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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