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5ANY
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BU of 5any by Molmil
Electron cryo-microscopy of chikungunya virus in complex with neutralizing antibody Fab CHK265
分子名称: E1, E2, FAB, ...
著者Fox, J.M, Long, F, Edeling, M.A, Lin, H, Duijl-Richter, M, Fong, R.H, Kahle, K.M, Smit, J.M, Jin, J, Simmons, G, Doranz, B.J, Crowe, J.E, Fremont, D.H, Rossmann, M.G, Diamond, M.S.
登録日2015-09-08
公開日2015-11-25
最終更新日2018-10-03
実験手法ELECTRON MICROSCOPY (16.9 Å)
主引用文献Broadly Neutralizing Alphavirus Antibodies Bind an Epitope on E2 and Inhibit Entry and Egress.
Cell(Cambridge,Mass.), 163, 2015
3J8D
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BU of 3j8d by Molmil
Cryoelectron microscopy of dengue-Fab E104 complex at pH 5.5
分子名称: Envelope protein E, antibody E111 Fab fragment, glycoprotein DIII
著者Zhang, X.Z, Sheng, J, Austin, S.K, Hoornweg, T, Smit, J.M, Kuhn, R.J, Diamond, M.S, Rossmann, M.G.
登録日2014-10-13
公開日2014-11-12
最終更新日2024-02-21
実験手法ELECTRON MICROSCOPY (26 Å)
主引用文献Structure of Acidic pH Dengue Virus Showing the Fusogenic Glycoprotein Trimers.
J.Virol., 89, 2015
5AJW
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Human PFKFB3 in complex with an indole inhibitor 2
分子名称: 2-amino-N-[4-(2-amino-1-benzyl-3-cyano-indol-5-yl)oxyphenyl]acetamide, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ...
著者Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J.
登録日2015-02-27
公開日2015-04-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
5AJZ
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Human PFKFB3 in complex with an indole inhibitor 5
分子名称: 2-azanyl-N-[4-[(3-cyano-1H-indol-5-yl)oxy]phenyl]ethanamide, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ...
著者Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J.
登録日2015-02-27
公開日2015-04-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
5AK0
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BU of 5ak0 by Molmil
Human PFKFB3 in complex with an indole inhibitor 6
分子名称: (2S)-N-[4-[1-METHYL-3-(1-METHYLPYRAZOL-4-YL)INDOL-5-YL]OXYPHENYL]PYRROLIDINE-2-CARBOXAMIDE, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ...
著者Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J.
登録日2015-02-27
公開日2015-04-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
5AJV
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Human PFKFB3 in complex with an indole inhibitor 1
分子名称: (2S)-2-amino-N-[4-[(2-amino-3-cyano-1H-indol-5-yl)oxy]phenyl]-3-hydroxy-propanamide, 2,6-di-O-phosphono-beta-D-fructofuranose, HUMAN PFKFB3, ...
著者Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J.
登録日2015-02-27
公開日2015-04-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (3.01 Å)
主引用文献Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
5AJY
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Human PFKFB3 in complex with an indole inhibitor 4
分子名称: 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, N-(4-{[3-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]oxy}phenyl)glycinamide, ...
著者Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J.
登録日2015-02-27
公開日2015-04-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
5AJX
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BU of 5ajx by Molmil
Human PFKFB3 in complex with an indole inhibitor 3
分子名称: (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ...
著者Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J.
登録日2015-02-27
公開日2015-04-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
9EYU
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BU of 9eyu by Molmil
Human PRMT5 in complex with AZ compound 1
分子名称: (1~{S})-2-[(2-carbamimidamido-1,3-thiazol-5-yl)methyl]-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-1-carboxamide, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein WDR77, ...
著者Debreczeni, J.
登録日2024-04-09
公開日2024-08-14
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Discovery and In Vivo Efficacy of AZ-PRMT5i-1, a Novel PRMT5 Inhibitor with High MTA Cooperativity.
J.Med.Chem., 2024
9EYV
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Human PRMT5 in complex with AZ compound 12
分子名称: (1~{S})-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-2-(1~{H}-pyrrolo[3,2-b]pyridin-2-ylmethyl)-1~{H}-isoindole-1-carboxamide, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein WDR77, ...
著者Debreczeni, J.
登録日2024-04-09
公開日2024-08-14
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Discovery and In Vivo Efficacy of AZ-PRMT5i-1, a Novel PRMT5 Inhibitor with High MTA Cooperativity.
J.Med.Chem., 2024
9EYW
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Human PRMT5 in complex with AZ compound 21
分子名称: (3~{S})-2-[(5-azanyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein WDR77, ...
著者Debreczeni, J.
登録日2024-04-09
公開日2024-08-14
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery and In Vivo Efficacy of AZ-PRMT5i-1, a Novel PRMT5 Inhibitor with High MTA Cooperativity.
J.Med.Chem., 2024
9EYX
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Human PRMT5 in complex with AZ compound 28
分子名称: (3~{S})-2-[(5-azanyl-6-fluoranyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein WDR77, ...
著者Debreczeni, J.
登録日2024-04-09
公開日2024-08-14
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery and In Vivo Efficacy of AZ-PRMT5i-1, a Novel PRMT5 Inhibitor with High MTA Cooperativity.
J.Med.Chem., 2024
8D87
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Fitted crystal structure of the homotrimer of fusion glycoprotein E1 from SFV into subtomogram averaged CHIKV E1 glycoprotein density
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-beta-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Mangala Prasad, V, Lee, K.K.
登録日2022-06-08
公開日2022-08-31
最終更新日2022-12-21
実験手法ELECTRON MICROSCOPY (27.200001 Å)
主引用文献Visualization of conformational changes and membrane remodeling leading to genome delivery by viral class-II fusion machinery.
Nat Commun, 13, 2022
8SXP
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Crystal structure of long neurotoxin from the venom of the king cobra (3FTx-L15) in complex with Fab of broadly neutralizing antibody 95Mat5
分子名称: 95Mat5 Fab heavy chain, 95Mat5 Fab light chain, Long neurotoxin 2
著者Nguyen, T.K.Y.
登録日2023-05-23
公開日2024-03-20
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Synthetic development of a broadly neutralizing antibody against snake venom long-chain neurotoxins
Sci Transl Med, 16, 2024
6GQQ
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Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 35)
分子名称: Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide
著者Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y.
登録日2018-06-07
公開日2018-09-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
7BHS
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Crystal structure of MAT2a with quinazoline fragment 2 bound in the allosteric site
分子名称: 6-chloranyl-2-methoxy-4-phenyl-quinazoline, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2
著者Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S.
登録日2021-01-11
公開日2021-04-21
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
7BHU
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Crystal structure of MAT2a with elaborated fragment 26 bound in the allosteric site
分子名称: 1,2-ETHANEDIOL, 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, ...
著者Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S.
登録日2021-01-11
公開日2021-04-21
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
7BHW
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Crystal structure of MAT2a bound to allosteric inhibitor (compound 29)
分子名称: 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2
著者Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S.
登録日2021-01-11
公開日2021-04-21
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
7BHR
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Crystal structure of MAT2a with triazinone fragment 1 bound in the allosteric site
分子名称: 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2
著者Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S.
登録日2021-01-11
公開日2021-04-21
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.08 Å)
主引用文献Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
7BHV
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Crystal structure of MAT2a bound to allosteric inhibitor and in vivo tool compound 28
分子名称: 7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2
著者Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S.
登録日2021-01-11
公開日2021-04-21
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
7BHT
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Crystal structure of MAT2a with quinazolinone fragment 5 bound in the allosteric site
分子名称: 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S.
登録日2021-01-11
公開日2021-04-21
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.052 Å)
主引用文献Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
7BHX
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Crystal structure of MAT2a bound to allosteric inhibitor (compound 31)
分子名称: 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S.
登録日2021-01-11
公開日2021-04-21
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.08 Å)
主引用文献Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
6T5B
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KRasG12C ligand complex
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Phillips, C.
登録日2019-10-15
公開日2020-02-26
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
J.Med.Chem., 63, 2020
6T5U
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KRasG12C ligand complex
分子名称: 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, ...
著者Phillips, C.
登録日2019-10-17
公開日2020-02-19
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
J.Med.Chem., 63, 2020
6T5V
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KRasG12C ligand complex
分子名称: 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, ...
著者Phillips, C.
登録日2019-10-17
公開日2020-02-19
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
J.Med.Chem., 63, 2020

 

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