7RWH
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![BU of 7rwh by Molmil](/molmil-images/mine/7rwh) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-41998 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-ol, CHLORIDE ION, ... | Authors: | Jin, L, Padyana, A.K. | Deposit date: | 2021-08-19 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads. J.Med.Chem., 65, 2022
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7RW7
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![BU of 7rw7 by Molmil](/molmil-images/mine/7rw7) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Compound 9 | Descriptor: | (3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1H-pyrazol-5-yl)methyl]-5,6-dihydro-7H-spiro[pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Jin, L, Padyana, A.K. | Deposit date: | 2021-08-19 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads. J.Med.Chem., 65, 2022
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8CZ9
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![BU of 8cz9 by Molmil](/molmil-images/mine/8cz9) | |
7KCF
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![BU of 7kcf by Molmil](/molmil-images/mine/7kcf) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-24512 | Descriptor: | 1,2-ETHANEDIOL, 6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one, GLYCEROL, ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-10-05 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion. J.Med.Chem., 64, 2021
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7KDB
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![BU of 7kdb by Molmil](/molmil-images/mine/7kdb) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 35 | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-10-08 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion. J.Med.Chem., 64, 2021
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7KDA
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![BU of 7kda by Molmil](/molmil-images/mine/7kda) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 34 | Descriptor: | 2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-10-08 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion. J.Med.Chem., 64, 2021
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7KCC
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![BU of 7kcc by Molmil](/molmil-images/mine/7kcc) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AG-270 | Descriptor: | 1,2-ETHANEDIOL, 3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, CHLORIDE ION, ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-10-05 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion. J.Med.Chem., 64, 2021
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7KCE
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![BU of 7kce by Molmil](/molmil-images/mine/7kce) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 2 | Descriptor: | 5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one, CHLORIDE ION, S-ADENOSYLMETHIONINE, ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-10-05 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion. J.Med.Chem., 64, 2021
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3UOV
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![BU of 3uov by Molmil](/molmil-images/mine/3uov) | Crystal Structure of OTEMO (FAD bound form 1) | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, OTEMO | Authors: | Shi, R, Matte, A, Cygler, M, Lau, P. | Deposit date: | 2011-11-17 | Release date: | 2012-02-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.045 Å) | Cite: | Cloning, Baeyer-Villiger biooxidations, and structures of the camphor pathway 2-oxo-{Delta}(3)-4,5,5-trimethylcyclopentenylacetyl-coenzyme A monooxygenase of Pseudomonas putida ATCC 17453. Appl.Environ.Microbiol., 78, 2012
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3UP5
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![BU of 3up5 by Molmil](/molmil-images/mine/3up5) | Crystal Structure of OTEMO complex with FAD and NADP (form 4) | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, OTEMO | Authors: | Shi, R, Matte, A, Cygler, M, Lau, P. | Deposit date: | 2011-11-17 | Release date: | 2012-02-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.453 Å) | Cite: | Cloning, Baeyer-Villiger biooxidations, and structures of the camphor pathway 2-oxo-{Delta}(3)-4,5,5-trimethylcyclopentenylacetyl-coenzyme A monooxygenase of Pseudomonas putida ATCC 17453. Appl.Environ.Microbiol., 78, 2012
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3UP4
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![BU of 3up4 by Molmil](/molmil-images/mine/3up4) | Crystal Structure of OTEMO complex with FAD and NADP (form 3) | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, OTEMO | Authors: | Shi, R, Matte, A, Cygler, M, Lau, P. | Deposit date: | 2011-11-17 | Release date: | 2012-02-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.804 Å) | Cite: | Cloning, Baeyer-Villiger biooxidations, and structures of the camphor pathway 2-oxo-{Delta}(3)-4,5,5-trimethylcyclopentenylacetyl-coenzyme A monooxygenase of Pseudomonas putida ATCC 17453. Appl.Environ.Microbiol., 78, 2012
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3UOY
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![BU of 3uoy by Molmil](/molmil-images/mine/3uoy) | Crystal Structure of OTEMO complex with FAD and NADP (form 1) | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, OTEMO, ... | Authors: | Shi, R, Matte, A, Cygler, M, Lau, P. | Deposit date: | 2011-11-17 | Release date: | 2012-02-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Cloning, Baeyer-Villiger biooxidations, and structures of the camphor pathway 2-oxo-{Delta}(3)-4,5,5-trimethylcyclopentenylacetyl-coenzyme A monooxygenase of Pseudomonas putida ATCC 17453. Appl.Environ.Microbiol., 78, 2012
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3UOZ
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![BU of 3uoz by Molmil](/molmil-images/mine/3uoz) | Crystal Structure of OTEMO complex with FAD and NADP (form 2) | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, OTEMO | Authors: | Shi, R, Matte, A, Cygler, M, Lau, P. | Deposit date: | 2011-11-17 | Release date: | 2012-02-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.407 Å) | Cite: | Cloning, Baeyer-Villiger biooxidations, and structures of the camphor pathway 2-oxo-{Delta}(3)-4,5,5-trimethylcyclopentenylacetyl-coenzyme A monooxygenase of Pseudomonas putida ATCC 17453. Appl.Environ.Microbiol., 78, 2012
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3UOX
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![BU of 3uox by Molmil](/molmil-images/mine/3uox) | Crystal Structure of OTEMO (FAD bound form 2) | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, OTEMO | Authors: | Shi, R, Matte, A, Cygler, M, Lau, P. | Deposit date: | 2011-11-17 | Release date: | 2012-02-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.956 Å) | Cite: | Cloning, Baeyer-Villiger biooxidations, and structures of the camphor pathway 2-oxo-{Delta}(3)-4,5,5-trimethylcyclopentenylacetyl-coenzyme A monooxygenase of Pseudomonas putida ATCC 17453. Appl.Environ.Microbiol., 78, 2012
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4UG1
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![BU of 4ug1 by Molmil](/molmil-images/mine/4ug1) | GpsB N-terminal domain | Descriptor: | CELL CYCLE PROTEIN GPSB, IMIDAZOLE, NICKEL (II) ION | Authors: | Rismondo, J, Cleverley, R.M, Lane, H.V, Grohennig, S, Steglich, A, Muller, L, Krishna Mannala, G, Hain, T, Lewis, R.J, Halbedel, S. | Deposit date: | 2015-03-20 | Release date: | 2015-11-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure of the Bacterial Cell Division Determinant Gpsb and its Interaction with Penicillin Binding Proteins. Mol.Microbiol., 99, 2016
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4UG3
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![BU of 4ug3 by Molmil](/molmil-images/mine/4ug3) | B. subtilis GpsB N-terminal Domain | Descriptor: | CELL CYCLE PROTEIN GPSB | Authors: | Rismondo, J, Cleverley, R.M, Lane, H.V, Grohennig, S, Steglich, A, Moller, L, Krishna Mannala, G, Hain, T, Lewis, R.J, Halbedel, S. | Deposit date: | 2015-03-21 | Release date: | 2015-11-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of the Bacterial Cell Division Determinant Gpsb and its Interaction with Penicillin Binding Proteins. Mol.Microbiol., 99, 2016
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5AN5
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![BU of 5an5 by Molmil](/molmil-images/mine/5an5) | B. subtilis GpsB C-terminal Domain | Descriptor: | CELL CYCLE PROTEIN GPSB, GLYCEROL | Authors: | Rismondo, J, Cleverley, R.M, Lane, H.V, Grohennig, S, Steglich, A, Moller, L, Krishna Mannala, G, Hain, T, Lewis, R.J, Halbedel, S. | Deposit date: | 2015-09-04 | Release date: | 2015-11-25 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure of the Bacterial Cell Division Determinant Gpsb and its Interaction with Penicillin Binding Proteins. Mol.Microbiol., 99, 2016
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6XOG
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![BU of 6xog by Molmil](/molmil-images/mine/6xog) | Structure of SUMO1-ML786519 adduct bound to SAE | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | Authors: | Sintchak, M, Lane, W, Bump, N. | Deposit date: | 2020-07-07 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
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6XOH
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![BU of 6xoh by Molmil](/molmil-images/mine/6xoh) | Structure of SUMO1-ML00789344 adduct bound to SAE | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | Authors: | Sintchak, M, Lane, W, Bump, N. | Deposit date: | 2020-07-07 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.226 Å) | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
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6XOI
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![BU of 6xoi by Molmil](/molmil-images/mine/6xoi) | Structure of SUMO1-ML00752641 adduct bound to SAE | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | Authors: | Sintchak, M, Lane, W, Bump, N. | Deposit date: | 2020-07-07 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
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6TPR
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![BU of 6tpr by Molmil](/molmil-images/mine/6tpr) | PqsR (MvfR) bound to inhibitory compound 40 | Descriptor: | 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-~{N}-(4-pyridin-2-yloxyphenyl)ethanamide, Transcriptional regulator MvfR | Authors: | Richardson, W.K, Emsley, J. | Deposit date: | 2019-12-14 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Hit Identification of New Potent PqsR Antagonists as Inhibitors of Quorum Sensing in Planktonic and Biofilm GrownPseudomonas aeruginosa. Front Chem, 8, 2020
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