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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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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6MO5
| Co-Crystal structure of P. aeruginosa LpxC-50228 complex | Descriptor: | MAGNESIUM ION, N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase | Authors: | Stein, A.J, Holt, M.C, Assar, Z, Cohen, F, Andrews, L, Cirz, R. | Deposit date: | 2018-10-04 | Release date: | 2019-07-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.851 Å) | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety. Chemmedchem, 14, 2019
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6MO4
| Co-Crystal structure of P. aeruginosa LpxC-50067 complex | Descriptor: | MAGNESIUM ION, N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase | Authors: | Stein, A.J, Assar, Z, Holt, M.C, Cohen, F, Andrews, L, Cirz, R. | Deposit date: | 2018-10-04 | Release date: | 2019-07-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.844 Å) | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety. Chemmedchem, 14, 2019
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6MOD
| Co-Crystal structure of P. aeruginosa LpxC-50432 complex | Descriptor: | GLYCEROL, MAGNESIUM ION, N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, ... | Authors: | Stein, A.J, Holt, M.C, Assar, Z, Cohen, F, Andrews, L, Cirz, R. | Deposit date: | 2018-10-04 | Release date: | 2019-07-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety. Chemmedchem, 14, 2019
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6MOO
| Co-Crystal structure of P. aeruginosa LpxC-achn975 complex | Descriptor: | N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta -1,3-diynyl]benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Stein, A.J, Assar, Z, Holt, M.C, Cohen, F, Andrews, L, Cirz, R. | Deposit date: | 2018-10-04 | Release date: | 2019-07-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety. Chemmedchem, 14, 2019
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4U7Z
| Mitogen-Activated Protein Kinase Kinase (MEK1) bound to G805 | Descriptor: | 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Robarge, K.D, Ultsch, M.H, Wiesmann, C. | Deposit date: | 2014-07-31 | Release date: | 2014-09-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.805 Å) | Cite: | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479. Bioorg.Med.Chem.Lett., 24, 2014
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4U80
| MEK 1 kinase bound to G799 | Descriptor: | 3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Ultsch, M.H, Robarge, K.D, Weismann, C. | Deposit date: | 2014-07-31 | Release date: | 2014-09-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479. Bioorg.Med.Chem.Lett., 24, 2014
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4U81
| MEK1 Kinase bound to small molecule inhibitor G659 | Descriptor: | 8-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-7-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Robarge, K.D, Ultsch, M.H, Weismann, C. | Deposit date: | 2014-07-31 | Release date: | 2014-09-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.701 Å) | Cite: | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479. Bioorg.Med.Chem.Lett., 24, 2014
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4QO8
| Lactate Dehydrogenase A in complex with substituted 3-Hydroxy-2-mercaptocyclohex-2-enone compound 104 | Descriptor: | (5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2014-06-19 | Release date: | 2014-07-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Identification of substituted 3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase. Bioorg.Med.Chem.Lett., 24, 2014
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4QO7
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4R68
| Lactate Dehydrogenase in complex with inhibitor compound 31 | Descriptor: | (1S)-1-phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl)acetate, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2014-08-22 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.112 Å) | Cite: | Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase. Bioorg.Med.Chem.Lett., 25, 2014
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4R69
| Lactate Dehydrogenase in complex with inhibitor compound 13 | Descriptor: | (5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2014-08-22 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase. Bioorg.Med.Chem.Lett., 25, 2014
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4O0Y
| Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors | Descriptor: | 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol, Serine/threonine-protein kinase PAK 4 | Authors: | Rouge, L, Tam, C, Wang, W. | Deposit date: | 2013-12-14 | Release date: | 2014-02-12 | Last modified: | 2014-02-26 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors. J.Med.Chem., 57, 2014
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4O0T
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4O0R
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4O0V
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4O0X
| Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors | Descriptor: | 1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol, Serine/threonine-protein kinase PAK 4 | Authors: | Rouge, L, Tam, C, Wang, W. | Deposit date: | 2013-12-14 | Release date: | 2014-02-12 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.483 Å) | Cite: | Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors. J.Med.Chem., 57, 2014
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