3KBS
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3KBV
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3KBM
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3KBW
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3KBN
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2PKY
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![BU of 2pky by Molmil](/molmil-images/mine/2pky) | The Effect of Deuteration on Protein Structure A High Resolution Comparison of Hydrogenous and Perdeuterated Haloalkane Dehalogenase | Descriptor: | Haloalkane dehalogenase | Authors: | Liu, X, Hanson, L, Langan, P, Viola, R.E. | Deposit date: | 2007-04-18 | Release date: | 2007-09-04 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The effect of deuteration on protein structure: a high-resolution comparison of hydrogenous and perdeuterated haloalkane dehalogenase. Acta Crystallogr.,Sect.D, 63, 2007
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7O70
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![BU of 7o70 by Molmil](/molmil-images/mine/7o70) | KRasG12C ligand complex | Descriptor: | 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2, CALCIUM ION, GTPase KRas, ... | Authors: | Phillips, C. | Deposit date: | 2021-04-12 | Release date: | 2022-04-20 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C . J.Med.Chem., 65, 2022
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7O83
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![BU of 7o83 by Molmil](/molmil-images/mine/7o83) | KRasG12C ligand complex | Descriptor: | 1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C, Breed, J. | Deposit date: | 2021-04-14 | Release date: | 2022-04-20 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C . J.Med.Chem., 65, 2022
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7OO7
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![BU of 7oo7 by Molmil](/molmil-images/mine/7oo7) | KRasG12C ligand complex | Descriptor: | 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one, CALCIUM ION, GTPase KRas, ... | Authors: | Phillips, C. | Deposit date: | 2021-05-26 | Release date: | 2022-04-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C . J.Med.Chem., 65, 2022
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2YXP
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![BU of 2yxp by Molmil](/molmil-images/mine/2yxp) | The Effect of Deuteration on Protein Structure A High Resolution Comparison of Hydrogenous and Perdeuterated Haloalkane Dehalogenase | Descriptor: | Haloalkane dehalogenase | Authors: | Liu, X, Hanson, L, Langan, P, Viola, R.E. | Deposit date: | 2007-04-27 | Release date: | 2007-09-04 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | The effect of deuteration on protein structure: a high-resolution comparison of hydrogenous and perdeuterated haloalkane dehalogenase. Acta Crystallogr.,Sect.D, 63, 2007
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6USZ
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![BU of 6usz by Molmil](/molmil-images/mine/6usz) | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Vigers, G.P, Smith, D.J. | Deposit date: | 2019-10-28 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer. J.Med.Chem., 63, 2020
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6USX
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![BU of 6usx by Molmil](/molmil-images/mine/6usx) | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | Descriptor: | 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Vigers, G.P, Smith, D.J. | Deposit date: | 2019-10-28 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer. J.Med.Chem., 63, 2020
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6UT0
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![BU of 6ut0 by Molmil](/molmil-images/mine/6ut0) | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Vigers, G.P, Smith, D.J. | Deposit date: | 2019-10-29 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer. J.Med.Chem., 63, 2020
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6T5B
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![BU of 6t5b by Molmil](/molmil-images/mine/6t5b) | KRasG12C ligand complex | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-15 | Release date: | 2020-02-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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6T5U
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![BU of 6t5u by Molmil](/molmil-images/mine/6t5u) | KRasG12C ligand complex | Descriptor: | 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-17 | Release date: | 2020-02-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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6T5V
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![BU of 6t5v by Molmil](/molmil-images/mine/6t5v) | KRasG12C ligand complex | Descriptor: | 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-17 | Release date: | 2020-02-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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6SLG
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![BU of 6slg by Molmil](/molmil-images/mine/6slg) | HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364. | Descriptor: | (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one, 1,2-ETHANEDIOL, ERK-tide, ... | Authors: | Breed, J, Phillips, C. | Deposit date: | 2019-08-19 | Release date: | 2019-11-20 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of a Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Nonsmall Cell Lung Cancer (NSCLC). J.Med.Chem., 62, 2019
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3QYS
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3QZA
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3CWH
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![BU of 3cwh by Molmil](/molmil-images/mine/3cwh) | D-xylose Isomerase in complex with linear product, per-deuterated xylulose | Descriptor: | D-XYLULOSE, HYDROXIDE ION, MAGNESIUM ION, ... | Authors: | Kovalevsky, A.Y, Langan, P, Glusker, J.P. | Deposit date: | 2008-04-21 | Release date: | 2008-08-05 | Last modified: | 2023-08-30 | Method: | NEUTRON DIFFRACTION (2.2 Å) | Cite: | Hydrogen location in stages of an enzyme-catalyzed reaction: time-of-flight neutron structure of D-xylose isomerase with bound D-xylulose Biochemistry, 47, 2008
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8U7X
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8U7W
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4DUO
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![BU of 4duo by Molmil](/molmil-images/mine/4duo) | Room-temperature X-ray structure of D-Xylose Isomerase in complex with 2Mg2+ ions and xylitol at pH 7.7 | Descriptor: | MAGNESIUM ION, Xylitol, Xylose isomerase | Authors: | Kovalevsky, A.Y, Hanson, L, Langan, P. | Deposit date: | 2012-02-22 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibition of D-xylose isomerase by polyols: atomic details by joint X-ray/neutron crystallography. Acta Crystallogr.,Sect.D, 68, 2012
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4DVO
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![BU of 4dvo by Molmil](/molmil-images/mine/4dvo) | Room-temperature joint X-ray/neutron structure of D-xylose isomerase in complex with 2Ni2+ and per-deuterated D-sorbitol at pH 5.9 | Descriptor: | NICKEL (II) ION, Xylose isomerase, sorbitol | Authors: | Kovalevsky, A.Y, Hanson, L, Langan, P. | Deposit date: | 2012-02-23 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | Inhibition of D-xylose isomerase by polyols: atomic details by joint X-ray/neutron crystallography. Acta Crystallogr.,Sect.D, 68, 2012
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6N2K
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![BU of 6n2k by Molmil](/molmil-images/mine/6n2k) | Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C | Descriptor: | 1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Vigers, G.P. | Deposit date: | 2018-11-13 | Release date: | 2018-12-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity. ACS Med Chem Lett, 9, 2018
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