3PIS
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6GII
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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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3PJ6
| Crystal Structures of Multidrug-Resistant Clinical Isolate 769 HIV-1 Protease Variants | 分子名称: | HIV protease | 著者 | Yedidi, R.S, Proteasa, G, Martinez-Cajas, J.L, Vickrey, J.F, Martin, P.D, Wawrzak, Z, Kovari, L.C. | 登録日 | 2010-11-08 | 公開日 | 2011-04-06 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Contribution of the 80s loop of HIV-1 protease to the multidrug-resistance mechanism: crystallographic study of MDR769 HIV-1 protease variants. Acta Crystallogr.,Sect.D, 67, 2011
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4F5A
| Triple mutant Src SH2 domain bound to phosphate ion | 分子名称: | PHOSPHATE ION, Proto-oncogene tyrosine-protein kinase Src | 著者 | Kaneko, T, Huang, H, Cao, X, Li, C, Voss, C, Sidhu, S.S, Li, S.S. | 登録日 | 2012-05-12 | 公開日 | 2012-10-03 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Superbinder SH2 Domains Act as Antagonists of Cell Signaling. Sci.Signal., 5, 2012
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4F59
| Triple mutant Src SH2 domain | 分子名称: | Proto-oncogene tyrosine-protein kinase Src | 著者 | Kaneko, T, Huang, H, Cao, X, Li, C, Voss, C, Sidhu, S.S, Li, S.S. | 登録日 | 2012-05-12 | 公開日 | 2012-10-03 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | 主引用文献 | Superbinder SH2 Domains Act as Antagonists of Cell Signaling. Sci.Signal., 5, 2012
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6H6J
| Carbomonoxy murine neuroglobin Gly-loop mutant | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CARBON MONOXIDE, DI(HYDROXYETHYL)ETHER, ... | 著者 | Exertier, C, Vallone, B, Savino, C, Freda, I, Montemiglio, L.C, Cerutti, G, Scaglione, A, Parisi, G. | 登録日 | 2018-07-27 | 公開日 | 2019-04-10 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Proximal and distal control for ligand binding in neuroglobin: role of the CD loop and evidence for His64 gating. Sci Rep, 9, 2019
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4EZR
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4EZW
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3PLQ
| Crystal structure of PKA type I regulatory subunit bound with Rp-8-Br-cAMPS | 分子名称: | (2R,4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-sulfide, ZINC ION, cAMP-dependent protein kinase type I-alpha regulatory subunit | 著者 | Swaminathan, K. | 登録日 | 2010-11-15 | 公開日 | 2010-12-01 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Cyclic AMP analog blocks kinase activation by stabilizing inactive conformation: Conformational selection highlights a new concept in allosteric inhibitor design To be Published
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3PM4
| Endothiapepsin in complex with a fragment | 分子名称: | 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide, Endothiapepsin, GLYCEROL | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-11-16 | 公開日 | 2011-11-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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4DSN
| Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity | 分子名称: | 1,2-ETHANEDIOL, 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 | 2012-04-25 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.03 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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6GV0
| Insulin glulisine | 分子名称: | FORMIC ACID, Insulin, ZINC ION | 著者 | Chayen, N.E, Helliwell, J.R, Solomon-Gamsu, H.V, Govada, L, Morgan, M, Gillis, R.B, Adams, G. | 登録日 | 2018-06-20 | 公開日 | 2019-07-03 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | 主引用文献 | Analysis of insulin glulisine at the molecular level by X-ray crystallography and biophysical techniques. Sci Rep, 11, 2021
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4DJO
| Crystal Structure of wild-type HIV-1 Protease in Complex with MKP56 | 分子名称: | 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, ACETATE ION, GLYCEROL, ... | 著者 | Schiffer, C.A, Nalam, M.N.L. | 登録日 | 2012-02-02 | 公開日 | 2012-08-01 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance. J.Med.Chem., 55, 2012
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4DTE
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4DJQ
| Crystal Structure of wild-type HIV-1 Protease in Complex with MKP86 | 分子名称: | 2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, PHOSPHATE ION, Pol polyprotein | 著者 | Schiffer, C.A, Nalam, M.N.L. | 登録日 | 2012-02-02 | 公開日 | 2012-08-01 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance. J.Med.Chem., 55, 2012
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4DJV
| Structure of BACE Bound to 2-imino-5-(3'-methoxy-[1,1'-biphenyl]-3-yl)-3-methyl-5-phenylimidazolidin-4-one | 分子名称: | (2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | 著者 | Strickland, C, Cumming, J. | 登録日 | 2012-02-02 | 公開日 | 2012-03-21 | 最終更新日 | 2012-04-04 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor. Bioorg.Med.Chem.Lett., 22, 2012
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4DLS
| H-Ras Set 1 CaCl2 'Mixed' | 分子名称: | CALCIUM ION, GTPase HRas, MAGNESIUM ION, ... | 著者 | Holzapfel, G, Mattos, C. | 登録日 | 2012-02-06 | 公開日 | 2012-08-08 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.819 Å) | 主引用文献 | Shift in the Equilibrium between On and Off States of the Allosteric Switch in Ras-GppNHp Affected by Small Molecules and Bulk Solvent Composition. Biochemistry, 51, 2012
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4DN4
| Crystal structure of the complex between cnto888 fab and mcp-1 mutant p8a | 分子名称: | ACETATE ION, C-C motif chemokine 2, CNTO888 HEAVY CHAIN, ... | 著者 | Obmolova, G, Teplyakov, A, Malia, T, Grygiel, T, Sweet, R, Snyder, L, Gilliland, G. | 登録日 | 2012-02-08 | 公開日 | 2012-10-03 | 最終更新日 | 2018-01-24 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Structural basis for high selectivity of anti-CCL2 neutralizing antibody CNTO 888. Mol.Immunol., 51, 2012
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4DD9
| EVAL processed HEWL, carboplatin DMSO paratone | 分子名称: | DIMETHYL SULFOXIDE, Lysozyme C, carboplatin | 著者 | Tanley, S.W, Schreurs, A.M, Kroon-Batenburg, L.M, Meredith, J, Prendergast, R, Walsh, D, Bryant, P, Levy, C, Helliwell, J.R. | 登録日 | 2012-01-18 | 公開日 | 2012-04-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structural studies of the effect that dimethyl sulfoxide (DMSO) has on cisplatin and carboplatin binding to histidine in a protein. Acta Crystallogr.,Sect.D, 68, 2012
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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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7EW9
| GDP-bound KRAS G12D in complex with TH-Z816 | 分子名称: | 7-(8-methylnaphthalen-1-yl)-4-[(2~{R})-2-methylpiperazin-1-yl]-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | 著者 | Shen, P, Yang, Y, Yang, Y, Zhang, L, Chen, C.-C, Guo, R.-T. | 登録日 | 2021-05-25 | 公開日 | 2021-12-29 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | 主引用文献 | KRAS(G12D) can be targeted by potent inhibitors via formation of salt bridge. Cell Discov, 8, 2022
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6GT6
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3N7O
| X-ray structure of human chymase in complex with small molecule inhibitor. | 分子名称: | (S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chymase, ... | 著者 | Abad, M.C, Kervinen, J, Crysler, C, Bayoumy, S, Spurlino, J, Deckman, I, Greco, M.N, Maryanoff, B.E, Degaravilla, L. | 登録日 | 2010-05-27 | 公開日 | 2010-07-21 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Potency variation of small-molecule chymase inhibitors across species. Biochem. Pharmacol., 80, 2010
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7EWA
| GDP-bound KRAS G12D in complex with TH-Z827 | 分子名称: | 4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | 著者 | Shen, P, Yang, Y, Yang, Y, Zhang, L, Chen, C.-C, Guo, R.-T. | 登録日 | 2021-05-25 | 公開日 | 2021-12-29 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | KRAS(G12D) can be targeted by potent inhibitors via formation of salt bridge. Cell Discov, 8, 2022
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