1FBZ
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![BU of 1fbz by Molmil](/molmil-images/mine/1fbz) | Structure-based design of a novel, osteoclast-selective, nonpeptide Src SH2 inhibitor with in vivo anti-resorptive activity | Descriptor: | PROTO-ONCOGENE TYROSINE-PROTEIN KINASE LCK, {4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID | Authors: | Shakespeare, W, Yang, M, Bohacek, R, Cerasoli, F, Stebbis, K, Sundaramoorthi, R, Vu, C, Pradeepan, S, Metcalf, C, Haraldson, C, Merry, T, Dalgarno, D, Narula, S, Hatada, M, Lu, X, Van Schravendijk, M.R, Adams, S, Violette, S, Smith, J, Guan, W, Bartlett, C, Herson, J, Iuliucci, J, Weigele, M, Sawyer, T. | Deposit date: | 2000-07-17 | Release date: | 2000-08-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based design of an osteoclast-selective, nonpeptide src homology 2 inhibitor with in vivo antiresorptive activity. Proc.Natl.Acad.Sci.Usa, 97, 2000
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6MJW
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![BU of 6mjw by Molmil](/molmil-images/mine/6mjw) | human cGAS catalytic domain bound with the inhibitor G150 | Descriptor: | 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T. | Deposit date: | 2018-09-23 | Release date: | 2019-05-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.405 Å) | Cite: | Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression. Nat Commun, 10, 2019
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7OA6
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![BU of 7oa6 by Molmil](/molmil-images/mine/7oa6) | Pseudo-atomic model for Hsp26 residues 63 to 214. Please be advised that the target map is not of sufficient resolution to unambiguously position backbone or side chain atoms. This model represents a likely fit. | Descriptor: | Heat shock protein 26 | Authors: | Muehlhofer, M, Peters, C, Kriehuber, T, Kreuzeder, M, Kazman, P, Rodina, N, Reif, B, Haslbeck, M, Weinkauf, S, Buchner, J. | Deposit date: | 2021-04-19 | Release date: | 2021-11-24 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (7.8 Å) | Cite: | Phosphorylation activates the yeast small heat shock protein Hsp26 by weakening domain contacts in the oligomer ensemble. Nat Commun, 12, 2021
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6AX5
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![BU of 6ax5 by Molmil](/molmil-images/mine/6ax5) | RPT1 region of INI1/SNF5/SMARCB1_HUMAN - SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily B member 1. | Descriptor: | SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily B member 1 | Authors: | Girvin, M.E, Cahill, S.M, Harris, R, Cowburn, D, Spira, M, Wu, X, Prakash, R, Bernowitz, M, Almo, S.C, Kalpana, G.V. | Deposit date: | 2017-09-06 | Release date: | 2017-10-18 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | INI1/SMARCB1 Rpt1 domain mimics TAR RNA in binding to integrase to facilitate HIV-1 replication. Nat Commun, 12, 2021
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6YI7
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![BU of 6yi7 by Molmil](/molmil-images/mine/6yi7) | Structure of cathepsin B1 from Schistosoma mansoni (SmCB1) in complex with an azanitrile inhibitor | Descriptor: | 1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea, ACETATE ION, Cathepsin B-like peptidase (C01 family) | Authors: | Jilkova, A, Rezacova, P, Pachl, P, Fanfrlik, J, Rubesova, P, Guetschow, M, Mares, M. | Deposit date: | 2020-04-01 | Release date: | 2020-12-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Azanitrile Inhibitors of the SmCB1 Protease Target Are Lethal to Schistosoma mansoni : Structural and Mechanistic Insights into Chemotype Reactivity. Acs Infect Dis., 7, 2021
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6MJX
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![BU of 6mjx by Molmil](/molmil-images/mine/6mjx) | human cGAS catalytic domain bound with cGAMP | Descriptor: | Cyclic GMP-AMP synthase, ZINC ION, cGAMP | Authors: | Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T. | Deposit date: | 2018-09-23 | Release date: | 2019-05-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression. Nat Commun, 10, 2019
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6MJU
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![BU of 6mju by Molmil](/molmil-images/mine/6mju) | human cGAS catalytic domain bound with the inhibitor G108 | Descriptor: | 1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T. | Deposit date: | 2018-09-22 | Release date: | 2019-05-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression. Nat Commun, 10, 2019
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6PQ1
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![BU of 6pq1 by Molmil](/molmil-images/mine/6pq1) | Structure of the Fremyella diplosiphon OCP1 | Descriptor: | Orange carotenoid-binding protein, beta,beta-carotene-4,4'-dione | Authors: | Sutter, M, Dominguez-Martin, M.A, Bao, H, Kerfeld, C.A. | Deposit date: | 2019-07-08 | Release date: | 2020-05-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Comparative ultrafast spectroscopy and structural analysis of OCP1 and OCP2 from Tolypothrix. Biochim Biophys Acta Bioenerg, 1861, 2020
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7OB3
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![BU of 7ob3 by Molmil](/molmil-images/mine/7ob3) | hSTING in complex with 3',3'-c-di-araAMP | Descriptor: | 3',3'-c-di-araAMP, Stimulator of interferon genes protein | Authors: | Smola, M, Boura, E. | Deposit date: | 2021-04-20 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Enzymatic Synthesis of 3'-5', 3'-5' Cyclic Dinucleotides, Their Binding Properties to the Stimulator of Interferon Genes Adaptor Protein, and Structure/Activity Correlations Biochemistry, 2021
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8JHK
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![BU of 8jhk by Molmil](/molmil-images/mine/8jhk) | Cryo-EM structure of the DOCK5/ELMO1 complex, focused on one protomer | Descriptor: | Dedicator of cytokinesis protein 5, Engulfment and cell motility protein 1 | Authors: | Kukimoto-Niino, M, Katsura, K, Ishizuka-Katsura, Y, Mishima-Tsumagari, C, Yonemochi, M, Inoue, M, Nakagawa, R, Kaushik, R, Zhang, K.Y.J, Shirouzu, M. | Deposit date: | 2023-05-23 | Release date: | 2024-05-29 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (4.76 Å) | Cite: | RhoG facilitates a conformational transition in the guanine nucleotide exchange factor complex DOCK5/ELMO1 to an open state. J.Biol.Chem., 300, 2024
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6Y91
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![BU of 6y91 by Molmil](/molmil-images/mine/6y91) | Crystal structure of malate dehydrogenase from Plasmodium Falciparum in complex with NADH | Descriptor: | Malate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Romero, A.R, Calderone, V, Gentili, M, Lunev, S, Groves, M, Popowicz, G, Domling, A, Sattler, M. | Deposit date: | 2020-03-06 | Release date: | 2021-03-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A fragment-based approach identifies an allosteric pocket that impacts malate dehydrogenase activity. Commun Biol, 4, 2021
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6VN2
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![BU of 6vn2 by Molmil](/molmil-images/mine/6vn2) | USP7 IN COMPLEX WITH LIGAND COMPOUND 18 | Descriptor: | 1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione, ACETATE ION, Ubiquitin carboxyl-terminal hydrolase 7 | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | Deposit date: | 2020-01-29 | Release date: | 2020-04-29 | Last modified: | 2020-06-17 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity. J.Med.Chem., 63, 2020
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6VN3
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![BU of 6vn3 by Molmil](/molmil-images/mine/6vn3) | USP7 IN COMPLEX WITH LIGAND COMPOUND 23 | Descriptor: | 1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione, Ubiquitin carboxyl-terminal hydrolase 7 | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | Deposit date: | 2020-01-29 | Release date: | 2020-04-29 | Last modified: | 2020-06-17 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity. J.Med.Chem., 63, 2020
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5MBA
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![BU of 5mba by Molmil](/molmil-images/mine/5mba) | BINDING MODE OF AZIDE TO FERRIC APLYSIA LIMACINA MYOGLOBIN. CRYSTALLOGRAPHIC ANALYSIS AT 1.9 ANGSTROMS RESOLUTION | Descriptor: | AZIDE ION, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Bolognesi, M, Onesti, S, Gatti, G, Coda, A, Ascenzi, P, Brunori, M. | Deposit date: | 1991-01-14 | Release date: | 1992-07-15 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Binding mode of azide to ferric Aplysia limacina myoglobin. Crystallographic analysis at 1.9 A resolution. J.Mol.Recog., 4, 1991
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6CAE
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![BU of 6cae by Molmil](/molmil-images/mine/6cae) | Crystal structure of the Thermus thermophilus 70S ribosome in complex with NOSO-95179 antibiotic and bound to mRNA and A-, P- and E-site tRNAs at 2.6A resolution | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Pantel, L, Florin, T, Dobosz-Bartoszek, M, Racine, E, Sarciaux, M, Serri, M, Houard, J, Campagne, J.M, Marcia de Figueiredo, R, Midrier, C, Gaudriault, S, Givaudan, A, Lanois, A, Forst, S, Aumelas, A, Cotteaux-Lautard, C, Bolla, J.M, Vingsbo Lundberg, C, Huseby, D, Hughes, D, Villain-Guillot, P, Mankin, A.S, Polikanov, Y.S, Gualtieri, M. | Deposit date: | 2018-01-30 | Release date: | 2018-04-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Odilorhabdins, Antibacterial Agents that Cause Miscoding by Binding at a New Ribosomal Site. Mol. Cell, 70, 2018
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6VN6
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![BU of 6vn6 by Molmil](/molmil-images/mine/6vn6) | USP7 IN COMPLEX WITH LIGAND COMPOUND 14 | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 7, ZINC ION, [(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | Deposit date: | 2020-01-29 | Release date: | 2020-04-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity. J.Med.Chem., 63, 2020
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7OHE
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![BU of 7ohe by Molmil](/molmil-images/mine/7ohe) | A self-complementary DNA dodecamer duplex contaning 5-hydroxymethylcitosine | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*TP*CP*GP*AP*CP*GP*CP*G)-3') | Authors: | Battistini, F, Dans, P.D, Terrazas, M, Castellazzi, C.L, Portella, G, Labrador, M, Villegas, N, Brun-Heath, I, Gonzalez, C, Orozco, M. | Deposit date: | 2021-05-10 | Release date: | 2021-11-03 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | The Impact of the HydroxyMethylCytosine epigenetic signature on DNA structure and function. Plos Comput.Biol., 17, 2021
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7OHM
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![BU of 7ohm by Molmil](/molmil-images/mine/7ohm) | A self-complementary DNA dodecamer duplex contaning 5-hydroxymethylcitosine | Descriptor: | DNA (5'-D(*CP*GP*AP*(DH)P*GP*TP*CP*G)-3') | Authors: | Battistini, F, Dans, P.D, Terrazas, M, Castellazzi, C.L, Portella, G, Labrador, M, Villegas, N, Brun-Heath, I, Gonzalez, C, Orozco, M. | Deposit date: | 2021-05-11 | Release date: | 2021-11-03 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | The Impact of the HydroxyMethylCytosine epigenetic signature on DNA structure and function. Plos Comput.Biol., 17, 2021
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7OHJ
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![BU of 7ohj by Molmil](/molmil-images/mine/7ohj) | A self-complementary DNA dodecamer duplex contaning 5-hydroxymethylcitosine | Descriptor: | DNA (5'-D(*CP*GP*AP*CP*GP*TP*CP*G)-3') | Authors: | Battistini, F, Dans, P.D, Terrazas, M, Castellazzi, C.L, Portella, G, Labrador, M, Villegas, N, Brun-Heath, I, Gonzalez, C, Orozco, M. | Deposit date: | 2021-05-11 | Release date: | 2021-11-03 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | The Impact of the HydroxyMethylCytosine epigenetic signature on DNA structure and function. Plos Comput.Biol., 17, 2021
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7OGV
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![BU of 7ogv by Molmil](/molmil-images/mine/7ogv) | A self-complementary DNA dodecamer duplex contaning 5-hydroxymethylcitosine | Descriptor: | DNA (5'-D(*(P*GP*CP*GP*TP*(DH)P*GP*AP*CP*GP*CP*G-3') | Authors: | Battistini, F, Dans, P.D, Terrazas, M, Castellazzi, C.L, Portella, G, Labrador, M, Villegas, N, Brun-Heath, I, Gonzalez, C, Orozco, M. | Deposit date: | 2021-05-07 | Release date: | 2021-11-03 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | The Impact of the HydroxyMethylCytosine epigenetic signature on DNA structure and function. Plos Comput.Biol., 17, 2021
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6VN5
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![BU of 6vn5 by Molmil](/molmil-images/mine/6vn5) | USP7 IN COMPLEX WITH LIGAND COMPOUND 7 | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 7, [(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | Deposit date: | 2020-01-29 | Release date: | 2020-04-29 | Last modified: | 2020-06-10 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity. J.Med.Chem., 63, 2020
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7OWG
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![BU of 7owg by Molmil](/molmil-images/mine/7owg) | human DEPTOR in a complex with mutant human mTORC1 A1459P | Descriptor: | DEP domain-containing mTOR-interacting protein, Regulatory-associated protein of mTOR, Serine/threonine-protein kinase mTOR, ... | Authors: | Heimhalt, M, Berndt, A, Wagstaff, J, Anandapadamanaban, M, Perisic, O, Maslen, S, McLaughlin, S, Yu, W.-H, Masson, G.R, Boland, A, Ni, X, Yamashita, K, Murshudov, G.N, Skehel, M, Freund, S.M, Williams, R.L. | Deposit date: | 2021-06-18 | Release date: | 2021-09-08 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (4.7 Å) | Cite: | Bipartite binding and partial inhibition links DEPTOR and mTOR in a mutually antagonistic embrace. Elife, 10, 2021
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7ONS
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![BU of 7ons by Molmil](/molmil-images/mine/7ons) | PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16) | Descriptor: | 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | Deposit date: | 2021-05-25 | Release date: | 2021-09-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs. J.Med.Chem., 64, 2021
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7OX8
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![BU of 7ox8 by Molmil](/molmil-images/mine/7ox8) | Target-bound SpCas9 complex with TRAC full RNA guide | Descriptor: | CRISPR-associated endonuclease Cas9/Csn1, MAGNESIUM ION, POTASSIUM ION, ... | Authors: | Donohoue, P, Pacesa, M, Lau, E, Vidal, B, Irby, M.J, Nyer, D.B, Rotstein, T, Banh, L, Toh, M.T, Gibson, J, Kohrs, B, Baek, K, Owen, A.L.G, Slorach, E.M, van Overbeek, M, Fuller, C.K, May, A.P, Jinek, M, Cameron, P. | Deposit date: | 2021-06-22 | Release date: | 2021-09-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Conformational control of Cas9 by CRISPR hybrid RNA-DNA guides mitigates off-target activity in T cells. Mol.Cell, 81, 2021
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7OXA
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![BU of 7oxa by Molmil](/molmil-images/mine/7oxa) | Target-bound SpCas9 complex with AAVS1 chimeric RNA-DNA guide | Descriptor: | AAVS1 non-target DNA strand, AAVS1 target DNA strand, CRISPR-associated endonuclease Cas9/Csn1, ... | Authors: | Donohoue, P, Pacesa, M, Lau, E, Vidal, B, Irby, M.J, Nyer, D.B, Rotstein, T, Banh, L, Toh, M.T, Gibson, J, Kohrs, B, Baek, K, Owen, A.L.G, Slorach, E.M, van Overbeek, M, Fuller, C.K, May, A.P, Jinek, M, Cameron, P. | Deposit date: | 2021-06-22 | Release date: | 2021-09-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Conformational control of Cas9 by CRISPR hybrid RNA-DNA guides mitigates off-target activity in T cells. Mol.Cell, 81, 2021
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