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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5CAL
 | | EGFR kinase domain mutant "TMLR" with compound 24 | | Descriptor: | 2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide, Epidermal growth factor receptor | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5C8N
 | | EGFR kinase domain mutant "TMLR" with compound 23 | | Descriptor: | Epidermal growth factor receptor, N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-25 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5C8K
 | | EGFR kinase domain mutant "TMLR" with compound 1 | | Descriptor: | 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-25 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAP
 | | EGFR kinase domain mutant "TMLR" with compound 30 | | Descriptor: | 2-methyl-N-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAO
 | | EGFR kinase domain mutant "TMLR" with compound 29 | | Descriptor: | Epidermal growth factor receptor, N~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAN
 | | EGFR kinase domain mutant "TMLR" with compound 27 | | Descriptor: | (3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAV
 | | EGFR kinase domain with compound 41a | | Descriptor: | (1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-30 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5C8M
 | | EGFR kinase domain mutant "TMLR" with compound 17 | | Descriptor: | 2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-25 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAU
 | | EGFR kinase domain mutant "TMLR" with compound 41b | | Descriptor: | (1R)-1-{6-({2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAQ
 | | EGFR kinase domain mutant "TMLR" with compound 33 | | Descriptor: | Epidermal growth factor receptor, N-[2-[(3R,4S)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAS
 | | EGFR kinase domain mutant "TMLR" with compound 41a | | Descriptor: | (1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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6Y93
 | | Crystal structure of the DNA-binding domain of the Nucleoid Occlusion Factor (Noc) complexed to the Noc-binding site (NBS) | | Descriptor: | Noc Binding Site (NBS), Nucleoid occlusion protein | | Authors: | Jalal, A.S.B, Tran, N.T, Stevenson, C.E.M, Chan, E, Lo, R, Tan, X, Noy, A, Lawson, D.M, Le, T.B.K. | | Deposit date: | 2020-03-06 | | Release date: | 2020-08-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Diversification of DNA-Binding Specificity by Permissive and Specificity-Switching Mutations in the ParB/Noc Protein Family.
Cell Rep, 32, 2020
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5HCY
 | | EGFR kinase domain mutant "TMLR" with 3-carboxamide azaindole compound 13 | | Descriptor: | 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-~{N}-(oxan-4-yl)-1-propan-2-yl-pyrrolo[3,2-c]pyridine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2016-01-04 | | Release date: | 2016-09-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
J.Med.Chem., 59, 2016
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5HCX
 | | EGFR kinase domain mutant "TMLR" with azabenzimidazole compound 7 | | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2016-01-04 | | Release date: | 2016-09-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
J.Med.Chem., 59, 2016
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5HCZ
 | | EGFR kinase domain mutant "TMLR" with 3-azetidinyl azaindazole compound 21 | | Descriptor: | 2-[1-[1-[(2~{S})-butan-2-yl]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]azetidin-3-yl]propan-2-ol, Epidermal growth factor receptor, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2016-01-04 | | Release date: | 2016-09-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
J.Med.Chem., 59, 2016
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6ITY
 | | CTX-M-64 sulbactam complex | | Descriptor: | ACRYLIC ACID, Beta-lactamase, TRANS-ENAMINE INTERMEDIATE OF SULBACTAM | | Authors: | Cheng, Q, Chen, S. | | Deposit date: | 2018-11-26 | | Release date: | 2019-10-30 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Structural Insight into the Mechanism of Inhibitor Resistance in CTX-M-199, a CTX-M-64 Variant Carrying the S130T Substitution.
Acs Infect Dis., 6, 2020
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6J2B
 | | CTX-M-64 beta-lactamase S130T sulbactam complex | | Descriptor: | Beta-lactamase, GLYCEROL, TRANS-ENAMINE INTERMEDIATE OF SULBACTAM | | Authors: | Cheng, Q, Chen, S. | | Deposit date: | 2018-12-31 | | Release date: | 2019-10-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Structural Insight into the Mechanism of Inhibitor Resistance in CTX-M-199, a CTX-M-64 Variant Carrying the S130T Substitution.
Acs Infect Dis., 6, 2020
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6J2O
 | | Crystal structure of CTX-M-64 clavulanic acid complex | | Descriptor: | (2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal, Beta-lactamase | | Authors: | Cheng, Q, Chen, S. | | Deposit date: | 2019-01-02 | | Release date: | 2019-10-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Insight into the Mechanism of Inhibitor Resistance in CTX-M-199, a CTX-M-64 Variant Carrying the S130T Substitution.
Acs Infect Dis., 6, 2020
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6J25
 | | CTX-M-64 beta-lactamase mutant-S130T | | Descriptor: | Beta-lactamase | | Authors: | Cheng, Q, Chen, S. | | Deposit date: | 2018-12-30 | | Release date: | 2019-10-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structural Insight into the Mechanism of Inhibitor Resistance in CTX-M-199, a CTX-M-64 Variant Carrying the S130T Substitution.
Acs Infect Dis., 6, 2020
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6J2K
 | | CTX-M-64 beta-lactamase S130T clavulanic acid complex | | Descriptor: | (2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal, Beta-lactamase | | Authors: | Cheng, Q, Chen, S. | | Deposit date: | 2019-01-01 | | Release date: | 2019-10-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Structural Insight into the Mechanism of Inhibitor Resistance in CTX-M-199, a CTX-M-64 Variant Carrying the S130T Substitution.
Acs Infect Dis., 6, 2020
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5ZB7
 | | CTX-M-64 apoenzyme | | Descriptor: | Beta-lactamase | | Authors: | Cheng, Q, Chen, S. | | Deposit date: | 2018-02-10 | | Release date: | 2019-02-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structural Insight into the Mechanism of Inhibitor Resistance in CTX-M-199, a CTX-M-64 Variant Carrying the S130T Substitution.
Acs Infect Dis., 6, 2020
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7RP3
 | | Crystal structure of GNE-1952 alkylated KRAS G12C in complex with 2H11 CLAMP | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GLYCEROL, ... | | Authors: | Oh, A, Tam, C, Wang, W. | | Deposit date: | 2021-08-03 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors.
Nat.Biotechnol., 40, 2022
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7RP2
 | | Crystal structure of Kas G12C in complex with 2H11 CLAMP | | Descriptor: | 1,2-ETHANEDIOL, CACODYLATE ION, GTPase KRas, ... | | Authors: | Oh, A, Tam, C, Wang, W. | | Deposit date: | 2021-08-03 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors.
Nat.Biotechnol., 40, 2022
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