6R6A
 
 | | Major aspartyl peptidase 1 from C. neoformans | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, Endopeptidase, ... | | 著者 | Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J. | | 登録日 | 2019-03-26 | | 公開日 | 2021-04-07 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Re-emerging Aspartic Protease Targets: Examining Cryptococcus neoformans Major Aspartyl Peptidase 1 as a Target for Antifungal Drug Discovery.
J.Med.Chem., 64, 2021
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4NM3
 | | Crystal structure of GSK-3/Axin complex bound to phosphorylated N-terminal auto-inhibitory pS9 peptide | | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ADENOSINE-5'-DIPHOSPHATE, Axin-1, ... | | 著者 | Chu, M.L.-H, Stamos, J.L, Enos, M.D, Shah, N, Weis, W.I. | | 登録日 | 2013-11-14 | | 公開日 | 2014-03-26 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural basis of GSK-3 inhibition by N-terminal phosphorylation and by the Wnt receptor LRP6.
Elife, 3, 2014
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4NMM
 | | Crystal Structure of a G12C Oncogenic Variant of Human KRas Bound to a Novel GDP Competitive Covalent Inhibitor | | 分子名称: | 5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine, GTPase KRas, MAGNESIUM ION | | 著者 | Hunter, J.C, Gurbani, D, Lim, S.M, Westover, K.D. | | 登録日 | 2013-11-15 | | 公開日 | 2014-06-04 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | In situ selectivity profiling and crystal structure of SML-8-73-1, an active site inhibitor of oncogenic K-Ras G12C.
Proc.Natl.Acad.Sci.USA, 111, 2014
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5V4H
 | | Ruthenium(II)(cymene)(chlorido)2-lysozyme adduct formed when ruthenium(II)(cymene)(bromido)2 underwent ligand exchange, resulting in one binding site | | 分子名称: | Lysozyme C, PARA-CYMENE RUTHENIUM CHLORIDE, SODIUM ION | | 著者 | Sullivan, M.P, Hartinger, C.G, Goldstone, D.C. | | 登録日 | 2017-03-09 | | 公開日 | 2017-04-05 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | The metalation of hen egg white lysozyme impacts protein stability as shown by ion mobility mass spectrometry, differential scanning calorimetry, and X-ray crystallography.
Chem. Commun. (Camb.), 53, 2017
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7QHR
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4NM7
 | | Crystal structure of GSK-3/Axin complex bound to phosphorylated Wnt receptor LRP6 e-motif | | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ADENOSINE-5'-DIPHOSPHATE, Axin-1, ... | | 著者 | Stamos, J.L, Chu, M.L.-H, Enos, M.D, Shah, N, Weis, W.I. | | 登録日 | 2013-11-14 | | 公開日 | 2014-03-26 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structural basis of GSK-3 inhibition by N-terminal phosphorylation and by the Wnt receptor LRP6.
Elife, 3, 2014
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6SVZ
 | | Reference structure of bovine trypsin (even frames of crystal x34) | | 分子名称: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | 著者 | Ahlberg Gagner, V, Lundholm, I, Garcia-Bonete, M.J, Rodilla, H, Friedman, R, Zhaunerchyk, V, Bourenkov, G, Schneider, T, Stake, J, Katona, G. | | 登録日 | 2019-09-19 | | 公開日 | 2020-01-22 | | 最終更新日 | 2020-01-29 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Clustering of atomic displacement parameters in bovine trypsin reveals a distributed lattice of atoms with shared chemical properties.
Sci Rep, 9, 2019
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7QEU
 | | human Connexin 26 at 55mmHg PCO2, pH7.4: two masked subunits, class B | | 分子名称: | DODECYL-BETA-D-MALTOSIDE, Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE | | 著者 | Brotherton, D.H, Cameron, A.D, Savva, C.G, Ragan, T.J. | | 登録日 | 2021-12-03 | | 公開日 | 2022-06-15 | | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | | 主引用文献 | Conformational changes and CO 2 -induced channel gating in connexin26.
Structure, 30, 2022
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6SWL
 | | The REC domain of XynC, a response regulator from Geobacillus stearothermophilus | | 分子名称: | MAGNESIUM ION, Two-component response regulator | | 著者 | Lansky, S, Lavid, N, Shoham, Y, Shoham, G. | | 登録日 | 2019-09-22 | | 公開日 | 2020-10-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | | 主引用文献 | The REC domain of XynC, a response regulator from Geobacillus stearothermophilus
To Be Published
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6DH4
 | | Crystal structure of HIV-1 Protease NL4-3 V82I Mutant in complex with UMass1 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | | 著者 | Lockbaum, G.J, Schiffer, C.A. | | 登録日 | 2018-05-18 | | 公開日 | 2018-12-26 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.943 Å) | | 主引用文献 | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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6SFO
 | | MAPK14 with bound inhibitor SR-318 | | 分子名称: | 5-azanyl-~{N}-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, GLYCEROL, Mitogen-activated protein kinase 14, ... | | 著者 | Schroeder, M, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2019-08-01 | | 公開日 | 2019-09-11 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | MAPK14 with bound inhibitor SR-318
To Be Published
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5V9U
 | | Crystal Structure of small molecule ARS-1620 covalently bound to K-Ras G12C | | 分子名称: | (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one, CALCIUM ION, GLYCEROL, ... | | 著者 | Janes, M.R, Zhang, J, Li, L.-S, Hansen, R, Peters, U, Guo, X, Chen, Y, Babbar, A, Firdaus, S.J, Feng, J, Chen, J.H, Li, S, Brehmer, D, Darjania, L, Li, S, Long, Y.O, Thach, C, Liu, Y, Zarieh, A, Ely, T, Kucharski, J.M, Kessler, L.V, Wu, T, Wang, Y, Yao, Y, Deng, X, Zarrinkar, P, Dashyant, D, Lorenzi, M.V, Hu-Lowe, D, Patricelli, M.P, Ren, P, Liu, Y. | | 登録日 | 2017-03-23 | | 公開日 | 2018-02-07 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Targeting KRAS Mutant Cancers with a Covalent G12C-Specific Inhibitor.
Cell, 172, 2018
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5VBZ
 | | Crystal Structure of Small Molecule Disulfide 2C07 Bound to H-Ras M72C GppNHp | | 分子名称: | 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide, GTPase HRas, MAGNESIUM ION, ... | | 著者 | Gentile, D.R, Jenkins, M.L, Moss, S.M, Burke, J.E, Shokat, K.M. | | 登録日 | 2017-03-30 | | 公開日 | 2017-10-25 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Ras Binder Induces a Modified Switch-II Pocket in GTP and GDP States.
Cell Chem Biol, 24, 2017
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7QEO
 | | human Connexin 26 at 55mm Hg PCO2, pH7.4: two masked subunits, class C | | 分子名称: | DODECYL-BETA-D-MALTOSIDE, Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE | | 著者 | Brotherton, D.H, Cameron, A.D, Savva, C.G, Ragan, T.J. | | 登録日 | 2021-12-03 | | 公開日 | 2022-06-22 | | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | | 主引用文献 | Conformational changes and CO 2 -induced channel gating in connexin26.
Structure, 30, 2022
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7QEV
 | | human Connexin 26 at 55mm Hg PCO2, pH7.4:two masked subunits, class D | | 分子名称: | DODECYL-BETA-D-MALTOSIDE, Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE | | 著者 | Brotherton, D.H, Cameron, A.D, Savva, C.G, Ragan, T.J. | | 登録日 | 2021-12-03 | | 公開日 | 2022-06-15 | | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | | 主引用文献 | Conformational changes and CO 2 -induced channel gating in connexin26.
Structure, 30, 2022
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5VCD
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8V52
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6SP9
 | | Fragment KCL802 in complex with MAP kinase p38-alpha | | 分子名称: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, CALCIUM ION, ... | | 著者 | Nichols, C.E, De Nicola, G.F. | | 登録日 | 2019-08-31 | | 公開日 | 2019-10-02 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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6DMI
 | | A multiconformer ligand model of 5T5 bound to BACE-1 | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | | 著者 | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | 登録日 | 2018-06-05 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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7QES
 | | human Connexin 26 at 55mm Hg PCO2, pH7.4: two masked subunits, class A | | 分子名称: | DODECYL-BETA-D-MALTOSIDE, Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE | | 著者 | Brotherton, D.H, Cameron, A.D, Savva, C.G, Ragan, T.J. | | 登録日 | 2021-12-03 | | 公開日 | 2022-06-15 | | 実験手法 | ELECTRON MICROSCOPY (2.6 Å) | | 主引用文献 | Conformational changes and CO 2 -induced channel gating in connexin26.
Structure, 30, 2022
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4NTT
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5V3G
 | | PRDM9-allele-C ZnF8-13 | | 分子名称: | DNA (5'-D(*AP*GP*GP*GP*CP*AP*AP*CP*GP*CP*TP*CP*AP*CP*TP*GP*GP*GP*GP*TP*C)-3'), DNA (5'-D(*TP*GP*AP*CP*CP*CP*CP*AP*GP*TP*GP*AP*GP*CP*GP*TP*TP*GP*CP*CP*C)-3'), PR domain zinc finger protein 9, ... | | 著者 | Patel, A, Cheng, X. | | 登録日 | 2017-03-07 | | 公開日 | 2017-08-23 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.416 Å) | | 主引用文献 | Structural basis of human PR/SET domain 9 (PRDM9) allele C-specific recognition of its cognate DNA sequence.
J. Biol. Chem., 292, 2017
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6DO2
 | | Crystal structure of human GRP78 in complex with 7-deaza-2'-C-methyladenosine | | 分子名称: | 7-(2-C-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Endoplasmic reticulum chaperone BiP | | 著者 | Ferrie, R.P, Chen, Y, Antoshchenko, T, Cooney, O.M, Huang, Y, Park, H.W. | | 登録日 | 2018-06-08 | | 公開日 | 2019-06-12 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Crystal structure of human GRP78 in complex with 7-deaza-2'-C-methyladenosine
To Be Published
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6STF
 | | Human Rab8a phosphorylated at Ser111 in complex with GDP | | 分子名称: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Ras-related protein Rab-8A | | 著者 | Vieweg, S, Mulholland, K, Braeuning, B, Kachariya, N, Lai, Y, Toth, R, Sattler, M, Groll, M, Itzen, A, Muqit, M.M.K. | | 登録日 | 2019-09-10 | | 公開日 | 2020-04-22 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | PINK1-dependent phosphorylation of Serine111 within the SF3 motif of Rab GTPases impairs effector interactions and LRRK2-mediated phosphorylation at Threonine72.
Biochem.J., 477, 2020
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5UOJ
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