8TBF
 
 | | Tricomplex of RMC-7977, KRAS WT, and CypA | | Descriptor: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | | Deposit date: | 2023-06-28 | | Release date: | 2024-02-07 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
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3DBS
 | | Structure of PI3K gamma in complex with GDC0941 | | Descriptor: | 2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-yl-thieno[3,2-d]pyrimidine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Wiesmann, C, Ultsch, M. | | Deposit date: | 2008-06-02 | | Release date: | 2008-06-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The identification of 2-(1H-indazol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine (GDC-0941) as a potent, selective, orally bioavailable inhibitor of class I PI3 kinase for the treatment of cancer
J.Med.Chem., 51, 2008
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8BQE
 | | In situ structure of the Caulobacter crescentus S-layer | | Descriptor: | 4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose, CALCIUM ION, S-layer protein rsaA | | Authors: | von Kuegelgen, A, Bharat, T. | | Deposit date: | 2022-11-21 | | Release date: | 2022-12-28 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | A Bayesian approach to single-particle electron cryo-tomography in RELION-4.0.
Elife, 11, 2022
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6CPM
 | | Structure of the USP15 deubiquitinase domain in complex with a third-generation inhibitory Ubv | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Singer, A.U, Teyra, J, Boehmelt, G, Lenter, M, Sicheri, F, Sidhu, S.S. | | Deposit date: | 2018-03-13 | | Release date: | 2019-01-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.011 Å) | | Cite: | Structural and Functional Characterization of Ubiquitin Variant Inhibitors of USP15.
Structure, 27, 2019
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5O4G
 | | HER2 in complex with Fab MF3958 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MF3958 FAB heavy chain, ... | | Authors: | De Nardis, C, Gros, P. | | Deposit date: | 2017-05-29 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Unbiased Combinatorial Screening Identifies a Bispecific IgG1 that Potently Inhibits HER3 Signaling via HER2-Guided Ligand Blockade.
Cancer Cell, 33, 2018
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5O4O
 | | HER3 in complex with Fab MF3178 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MF3178 FAB heavy chain, ... | | Authors: | De Nardis, C, Gros, P. | | Deposit date: | 2017-05-30 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Unbiased Combinatorial Screening Identifies a Bispecific IgG1 that Potently Inhibits HER3 Signaling via HER2-Guided Ligand Blockade.
Cancer Cell, 33, 2018
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4GHA
 | | Crystal structure of Marburg virus VP35 RNA binding domain bound to 12-bp dsRNA | | Descriptor: | Polymerase cofactor VP35, RNA (5'-R(*CP*UP*AP*GP*AP*CP*GP*UP*CP*UP*AP*G)-3') | | Authors: | Bale, S, Jean-Philippe, J, Bornholdt, Z.A, Kimberlin, C.K, Halfmann, P, Zandonatti, M.A, Kunert, J, Kroon, G.J.A, Kawaoka, Y, MacRae, I.J, Wilson, I.A, Saphire, E.O. | | Deposit date: | 2012-08-07 | | Release date: | 2012-08-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Marburg Virus VP35 Can Both Fully Coat the Backbone and Cap the Ends of dsRNA for Interferon Antagonism.
Plos Pathog., 8, 2012
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6YFY
 | | Solid-state NMR structure of the D-Arg4,L10-teixobactin - Lipid II complex in lipid bilayers. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-alpha-muramic acid, 3-methylbut-2-en-1-ol, D-Arg4,Leu10-Teixobactin, ... | | Authors: | Weingarth, M.H, Shukla, R. | | Deposit date: | 2020-03-26 | | Release date: | 2020-06-10 | | Last modified: | 2024-08-07 | | Method: | SOLID-STATE NMR | | Cite: | Mode of action of teixobactins in cellular membranes.
Nat Commun, 11, 2020
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5I2K
 | | Structure of the human GluN1/GluN2A LBD in complex with 7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (compound 19) | | Descriptor: | 7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide, GLUTAMIC ACID, GLYCINE, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2016-02-09 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
J.Med.Chem., 59, 2016
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4GH9
 | | Crystal structure of Marburg virus VP35 RNA binding domain | | Descriptor: | ACETATE ION, Polymerase cofactor VP35 | | Authors: | Bale, S, Jean-Philippe, J, Bornholdt, Z.A, Kimberlin, C.K, Halfmann, P, Zandonatti, M.A, Kunert, J, Kroon, G.J.A, Kawaoka, Y, MacRae, I.J, Wilson, I.A, Saphire, E.O. | | Deposit date: | 2012-08-07 | | Release date: | 2012-08-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Marburg Virus VP35 Can Both Fully Coat the Backbone and Cap the Ends of dsRNA for Interferon Antagonism.
Plos Pathog., 8, 2012
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9BFY
 | | Tri-complex of Compound-12, KRAS G12C, and CypA | | Descriptor: | (3R)-N-[(2S)-1-{[(1M,8R,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name), CHLORIDE ION, GTPase KRas, ... | | Authors: | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | Deposit date: | 2024-04-18 | | Release date: | 2024-06-12 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Tri-complex of Compound-12, KRAS G12C, and CypA
To be published
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9BG1
 | | Tri-complex of Compound-3, KRAS G12V, and CypA | | Descriptor: | (2R)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name), GTPase KRas, MAGNESIUM ION, ... | | Authors: | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | Deposit date: | 2024-04-18 | | Release date: | 2024-06-12 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Tri-complex of Compound-3, KRAS G12V, and CypA
To be published
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9AX6
 | | Tricomplex of RMC-6236, KRAS G12D, and CypA | | Descriptor: | (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | Deposit date: | 2024-03-05 | | Release date: | 2024-04-17 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Translational and Therapeutic Evaluation of RAS-GTP Inhibition by RMC-6236 in RAS-Driven Cancers.
Cancer Discov, 14, 2024
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9EOJ
 | | Vertebrate microtubule-capping gamma-tubulin ring complex | | Descriptor: | Gamma-tubulin complex component, Gamma-tubulin complex component 3 homolog, Gamma-tubulin complex component 6, ... | | Authors: | Vermeulen, B.J.A, Pfeffer, S. | | Deposit date: | 2024-03-15 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (17 Å) | | Cite: | gamma-TuRC asymmetry induces local protofilament mismatch at the RanGTP-stimulated microtubule minus end.
Embo J., 43, 2024
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4UQ2
 | | Crystal structure of HLA-A1101 in complex with an azobenzene- containing peptide | | Descriptor: | AZOBENZENE-CONTAINING PEPTIDE, BETA-2-MICROGLOBULIN, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ... | | Authors: | Thong, S.Y, Yap, J.W, Lim, P.Y, Verhelst, S.H, Lescar, J, Meijers, R, Grotenbreg, G.M. | | Deposit date: | 2014-06-19 | | Release date: | 2014-09-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Bioorthogonal Cleavage and Exchange of Major Histocompatibility Complex Ligands by Employing Azobenzene-Containing Peptides.
Angew.Chem.Int.Ed.Engl., 53, 2014
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5AFE
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5OTE
 | | MRCK beta in complex with BDP-00008900 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole, CHLORIDE ION, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2017-08-21 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Discovery of Potent and Selective MRCK Inhibitors with Therapeutic Effect on Skin Cancer.
Cancer Res., 78, 2018
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3PCY
 | | THE CRYSTAL STRUCTURE OF MERCURY-SUBSTITUTED POPLAR PLASTOCYANIN AT 1.9-ANGSTROMS RESOLUTION | | Descriptor: | MERCURY (II) ION, PLASTOCYANIN | | Authors: | Church, W.B, Guss, J.M, Potter, J.J, Freeman, H.C. | | Deposit date: | 1985-12-10 | | Release date: | 1986-01-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The crystal structure of mercury-substituted poplar plastocyanin at 1.9-A resolution.
J.Biol.Chem., 261, 1986
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5OTF
 | | MRCK beta in complex with BDP-00009066 | | Descriptor: | (6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2017-08-21 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Potent and Selective MRCK Inhibitors with Therapeutic Effect on Skin Cancer.
Cancer Res., 78, 2018
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5PCY
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6ML1
 | | Structure of the USP15 deubiquitinase domain in complex with an affinity-matured inhibitory Ubv | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Singer, A.U, Teyra, J, Boehmelt, G, Lenter, M, Sicheri, F, Sidhu, S.S. | | Deposit date: | 2018-09-26 | | Release date: | 2019-01-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and Functional Characterization of Ubiquitin Variant Inhibitors of USP15.
Structure, 27, 2019
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4PHQ
 | | ClyA CC6/264 ox (6-303) | | Descriptor: | ACETATE ION, GLYCEROL, Hemolysin E, ... | | Authors: | Roderer, D.J.A, Glockshuber, R, Ban, N. | | Deposit date: | 2014-05-06 | | Release date: | 2014-09-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Characterization of Variants of the Pore-Forming Toxin ClyA from Escherichia coli Controlled by a Redox Switch.
Biochemistry, 53, 2014
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7BH6
 | | Room temperature, serial X-ray structure of CTX-M-15 collected on fixed target chips at Diamond Light Source I24 | | Descriptor: | Beta-lactamase, CHLORIDE ION, SODIUM ION, ... | | Authors: | Hinchliffe, P, Tooke, C.L, Butryn, A, Spencer, J. | | Deposit date: | 2021-01-10 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography.
Nat Commun, 12, 2021
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7BH4
 | | XFEL structure of apo CTX-M-15 after mixing for 0.7 sec with ertapenem using a piezoelectric injector (PolyPico) | | Descriptor: | Beta-lactamase, SULFATE ION | | Authors: | Hinchliffe, P, Tooke, C.L, Butryn, A, Spencer, J. | | Deposit date: | 2021-01-10 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography.
Nat Commun, 12, 2021
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4TQQ
 | | Photosynthetic Reaction Center from R. sphaeroides Analyzed at Room Temperature on an X-ray Transparent Microfluidic Chip | | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, FE (II) ION, ... | | Authors: | Schieferstein, J.M, Khvostichenko, D.S, Pawate, A.S, Kenis, P.J.A. | | Deposit date: | 2014-06-11 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.499 Å) | | Cite: | X-ray Transparent Microfluidic Chip for Mesophase-Based Crystallization of Membrane Proteins and On-Chip Structure Determination.
Cryst.Growth Des., 14, 2014
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