U8W
| Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Triazolopyridazinone inhibitor | Descriptor: | 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide, Mitogen-activated protein kinase 14 | Authors: | Mohr, C, Jordan, S. | Deposit date: | 2011-10-17 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Identification of triazolopyridazinones as potent p38alpha inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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