8TBH
 
 | | Tricomplex of RMC-7977, KRAS G12R, 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, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Bar Ziv, T, Zhang, D, Tomlinson, A.C.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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5RHN
 | | HISTIDINE TRIAD NUCLEOTIDE-BINDING PROTEIN (HINT) FROM RABBIT COMPLEXED WITH 8-BR-AMP | | Descriptor: | 8-BROMO-ADENOSINE-5'-MONOPHOSPHATE, HISTIDINE TRIAD NUCLEOTIDE-BINDING PROTEIN | | Authors: | Brenner, C, Garrison, P, Gilmour, J, Peisach, D, Ringe, D, Petsko, G.A, Lowenstein, J.M. | | Deposit date: | 1997-02-26 | | Release date: | 1997-06-16 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Crystal structures of HINT demonstrate that histidine triad proteins are GalT-related nucleotide-binding proteins.
Nat.Struct.Biol., 4, 1997
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4UJ8
 | | Structure of surface layer protein SbsC, domains 6-7 | | Descriptor: | CALCIUM ION, SURFACE LAYER PROTEIN | | Authors: | Dordic, A, Pavkov-Keller, T, Eder, M, Egelseer, E.M, Davis, K, Mills, D, Sleytr, U.B, Kuehlbrandt, W, Vonck, J, Keller, W. | | Deposit date: | 2015-04-08 | | Release date: | 2016-04-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of Surface Layer Protein Sbsc
To be Published
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4UD7
 | | Structure of the stapled peptide YS-02 bound to MDM2 | | Descriptor: | MDM2, YS-02 | | Authors: | Tan, Y.S, Reeks, J, Brown, C.J, Jennings, C.E, Eapen, R.S, Tng, Q.S, Thean, D, Ying, Y.T, Gago, F.J.F, Lane, D.P, Noble, M.E.M, Verma, C. | | Deposit date: | 2014-12-08 | | Release date: | 2016-01-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design.
J Phys Chem Lett, 7, 2016
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4UE1
 | | Structure of the stapled peptide YS-01 bound to MDM2 | | Descriptor: | E3 UBIQUITIN-PROTEIN LIGASE MDM2, YS-01 | | Authors: | Tan, Y.S, Reeks, J, Brown, C.J, Jennings, C.E, Eapen, R.S, Tng, Q.S, Thean, D, Ying, Y.T, Gago, F.J.F, Lane, D.P, Noble, M.E.M, Verma, C. | | Deposit date: | 2014-12-14 | | Release date: | 2016-01-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design.
J Phys Chem Lett, 7, 2016
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5IM6
 | | Crystal structure of designed two-component self-assembling icosahedral cage I32-28 | | Descriptor: | Designed self-assembling icosahedral cage I32-28 dimeric subunit, Designed self-assembling icosahedral cage I32-28 trimeric subunit | | Authors: | Liu, Y.A, Cascio, D, Sawaya, M.R, Bale, J.B, Collazo, M.J, Thomas, C, Sheffler, W, King, N.P, Baker, D, Yeates, T.O. | | Deposit date: | 2016-03-05 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (5.588 Å) | | Cite: | Accurate design of megadalton-scale two-component icosahedral protein complexes.
Science, 353, 2016
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4UDD
 | | GR in complex with desisobutyrylciclesonide | | Descriptor: | 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, DESISOBUYTYRYL CICLESONIDE, ... | | Authors: | Edman, K, Hogner, A, Hussein, A, Bjursell, M, Aagaard, A, Backstrom, S, Bodin, C, Wissler, L, Jellesmark-Jensen, T, Cavallin, A, Karlsson, U, Nilsson, E, Lecina, D, Takahashi, R, Grebner, C, Lepisto, M, Guallar, V. | | Deposit date: | 2014-12-09 | | Release date: | 2015-11-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints.
Structure, 23, 2015
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4UFN
 | | Laboratory evolved variant R-C1B1 of potato epoxide hydrolase StEH1 | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, EPOXIDE HYDROLASE | | Authors: | Carlsson, A.J, Bauer, P, Nilsson, M, Dobritzsch, D, Kamerlin, S.C.L, Widersten, M. | | Deposit date: | 2015-03-17 | | Release date: | 2016-04-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Conformational Diversity and Enantioconvergence in Potato Epoxide Hydrolase 1.
Org.Biomol.Chem., 14, 2016
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4UEZ
 | | Crystal structure of the human CARBOXYPEPTIDASE A1 in complex with the PHOSPHINIC INHIBITOR Acetyl-Leu-Phe-Y(PO2CH2)-Phe-OH | | Descriptor: | (2S)-3-[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]-2-benzylpropanoic acid, HUMAN CARBOXYPEPTIDASE A1, ZINC ION | | Authors: | Gallego, P, Covaleda, G, Costenaro, L, Devel, L, Dive, V, Aviles, F.X, Reverter, D. | | Deposit date: | 2014-12-22 | | Release date: | 2016-01-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Crystal Structure of the Human Carboxypeptidase A1 in Complex with Phosphinic Inhibitors
To be Published
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4UDC
 | | GR in complex with dexamethasone | | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, DEXAMETHASONE, GLUCOCORTICOID RECEPTOR, ... | | Authors: | Edman, K, Hogner, A, Hussein, A, Bjursell, M, Aagaard, A, Backstrom, S, Bodin, C, Wissler, L, Jellesmark-Jensen, T, Cavallin, A, Karlsson, U, Nilsson, E, Lecina, D, Takahashi, R, Grebner, C, Lepisto, M, Guallar, V. | | Deposit date: | 2014-12-09 | | Release date: | 2015-11-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints.
Structure, 23, 2015
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4UFO
 | | Laboratory evolved variant R-C1B1D33E6 of potato epoxide hydrolase StEH1 | | Descriptor: | EPOXIDE HYDROLASE | | Authors: | Carlsson, A.J, Bauer, P, Nilsson, M, Dobritzsch, D, Kamerlin, S.C.L, Widersten, M. | | Deposit date: | 2015-03-17 | | Release date: | 2016-04-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Laboratory Evolved Enzymes Provide Snapshots of the Development of Enantioconvergence in Enzyme-Catalyzed Epoxide Hydrolysis.
Chembiochem, 17, 2016
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4UDA
 | | MR in complex with dexamethasone | | Descriptor: | DEXAMETHASONE, GLYCEROL, MINERALOCORTICOID RECEPTOR, ... | | Authors: | Edman, K, Hogner, A, Hussein, A, Bjursell, M, Aagaard, A, Backstrom, S, Bodin, C, Wissler, L, Jellesmark-Jensen, T, Cavallin, A, Karlsson, U, Nilsson, E, Lecina, D, Takahashi, R, Grebner, C, Lepisto, M, Guallar, V. | | Deposit date: | 2014-12-09 | | Release date: | 2015-11-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints.
Structure, 23, 2015
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5S71
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with FUZS-5 | | Descriptor: | 5'-thiothymidine, CITRIC ACID, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Bege, M, Bajusz, D, BorbAs, A, Keseru, G.M, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | Deposit date: | 2020-11-13 | | Release date: | 2020-11-25 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.941 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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4UJ7
 | | Structure of the S-layer protein SbsC, domains 5-6 | | Descriptor: | CALCIUM ION, SURFACE LAYER PROTEIN | | Authors: | Dordic, A, Pavkov-Keller, T, Eder, M, Egelseer, E.M, Davis, K, Mills, D, Sleytr, U.B, Kuehlbrandt, W, Vonck, J, Keller, W. | | Deposit date: | 2015-04-08 | | Release date: | 2016-04-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structure of the S-Layer Protein Sbsc, Domains 5-6
To be Published
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4UNT
 | | Induced monomer of the Mcg variable domain | | Descriptor: | IG LAMBDA CHAIN V-II REGION MGC, SULFATE ION | | Authors: | Brumshtein, B, Esswein, S.R, Landau, M, Ryan, C.M, Whitelegge, J.P, Phillips, M.L, Cascio, D, Sawaya, M.R, Eisenberg, D.S. | | Deposit date: | 2014-05-30 | | Release date: | 2014-08-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Formation of Amyloid Fibers by Monomeric Light-Chain Variable Domains.
J.Biol.Chem., 289, 2014
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4ULV
 | | Cytochrome c prime from Shewanella frigidimarina | | Descriptor: | CYTOCHROME C, CLASS II, GLYCEROL, ... | | Authors: | Manole, A.A, Kekilli, D, Dobbin, P.S, Hough, M.A. | | Deposit date: | 2014-05-14 | | Release date: | 2015-04-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Conformational Control of the Binding of Diatomic Gases to Cytochrome C'.
J.Biol.Inorg.Chem., 20, 2015
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4UIR
 | | Structure of oleate hydratase from Elizabethkingia meningoseptica | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, HEXAETHYLENE GLYCOL, OLEATE HYDRATASE, ... | | Authors: | Pavkov-Keller, T, Hromic, A, Engleder, M, Emmerstorfer, A, Steinkellner, G, Schrempf, S, Wriessnegger, T, Leitner, E, Strohmeier, G.A, Kaluzna, I, Mink, D, Schuermann, M, Wallner, S, Macheroux, P, Pichler, H, Gruber, K. | | Deposit date: | 2015-04-02 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-Based Mechanism of Oleate Hydratase from Elizabethkingia Meningoseptica.
Chembiochem, 16, 2015
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4UMQ
 | | Structure of MELK in complex with inhibitors | | Descriptor: | 3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | | Deposit date: | 2014-05-20 | | Release date: | 2014-10-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Acs Med.Chem.Lett., 6, 2015
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4UMT
 | | Structure of MELK in complex with inhibitors | | Descriptor: | 1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium, DIMETHYL SULFOXIDE, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | | Deposit date: | 2014-05-21 | | Release date: | 2014-10-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure-Based Design of Type II Inhibitors Applied to Maternal Embryonic Leucine Zipper Kinase.
Acs Med.Chem.Lett., 6, 2015
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4UCS
 | | Fragment bound to H.influenza NAD dependent DNA ligase | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide, DNA LIGASE | | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-04 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
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4UCR
 | | Fragment bound to H.influenza NAD dependent DNA ligase | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-hydroxy-2-methylquinoline-6-carboxamide, DNA LIGASE | | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-04 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
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4UCO
 | | Fragment bound to H.influenza NAD dependent DNA ligase | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide, DNA LIGASE | | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-04 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
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4UMU
 | | Structure of MELK in complex with inhibitors | | Descriptor: | (2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | | Deposit date: | 2014-05-21 | | Release date: | 2014-10-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structure-Based Design of Type II Inhibitors Applied to Maternal Embryonic Leucine Zipper Kinase.
Acs Med.Chem.Lett., 6, 2015
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4UFZ
 | | Synthesis of Novel NAD Dependant DNA Ligase Inhibitors via Negishi Cross-Coupling: Development of SAR and Resistance Studies | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 5,7-bis(azanyl)-2-tert-butyl-4-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carbonitrile, DNA LIGASE | | Authors: | Murphy-Benenato, K.E, Boriack-Sjodin, P.A, Martinez-Botella, G, Carcanague, D, Gingipali, L, Gowravaram, M, Harang, J, Hale, M, Ioannidis, G, Jahic, H, Johnstone, M, Kutschke, A, Laganas, V.A, Loch, J, Oguto, H, Patel, S.J. | | Deposit date: | 2015-03-20 | | Release date: | 2015-10-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Negishi Cross-Coupling Enabled Synthesis of Novel Nad(+)-Dependent DNA Ligase Inhibitors and Sar Development.
Bioorg.Med.Chem.Lett., 25, 2015
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4UMP
 | | Structure of MELK in complex with inhibitors | | Descriptor: | 3-(isoquinolin-7-yl)prop-2-yn-1-ol, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | | Deposit date: | 2014-05-20 | | Release date: | 2014-10-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Acs Med.Chem.Lett., 6, 2015
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