3V01
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![BU of 3v01 by Molmil](/molmil-images/mine/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
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![BU of 3v04 by Molmil](/molmil-images/mine/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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8P06
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![BU of 8p06 by Molmil](/molmil-images/mine/8p06) | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((2-(4H-1,2,4-triazol-4-yl)pyridin-4-yl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | Descriptor: | 7-(cyclopropylamino)-5-[[2-(1,2,4-triazol-4-yl)pyridin-4-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile, CSNK2A1 protein, SULFATE ION | Authors: | Kraemer, A, Ong, H.W, Yang, X, Brown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-05-09 | Release date: | 2023-06-21 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((2-(4H-1,2,4-triazol-4-yl)pyridin-4-yl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile To Be Published
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8P07
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![BU of 8p07 by Molmil](/molmil-images/mine/8p07) | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((3-(4H-1,2,4-triazol-4-yl)phenyl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | Descriptor: | 1,2-ETHANEDIOL, 7-(cyclopropylamino)-5-[[3-(1,2,4-triazol-4-yl)phenyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, ... | Authors: | Kraemer, A, Ong, H.W, Yang, X, Bown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-05-09 | Release date: | 2023-05-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((3-(4H-1,2,4-triazol-4-yl)phenyl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile To Be Published
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5AGD
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![BU of 5agd by Molmil](/molmil-images/mine/5agd) | An inactive (D125N) variant of the catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with alpha-1,6-mannopentaose | Descriptor: | ALPHA-1,6-MANNANASE, alpha-D-mannopyranose, alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose | Authors: | Thompson, A.J, Speciale, G, Iglesias-Fernandez, J, Hakki, Z, Belz, T, Cartmell, A, Spears, R.J, Chandler, E, Temple, M.J, Stepper, J, Gilbert, H.J, Rovira, C, Williams, S.J, Davies, G.J. | Deposit date: | 2015-01-29 | Release date: | 2015-03-25 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Evidence for a Boat Conformation at the Transition State of Gh76 Alpha-1,6-Mannanases- Key Enzymes in Bacterial and Fungal Mannoprotein Metabolism Angew.Chem.Int.Ed.Engl., 54, 2015
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6Y93
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![BU of 6y93 by Molmil](/molmil-images/mine/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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5C8N
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![BU of 5c8n by Molmil](/molmil-images/mine/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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5CAN
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![BU of 5can by Molmil](/molmil-images/mine/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
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![BU of 5cav by Molmil](/molmil-images/mine/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
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![BU of 5c8m by Molmil](/molmil-images/mine/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
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![BU of 5cau by Molmil](/molmil-images/mine/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
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![BU of 5caq by Molmil](/molmil-images/mine/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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5CAL
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![BU of 5cal by Molmil](/molmil-images/mine/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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5CAS
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![BU of 5cas by Molmil](/molmil-images/mine/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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5CAP
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![BU of 5cap by Molmil](/molmil-images/mine/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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5C8K
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![BU of 5c8k by Molmil](/molmil-images/mine/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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5CAO
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![BU of 5cao by Molmil](/molmil-images/mine/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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7MDP
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![BU of 7mdp by Molmil](/molmil-images/mine/7mdp) | KRas G12C in complex with G-2897 | Descriptor: | 1,2-ETHANEDIOL, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 4-(trifluoromethyl)-1,3-benzothiazol-2-amine, ... | Authors: | Oh, A, Frank, Y, Wang, W. | Deposit date: | 2021-04-05 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors. Nat.Biotechnol., 40, 2022
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7RP3
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![BU of 7rp3 by Molmil](/molmil-images/mine/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
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![BU of 7rp2 by Molmil](/molmil-images/mine/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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7RP4
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![BU of 7rp4 by Molmil](/molmil-images/mine/7rp4) | Crystal structure of KRAS G12C in complex with GNE-1952 | Descriptor: | 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | 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 (2.15 Å) | Cite: | Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors. Nat.Biotechnol., 40, 2022
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5HCX
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![BU of 5hcx by Molmil](/molmil-images/mine/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
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![BU of 5hcz by Molmil](/molmil-images/mine/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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5HCY
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![BU of 5hcy by Molmil](/molmil-images/mine/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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5ZB7
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![BU of 5zb7 by Molmil](/molmil-images/mine/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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