7BJE
 
 | | Crystal structure of CHK1-10pt-mutant complex with adenine | | 分子名称: | ADENINE, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | 著者 | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | 登録日 | 2021-01-14 | | 公開日 | 2021-07-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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7BK1
 | | Crystal structure of CHK1-10pt-mutant complex with compound 32 | | 分子名称: | 4-amino-2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | 著者 | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | 登録日 | 2021-01-15 | | 公開日 | 2021-07-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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7BKN
 | | Crystal structure of CHK1 complex with adenine | | 分子名称: | ADENINE, SULFATE ION, Serine/threonine-protein kinase Chk1 | | 著者 | Baker, L.M, Surgenor, A.E, Williamson, D.S. | | 登録日 | 2021-01-16 | | 公開日 | 2021-07-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | | 主引用文献 | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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5NAI
 | | mono-Zinc VIM-5 metallo-beta-lactamase in complex with (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-D-tryptophan (Compound 1) | | 分子名称: | (2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid, Class B metallo-beta-lactamase, FLUORIDE ION, ... | | 著者 | Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J. | | 登録日 | 2017-02-28 | | 公開日 | 2017-05-17 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Chem. Commun. (Camb.), 53, 2017
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6YTI
 | | CLK1 bound with ETH1610 (Cpd 17) | | 分子名称: | 1,2-ETHANEDIOL, Dual specificity protein kinase CLK1, methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate | | 著者 | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-24 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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8STA
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6ZLJ
 | | Crystal Structure of UDP-Glucuronic acid 4-epimerase Y149F mutant from Bacillus cereus in complex with UDP-4-DEOXY-4-FLUORO-Glucuronic acid and NAD | | 分子名称: | (2~{R},3~{S},4~{R},5~{R},6~{R})-6-[[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidany l)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3-fluoranyl-4,5-bis(oxidanyl)oxane-2-carboxylic acid, Epimerase domain-containing protein, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 著者 | Iacovino, L.G, Mattevi, A. | | 登録日 | 2020-06-30 | | 公開日 | 2020-07-29 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Crystallographic snapshots of UDP-glucuronic acid 4-epimerase ligand binding, rotation, and reduction.
J.Biol.Chem., 295, 2020
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7BHW
 | | 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
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7BHR
 | | 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
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6YWP
 | | Structure of apo-CutA | | 分子名称: | CutA, MAGNESIUM ION | | 著者 | Malik, D, Kobylecki, K, Krawczyk, P, Poznanski, J, Jakielaszek, A, Napiorkowska, A, Dziembowski, A, Tomecki, R, Nowotny, M. | | 登録日 | 2020-04-29 | | 公開日 | 2020-08-05 | | 最終更新日 | 2020-09-30 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Structure and mechanism of CutA, RNA nucleotidyl transferase with an unusual preference for cytosine.
Nucleic Acids Res., 48, 2020
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7BHV
 | | 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
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6NF6
 | | Structure of chicken Otop3 in nanodiscs | | 分子名称: | CHOLESTEROL HEMISUCCINATE, Otopetrin3 | | 著者 | Saotome, K, Lee, W.H, Liman, E.R, Ward, A.B. | | 登録日 | 2018-12-18 | | 公開日 | 2019-06-05 | | 最終更新日 | 2024-03-20 | | 実験手法 | ELECTRON MICROSCOPY (3.32 Å) | | 主引用文献 | Structures of the otopetrin proton channels Otop1 and Otop3.
Nat.Struct.Mol.Biol., 26, 2019
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6SV5
 | | Amicoumacin kinase AmiN in complex with ATP | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Phosphotransferase enzyme family protein, amicoumacin kinase | | 著者 | Bourenkov, G.P, Mokrushina, Y.A, Terekhov, S.S, Smirnov, I.V, Gabibov, A.G, Altman, S. | | 登録日 | 2019-09-17 | | 公開日 | 2020-07-22 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | A kinase bioscavenger provides antibiotic resistance by extremely tight substrate binding.
Sci Adv, 6, 2020
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6W6W
 | | Cryo-EM structure of CST bound to telomeric single-stranded DNA | | 分子名称: | CST complex subunit CTC1, CST complex subunit STN1, CST complex subunit TEN1, ... | | 著者 | Lim, C, Barbour, A.T, Zaug, A.J, Goodrich, K.J, McKay, A.E, Wuttke, D.S, Cech, T.R. | | 登録日 | 2020-03-17 | | 公開日 | 2020-06-03 | | 最終更新日 | 2020-06-17 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | The structure of human CST reveals a decameric assembly bound to telomeric DNA.
Science, 368, 2020
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6SX3
 | | Intercalation of heterocyclic ligand between quartets in G-rich tetrahelical structure | | 分子名称: | VK2, ~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide | | 著者 | Kotar, A, Kocman, V, Plavec, J. | | 登録日 | 2019-09-24 | | 公開日 | 2019-12-11 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Intercalation of a Heterocyclic Ligand between Quartets in a G-Rich Tetrahelical Structure.
Chemistry, 26, 2020
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6QC2
 | | Ovine respiratory supercomplex I+III2 open class 2 | | 分子名称: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, Acyl carrier protein, ... | | 著者 | Letts, J.A, Sazanov, L.A. | | 登録日 | 2018-12-26 | | 公開日 | 2019-08-21 | | 最終更新日 | 2019-12-18 | | 実験手法 | ELECTRON MICROSCOPY (4.2 Å) | | 主引用文献 | Structures of Respiratory Supercomplex I+III2Reveal Functional and Conformational Crosstalk.
Mol.Cell, 75, 2019
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6YU5
 | | Crystal structure of MhsT in complex with L-valine | | 分子名称: | DODECYL-BETA-D-MALTOSIDE, SODIUM ION, Sodium-dependent transporter, ... | | 著者 | Focht, D, Neumann, C, Lyons, J, Eguskiza Bilbao, A, Blunck, R, Malinauskaite, L, Schwarz, I.O, Javitch, J.A, Quick, M, Nissen, P. | | 登録日 | 2020-04-25 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | A non-helical region in transmembrane helix 6 of hydrophobic amino acid transporter MhsT mediates substrate recognition.
Embo J., 40, 2021
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6SZM
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2009 | | 分子名称: | 1,2-ETHANEDIOL, 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine, AMMONIUM ION, ... | | 著者 | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | 登録日 | 2019-10-02 | | 公開日 | 2019-10-16 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Leveraging an Open Science Drug Discovery Model to Develop CNS-Penetrant ALK2 Inhibitors for the Treatment of Diffuse Intrinsic Pontine Glioma.
J.Med.Chem., 63, 2020
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6QH6
 | | AP2 clathrin adaptor core with two cargo peptides in open+ conformation | | 分子名称: | AP-2 complex subunit alpha, AP-2 complex subunit beta, AP-2 complex subunit mu, ... | | 著者 | Wrobel, A.G, Owen, D.J, McCoy, A.J, Evans, P.R. | | 登録日 | 2019-01-15 | | 公開日 | 2019-09-04 | | 最終更新日 | 2022-12-07 | | 実験手法 | X-RAY DIFFRACTION (5 Å) | | 主引用文献 | Temporal Ordering in Endocytic Clathrin-Coated Vesicle Formation via AP2 Phosphorylation.
Dev.Cell, 50, 2019
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4YUK
 | | Multiconformer synchrotron model of CypA at 260 K | | 分子名称: | Peptidyl-prolyl cis-trans isomerase A | | 著者 | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | | 登録日 | 2015-03-18 | | 公開日 | 2015-10-14 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography.
Elife, 4, 2015
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8R9U
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | 分子名称: | 7-dimethylphosphoryl-3-[2-[[(3~{S})-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1~{H}-indole-6-carbonitrile, Cyclin-dependent kinase 7 | | 著者 | Mukherjee, M, Cleasby, A. | | 登録日 | 2023-11-30 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.937 Å) | | 主引用文献 | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 2024
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6VM8
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6QJD
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8FM0
 | | HIV-1 gp120 complex with CJF-III-214 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate | | 著者 | Gong, Z, Hendrickson, W.A. | | 登録日 | 2022-12-22 | | 公開日 | 2023-04-05 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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6FTC
 | | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with HEPES | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Silvestri, I, Fata, F, MIele, A.E, Boumis, G, Williams, D.L, Angelucci, F. | | 登録日 | 2018-02-21 | | 公開日 | 2018-06-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry.
ACS Chem. Biol., 13, 2018
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