7YU6
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![BU of 7yu6 by Molmil](/molmil-images/mine/7yu6) | Human Lysophosphatidic Acid Receptor 1-Gi complex bound to ONO-0740556, state2 | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | Authors: | Akasaka, H, Shihoya, W, Nureki, O. | Deposit date: | 2022-08-16 | Release date: | 2022-10-05 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structure of the active G i -coupled human lysophosphatidic acid receptor 1 complexed with a potent agonist. Nat Commun, 13, 2022
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7YU4
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7YU7
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![BU of 7yu7 by Molmil](/molmil-images/mine/7yu7) | Human Lysophosphatidic Acid Receptor 1-Gi complex bound to ONO-0740556, state3 | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | Authors: | Akasaka, H, Shihoya, W, Nureki, O. | Deposit date: | 2022-08-16 | Release date: | 2022-10-05 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structure of the active G i -coupled human lysophosphatidic acid receptor 1 complexed with a potent agonist. Nat Commun, 13, 2022
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7YXA
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![BU of 7yxa by Molmil](/molmil-images/mine/7yxa) | XFEL crystal structure of the human sphingosine 1 phosphate receptor 5 in complex with ONO-5430608 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[6-(2-naphthalen-1-ylethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-3-yl]butanoic acid, ... | Authors: | Lyapina, E, Marin, E, Gusach, A, Orekhov, P, Gerasimov, A, Luginina, A, Vakhrameev, D, Ergasheva, M, Kovaleva, M, Khusainov, G, Khorn, P, Shevtsov, M, Kovalev, K, Okhrimenko, I, Bukhdruker, S, Popov, P, Hu, H, Weierstall, U, Liu, W, Cho, Y, Gushchin, I, Rogachev, A, Bourenkov, G, Park, S, Park, G, Huyn, H.J, Park, J, Gordeliy, V, Borshchevskiy, V, Mishin, A, Cherezov, V. | Deposit date: | 2022-02-15 | Release date: | 2022-08-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for receptor selectivity and inverse agonism in S1P 5 receptors. Nat Commun, 13, 2022
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7ZV2
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![BU of 7zv2 by Molmil](/molmil-images/mine/7zv2) | HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, Methylosome protein 50, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-13 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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6EBW
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![BU of 6ebw by Molmil](/molmil-images/mine/6ebw) | hALK in complex with compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-yl)ethyl)amino)-1-(3-methyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)(morpholin-4-yl)methanone | Descriptor: | ALK tyrosine kinase receptor, [6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone | Authors: | Lane, W, Saikatendu, K. | Deposit date: | 2018-08-07 | Release date: | 2019-05-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.455 Å) | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors. J.Med.Chem., 62, 2019
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7ZVL
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![BU of 7zvl by Molmil](/molmil-images/mine/7zvl) | HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, CHLORIDE ION, GLYCEROL, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-16 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7ZUU
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![BU of 7zuu by Molmil](/molmil-images/mine/7zuu) | HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, Methylosome protein 50, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-13 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7ZUQ
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![BU of 7zuq by Molmil](/molmil-images/mine/7zuq) | HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, Methylosome protein 50, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-13 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7ZUY
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![BU of 7zuy by Molmil](/molmil-images/mine/7zuy) | HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, Methylosome protein 50, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-13 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7ZUP
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![BU of 7zup by Molmil](/molmil-images/mine/7zup) | Human PRMT5:MEP50 structure with Fragment (Example 18) and MTA Bound | Descriptor: | 3-ethylimidazo[4,5-b]pyridin-2-amine, 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-12 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7ZVU
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![BU of 7zvu by Molmil](/molmil-images/mine/7zvu) | HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, Methylosome protein 50, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-17 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7ZOA
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![BU of 7zoa by Molmil](/molmil-images/mine/7zoa) | cryo-EM structure of CGT ABC transporter in presence of CBG substrate | Descriptor: | Beta-(1-->2)glucan export ATP-binding/permease protein NdvA, Cyclooctadecakis-(1-2)-(beta-D-glucopyranose) | Authors: | Jaroslaw, S, Dong, C.N, Frank, L, Na, W, Renato, Z, Seunho, J, Henning, S, Christoph, D. | Deposit date: | 2022-04-24 | Release date: | 2022-12-07 | Last modified: | 2023-03-01 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Mechanism of cyclic beta-glucan export by ABC transporter Cgt of Brucella. Nat.Struct.Mol.Biol., 29, 2022
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7ZO8
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![BU of 7zo8 by Molmil](/molmil-images/mine/7zo8) | cryo-EM structure of CGT ABC transporter in nanodisc apo state | Descriptor: | Beta-(1-->2)glucan export ATP-binding/permease protein NdvA, DIUNDECYL PHOSPHATIDYL CHOLINE | Authors: | Jaroslaw, S, Dong, C.N, Frank, L, Na, W, Renato, Z, Seunho, J, Henning, S, Christoph, D. | Deposit date: | 2022-04-24 | Release date: | 2022-12-07 | Last modified: | 2023-03-01 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Mechanism of cyclic beta-glucan export by ABC transporter Cgt of Brucella. Nat.Struct.Mol.Biol., 29, 2022
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7ZO9
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![BU of 7zo9 by Molmil](/molmil-images/mine/7zo9) | cryo-EM structure of CGT ABC transporter in vanadate trapped state | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Beta-(1-->2)glucan export ATP-binding/permease protein NdvA, VANADATE ION | Authors: | Jaroslaw, S, Dong, C.N, Frank, L, Na, W, Renato, Z, Seunho, J, Henning, S, Christoph, D. | Deposit date: | 2022-04-24 | Release date: | 2022-12-07 | Last modified: | 2023-03-01 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Mechanism of cyclic beta-glucan export by ABC transporter Cgt of Brucella. Nat.Struct.Mol.Biol., 29, 2022
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7ZNU
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![BU of 7znu by Molmil](/molmil-images/mine/7znu) | cryo-EM structure of CGT ABC transporter in detergent micelle | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Beta-(1-->2)glucan export ATP-binding/permease protein NdvA, VANADATE ION | Authors: | Jaroslaw, S, Dong, C.N, Frank, L, Na, W, Renato, Z, Seunho, J, Henning, S, Christoph, D. | Deposit date: | 2022-04-22 | Release date: | 2022-12-07 | Last modified: | 2023-03-01 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Mechanism of cyclic beta-glucan export by ABC transporter Cgt of Brucella. Nat.Struct.Mol.Biol., 29, 2022
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8A1R
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![BU of 8a1r by Molmil](/molmil-images/mine/8a1r) | cryo-EM structure of thioredoxin glutathione reductase in complex with a non-competitive inhibitor | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-[3-[[[(1~{R},2~{R},3~{R},5~{S})-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]indol-1-yl]oxane-3,4,5-triol, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | Authors: | Ardini, M, Angelucci, F, Fata, F, Gabriele, F, Effantin, G, Ling, W, Williams, D.L, Petukhova, V.Z, Petukhov, P.A. | Deposit date: | 2022-06-01 | Release date: | 2023-06-14 | Last modified: | 2023-07-05 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Non-covalent inhibitors of thioredoxin glutathione reductase with schistosomicidal activity in vivo. Nat Commun, 14, 2023
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7QVZ
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![BU of 7qvz by Molmil](/molmil-images/mine/7qvz) | ARUK3001043_Notum | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Zhao, Y, Hillier, J, Willis, N.J, Mahy, W, Fish, P, Jones, E.Y. | Deposit date: | 2022-01-24 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structure Activity Analysis of Notum Fragment Screen Hits with Development To Be Published
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8AQF
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![BU of 8aqf by Molmil](/molmil-images/mine/8aqf) | CRYSTAL STRUCTURE OF HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND LEI-515 | Descriptor: | 1-[(~{R})-[2-chloranyl-4-[(2~{S},3~{S})-4-(3-chlorophenyl)-2,3-dimethyl-piperazin-1-yl]carbonyl-phenyl]sulfinyl]-3,3-bis(fluoranyl)pentan-2-one, Monoglyceride lipase | Authors: | Jiang, M, Huizenga, M, Wirt, J, Paloczi, J, Amedi, A, van der Berg, R, Benz, J, Collin, L, Deng, H, Driever, W, Florea, B, Grether, U, Janssen, A, Heitman, L, Lam, T.W, Mohr, F, Pavlovic, A, Ruf, I, Rutjes, H, Stevens, F, van der Vliet, D, van der Wel, T, Wittwer, M, Boeckel, C, Pacher, P, Hohmann, A, van der Stelt, M. | Deposit date: | 2022-08-12 | Release date: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of a peripheral restricted, reversible monoacylglycerol lipase inhibitor that reduces liver injury and chemotherapy-induced neuropathy To Be Published
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8AYT
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![BU of 8ayt by Molmil](/molmil-images/mine/8ayt) | Crystal structure of SUDV VP40 W95A mutant | Descriptor: | Matrix protein VP40 | Authors: | Werner, A.-D, Steinchen, W, Werel, L, Kowalski, K, Essen, L.-O, Becker, S. | Deposit date: | 2022-09-03 | Release date: | 2023-09-13 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of SUDV VP40 W95A mutant To Be Published
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8AYU
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![BU of 8ayu by Molmil](/molmil-images/mine/8ayu) | Crystal structure of SUDV VP40 L117A mutant | Descriptor: | Matrix protein VP40 | Authors: | Werner, A.-D, Steinchen, W, Werel, L, Kowalski, K, Essen, L.-O, Becker, S. | Deposit date: | 2022-09-03 | Release date: | 2023-09-13 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of SUDV VP40 L117A mutant To Be Published
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7RT1
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![BU of 7rt1 by Molmil](/molmil-images/mine/7rt1) | Crystal Structure of KRAS G12D with compound 15 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | Descriptor: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | Deposit date: | 2021-08-12 | Release date: | 2021-12-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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7RT5
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![BU of 7rt5 by Molmil](/molmil-images/mine/7rt5) | Crystal structure of KRAS G12D with compound 36 (4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine) bound | Descriptor: | 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | Deposit date: | 2021-08-12 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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7RT2
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![BU of 7rt2 by Molmil](/molmil-images/mine/7rt2) | Crystal Structure of KRAS G12D with compound 25 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | Descriptor: | 1,2-ETHANEDIOL, 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GLYCEROL, ... | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | Deposit date: | 2021-08-12 | Release date: | 2021-12-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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7RT4
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![BU of 7rt4 by Molmil](/molmil-images/mine/7rt4) | KRAS G12D in complex with Compound 5B (7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine) | Descriptor: | 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | Deposit date: | 2021-08-12 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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