6P8Z
 
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8AQ7
 | | KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 9 | | 分子名称: | 1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Ostermann, N. | | 登録日 | 2022-08-11 | | 公開日 | 2022-12-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | JDQ443, a Structurally Novel, Pyrazole-Based, Covalent Inhibitor of KRAS G12C for the Treatment of Solid Tumors.
J.Med.Chem., 65, 2022
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5OCO
 | | Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method. | | 分子名称: | CITRIC ACID, DI(HYDROXYETHYL)ETHER, GTPase KRas, ... | | 著者 | Cruz-Migoni, A, Ehebauer, M.T, Phillips, S.E.V, Quevedo, C.E, Rabbitts, T.H. | | 登録日 | 2017-07-03 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
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6GJ7
 | | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 22 | | 分子名称: | (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | | 著者 | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | | 登録日 | 2018-05-16 | | 公開日 | 2019-07-31 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Drugging an undruggable pocket on KRAS.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6GQT
 | | KRAS-169 Q61H GPPNHP + PPIN-2 | | 分子名称: | CITRIC ACID, GTPase KRas, MAGNESIUM ION, ... | | 著者 | Cruz-Migoni, A, Canning, P, Quevedo, C.E, Carr, S.B, Phillips, S.E.V, Rabbitts, T.H. | | 登録日 | 2018-06-08 | | 公開日 | 2019-02-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5YY1
 | | Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI739 | | 分子名称: | 1,2-ETHANEDIOL, 1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, ... | | 著者 | Swaminathan, S, Thakur, M.K, Kandan, S, Gautam, A, Kanavalli, M, Simhadri, P, Gosu, R. | | 登録日 | 2017-12-07 | | 公開日 | 2018-04-18 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI739
To Be Published
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5V6S
 | | Crystal structure of small molecule acrylamide 1 covalently bound to K-Ras G12C | | 分子名称: | 1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | McGregor, L.M, Jenkins, M, Kerwin, C, Burke, J.E, Shokat, K.M. | | 登録日 | 2017-03-17 | | 公開日 | 2017-06-28 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Expanding the Scope of Electrophiles Capable of Targeting K-Ras Oncogenes.
Biochemistry, 56, 2017
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7OK4
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5VP7
 | | Crystal structure of human KRAS G12A mutant in complex with GDP | | 分子名称: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Xu, S, Long, B, Boris, G, Chen, A, Ni, S, Kennedy, M.A. | | 登録日 | 2017-05-04 | | 公開日 | 2017-12-06 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras.
Acta Crystallogr D Struct Biol, 73, 2017
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8B6I
 | | KRasG12C ligand complex | | 分子名称: | 1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Phillips, C, Breed, J. | | 登録日 | 2022-09-27 | | 公開日 | 2023-07-12 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration.
J.Med.Chem., 66, 2023
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6JTO
 | | Crystal structure of HLA-C05 in complex with a tumor mut10m peptide | | 分子名称: | 10-mer peptide, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | 著者 | Bai, P, Zhou, Q, Wei, P, Lei, Y. | | 登録日 | 2019-04-11 | | 公開日 | 2020-04-15 | | 最終更新日 | 2021-05-19 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Rational discovery of a cancer neoepitope harboring the KRAS G12D driver mutation.
Sci China Life Sci, 2021
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5YXZ
 | | Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI484 | | 分子名称: | 1,2-ETHANEDIOL, 1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, ... | | 著者 | Swaminathan, S, Thakur, M.K, Kandan, S, Gautam, A, Kanavalli, M, Simhadri, P, Gosu, R. | | 登録日 | 2017-12-07 | | 公開日 | 2018-04-18 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI484
To Be Published
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7VVB
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6H47
 | | Human KRAS in complex with darpin K19 | | 分子名称: | GTPase KRas, SULFATE ION, darpin K19 | | 著者 | Debreczeni, J.E, Bery, N, Legg, S, Breed, J, Embrey, K, Stubbs, C, Kolasinska-Zwierz, P, Barrett, N, Marwood, R, Watson, J, Tart, J, Overman, R, Miller, A, Phillips, C, Minter, R, Rabbitts, T.H. | | 登録日 | 2018-07-20 | | 公開日 | 2019-04-24 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | KRAS-specific inhibition using a DARPin binding to a site in the allosteric lobe.
Nat Commun, 10, 2019
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4EPW
 | | Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation | | 分子名称: | (4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Sun, Q, Burke, J.P, Phan, J, Burns, M.C, Olejniczak, E.T, Waterson, A.G, Lee, T, Rossanese, O.W, Fesik, S.W. | | 登録日 | 2012-04-17 | | 公開日 | 2012-05-23 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation.
Angew.Chem.Int.Ed.Engl., 51, 2012
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4DSU
 | | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity | | 分子名称: | BENZIMIDAZOLE, GTPase KRas, isoform 2B, ... | | 著者 | Oh, A, Maurer, T, Garrenton, L.S, Pitts, K, Anderson, D.J, Skelton, N.J, Fauber, B.P, Pan, B, Malek, S, Stokoe, D, Ludlam, M, Bowman, K.K, Wu, J, Giannetti, A.M, Starovasnik, M.A, Mellman, I, Jackson, P.K, Ruldolph, J, Fang, G, Wang, W. | | 登録日 | 2012-02-19 | | 公開日 | 2012-04-04 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity.
Proc.Natl.Acad.Sci.USA, 109, 2012
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7U8H
 | | Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit | | 分子名称: | 1H-benzimidazol-2-ylmethanethiol, 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, GTPase KRas, ... | | 著者 | Phan, J, Fesik, S.W. | | 登録日 | 2022-03-08 | | 公開日 | 2022-11-09 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.702 Å) | | 主引用文献 | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor.
J.Med.Chem., 65, 2022
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4Q02
 | | Second-site screening of K-Ras in the presence of covalently attached first-site ligands | | 分子名称: | 3,4-difluorobenzenethiol, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Sun, Q, Phan, J, Friberg, A, Camper, D.V, Olejniczak, E.T, Fesik, S.W. | | 登録日 | 2014-03-31 | | 公開日 | 2014-09-10 | | 実験手法 | X-RAY DIFFRACTION (1.702 Å) | | 主引用文献 | A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014
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4M1T
 | | Crystal Structure of small molecule vinylsulfonamide 14 covalently bound to K-Ras G12C | | 分子名称: | GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide | | 著者 | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | 登録日 | 2013-08-04 | | 公開日 | 2013-11-27 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.703 Å) | | 主引用文献 | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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6GOD
 | | KRAS full length wild-type GPPNHP | | 分子名称: | GLYCEROL, GTPase KRas, MAGNESIUM ION, ... | | 著者 | Cruz-Migoni, A, Quevedo, C.E, Carr, S.B, Ehebauer, M.T, Phillips, S.V.E, Rabbitts, T.H. | | 登録日 | 2018-06-01 | | 公開日 | 2019-02-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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7TLK
 | | Crystal Structure of K-Ras(G12S) | | 分子名称: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | 著者 | Ziyang, Z, Guiley, K.Z, Shokat, K.M. | | 登録日 | 2022-01-18 | | 公開日 | 2022-08-03 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.71102226 Å) | | 主引用文献 | Chemical acylation of an acquired serine suppresses oncogenic signaling of K-Ras(G12S).
Nat.Chem.Biol., 18, 2022
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6T5U
 | | 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
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6N2K
 | | Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C | | 分子名称: | 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, ... | | 著者 | Vigers, G.P. | | 登録日 | 2018-11-13 | | 公開日 | 2018-12-12 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity.
ACS Med Chem Lett, 9, 2018
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5V6V
 | | Crystal structure of small molecule aziridine 3 covalently bound to K-Ras G12C | | 分子名称: | 3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one, CALCIUM ION, GLYCEROL, ... | | 著者 | McGregor, L.M, Jenkins, M, Kerwin, C, Burke, J.E, Shokat, K.M. | | 登録日 | 2017-03-17 | | 公開日 | 2017-06-28 | | 最終更新日 | 2019-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Expanding the Scope of Electrophiles Capable of Targeting K-Ras Oncogenes.
Biochemistry, 56, 2017
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5WPM
 | | KRas G12V, bound to GppNHp and miniprotein 225-11(A30R) | | 分子名称: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | 著者 | Lee, S.-J, Shim, S.Y, McGee, J.H, Verdine, G.L. | | 登録日 | 2017-08-05 | | 公開日 | 2018-01-03 | | 最終更新日 | 2018-03-14 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Exceptionally high-affinity Ras binders that remodel its effector domain.
J. Biol. Chem., 293, 2018
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