4QTB
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![BU of 4qtb by Molmil](/molmil-images/mine/4qtb) | Structure of human ERK1 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Chaikuad, A, Keates, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2014-07-07 | Release date: | 2014-07-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics. Nat.Chem.Biol., 10, 2014
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6MRQ
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![BU of 6mrq by Molmil](/molmil-images/mine/6mrq) | Structure of ToPI1 inhibitor from Tityus obscurus scorpion venom in complex with trypsin | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | Authors: | Fernandes, J.C, Mourao, C.B.F, Schwartz, E.F, Barbosa, J.A.R.G. | Deposit date: | 2018-10-15 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.288 Å) | Cite: | Head-to-Tail Cyclization after Interaction with Trypsin: A Scorpion Venom Peptide that Resembles Plant Cyclotides. J.Med.Chem., 63, 2020
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6MV0
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![BU of 6mv0 by Molmil](/molmil-images/mine/6mv0) | CO-bound Sperm Whale Myoglobin, room temperature structure solved by serial 5degree oscillation crystallography | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Finke, A.D, Wierman, J.L, Pare-Labrosse, O, Sarrachini, A, Besaw, J, Mehrabi, P, Gruner, S.M, Miller, R.J.D. | Deposit date: | 2018-10-24 | Release date: | 2019-03-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Fixed-target serial oscillation crystallography at room temperature. IUCrJ, 6, 2019
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6N3D
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![BU of 6n3d by Molmil](/molmil-images/mine/6n3d) | Structure of HIV Tat-specific factor 1 U2AF Homology Motif (APO-State) | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Loerch, S, Jenkins, J.L, Kielkopf, C.L. | Deposit date: | 2018-11-15 | Release date: | 2019-01-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | The pre-mRNA splicing and transcription factor Tat-SF1 is a functional partner of the spliceosome SF3b1 subunit via a U2AF homology motif interface. J. Biol. Chem., 294, 2019
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6N3L
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![BU of 6n3l by Molmil](/molmil-images/mine/6n3l) | Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents | Descriptor: | N-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-5-yl)oxy]pyrimidin-4-yl}cyclopropanecarboxamide, eIF-2-alpha kinase GCN2,eIF-2-alpha kinase GCN2 | Authors: | Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R. | Deposit date: | 2018-11-15 | Release date: | 2019-10-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode. Acs Med.Chem.Lett., 10, 2019
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4R21
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![BU of 4r21 by Molmil](/molmil-images/mine/4r21) | Zebra fish cytochrome P450 17A2 with Progesterone | Descriptor: | Cytochrome P450 family 17 polypeptide 2, PROGESTERONE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Pallan, P.S, Egli, M. | Deposit date: | 2014-08-08 | Release date: | 2014-12-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural and Kinetic Basis of Steroid 17 alpha, 20-Lyase Activity in Teleost Fish Cytochrome P450 17A1 and Its Absence in Cytochrome P450 17A2. J.Biol.Chem., 290, 2015
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6N4D
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![BU of 6n4d by Molmil](/molmil-images/mine/6n4d) | The crystal structure of neuramindase from A/canine/IL/11613/2015 (H3N2) influenza virus. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Yang, H, Stevens, J. | Deposit date: | 2018-11-19 | Release date: | 2019-01-30 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Assessment of Molecular, Antigenic, and Pathological Features of Canine Influenza A(H3N2) Viruses That Emerged in the United States. J. Infect. Dis., 216, 2017
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4R9W
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![BU of 4r9w by Molmil](/molmil-images/mine/4r9w) | Crystal structure of platelet factor 4 complexed with fondaparinux | Descriptor: | 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside, Platelet factor 4 | Authors: | Cai, Z, Zhu, Z, Liu, Q, Greene, M.I. | Deposit date: | 2014-09-08 | Release date: | 2015-12-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Atomic description of the immune complex involved in heparin-induced thrombocytopenia. Nat Commun, 6, 2015
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6N2K
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![BU of 6n2k by Molmil](/molmil-images/mine/6n2k) | Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C | Descriptor: | 1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Vigers, G.P. | Deposit date: | 2018-11-13 | Release date: | 2018-12-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity. ACS Med Chem Lett, 9, 2018
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4RBL
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![BU of 4rbl by Molmil](/molmil-images/mine/4rbl) | Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives | Descriptor: | 1,4,5,8-tetrahydroxyanthracene-9,10-dione, Serine/threonine-protein kinase pim-1 | Authors: | Zhang, W, Wan, X, Huang, N. | Deposit date: | 2014-09-12 | Release date: | 2015-03-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives To be Published, 2014
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6MKV
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![BU of 6mkv by Molmil](/molmil-images/mine/6mkv) | |
6N4U
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![BU of 6n4u by Molmil](/molmil-images/mine/6n4u) | MicroED structure of Proteinase K at 2.75A resolution from a single milled crystal. | Descriptor: | CALCIUM ION, Proteinase K, SULFATE ION | Authors: | Martynowycz, M.W, Zhao, W, Hattne, J, Jensen, G.J, Gonen, T. | Deposit date: | 2018-11-20 | Release date: | 2019-02-06 | Last modified: | 2023-10-11 | Method: | ELECTRON CRYSTALLOGRAPHY (2.75 Å) | Cite: | Collection of Continuous Rotation MicroED Data from Ion Beam-Milled Crystals of Any Size. Structure, 27, 2019
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6MQD
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![BU of 6mqd by Molmil](/molmil-images/mine/6mqd) | Myotoxin II from Bothrops moojeni complexed with Rosmarinic Acid | Descriptor: | (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid, Basic phospholipase A2 homolog 2 | Authors: | Salvador, G.H.M, Fontes, M.R.M. | Deposit date: | 2018-10-09 | Release date: | 2019-03-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Search for efficient inhibitors of myotoxic activity induced by ophidian phospholipase A2-like proteins using functional, structural and bioinformatics approaches. Sci Rep, 9, 2019
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4R2P
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![BU of 4r2p by Molmil](/molmil-images/mine/4r2p) | Wilms Tumor Protein (WT1) zinc fingers in complex with hydroxymethylated DNA | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*GP*CP*GP*TP*GP*GP*GP*(5HC)P*GP*T)-3'), DNA (5'-D(*TP*AP*(5HC)P*GP*CP*CP*CP*AP*CP*GP*C)-3'), ... | Authors: | Hashimoto, H, Olanrewaju, Y.O, Zheng, Y, Wilson, G.G, Zhang, X, Cheng, X. | Deposit date: | 2014-08-12 | Release date: | 2014-10-08 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.788 Å) | Cite: | Wilms tumor protein recognizes 5-carboxylcytosine within a specific DNA sequence. Genes Dev., 28, 2014
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6ML3
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![BU of 6ml3 by Molmil](/molmil-images/mine/6ml3) | ZBTB24 Zinc Fingers 4-8 with 19+1mer DNA Oligonucleotide (Sequence 2) | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*CP*GP*CP*AP*GP*GP*TP*CP*CP*TP*GP*GP*AP*AP*GP*CP*TP*AP*A)-3'), DNA (5'-D(*TP*TP*TP*AP*GP*CP*TP*TP*CP*CP*AP*GP*GP*AP*CP*CP*TP*GP*CP*G)-3'), ... | Authors: | Horton, J.R, Cheng, X, Ren, R. | Deposit date: | 2018-09-26 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.683 Å) | Cite: | Structural basis of specific DNA binding by the transcription factor ZBTB24. Nucleic Acids Res., 47, 2019
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4R3C
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![BU of 4r3c by Molmil](/molmil-images/mine/4r3c) | Crystal structure of p38 alpha MAP kinase in complex with a novel isoform selective drug candidate | Descriptor: | 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, 6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine, CHLORIDE ION, ... | Authors: | Grum-Tokars, V.L, Minasov, G, Roy, S.M, Anderson, W.F, Watterson, D.M. | Deposit date: | 2014-08-14 | Release date: | 2015-02-25 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Targeting human central nervous system protein kinases: An isoform selective p38 alpha MAPK inhibitor that attenuates disease progression in Alzheimer's disease mouse models. ACS Chem Neurosci, 6, 2015
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4QTA
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![BU of 4qta by Molmil](/molmil-images/mine/4qta) | Structure of human ERK2 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, ... | Authors: | Chaikuad, A, Savitsky, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2014-07-07 | Release date: | 2014-07-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics. Nat.Chem.Biol., 10, 2014
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6MNH
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![BU of 6mnh by Molmil](/molmil-images/mine/6mnh) | ULK1 Unc-51 like autophagy activating kinase in complex with inhibitor BTC | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide, ... | Authors: | Hendle, J, Sauder, J.M, Hickey, M.J, Rauch, C.T, Maletic, M, Schwinn, K.D. | Deposit date: | 2018-10-01 | Release date: | 2019-03-27 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Idea2Data: Toward a New Paradigm for Drug Discovery. Acs Med.Chem.Lett., 10, 2019
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4R95
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![BU of 4r95 by Molmil](/molmil-images/mine/4r95) | BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino)quinolin-1-ium | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | Deposit date: | 2014-09-03 | Release date: | 2014-11-05 | Last modified: | 2014-12-17 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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6MQX
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![BU of 6mqx by Molmil](/molmil-images/mine/6mqx) | |
6MV6
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![BU of 6mv6 by Molmil](/molmil-images/mine/6mv6) | Crystal structure of RNAse 6 | Descriptor: | PHOSPHATE ION, Ribonuclease K6 | Authors: | Couture, J.-F, Doucet, N. | Deposit date: | 2018-10-24 | Release date: | 2019-11-13 | Last modified: | 2020-05-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Insights into Structural and Dynamical Changes Experienced by Human RNase 6 upon Ligand Binding. Biochemistry, 59, 2020
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4RC3
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![BU of 4rc3 by Molmil](/molmil-images/mine/4rc3) | |
6MS9
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![BU of 6ms9 by Molmil](/molmil-images/mine/6ms9) | GDP-bound KRAS P34R mutant | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | Authors: | Bera, A.K, Westover, K.D. | Deposit date: | 2018-10-16 | Release date: | 2020-04-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | GTP hydrolysis is modulated by Arg34 in the RASopathy-associated KRASP34R. Birth Defects Res, 112, 2020
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4R0B
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![BU of 4r0b by Molmil](/molmil-images/mine/4r0b) | Structure of dimeric human glycodelin | Descriptor: | Glycodelin | Authors: | Schiefner, A, Skerra, A. | Deposit date: | 2014-07-30 | Release date: | 2014-12-10 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | The dimeric crystal structure of the human fertility lipocalin glycodelin reveals a protein scaffold for the presentation of complex glycans. Biochem.J., 466, 2015
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4R2A
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![BU of 4r2a by Molmil](/molmil-images/mine/4r2a) | Egr1/Zif268 zinc fingers in complex with methylated DNA | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*GP*CP*GP*TP*GP*GP*GP*(5CM)P*GP*T)-3'), DNA (5'-D(*TP*AP*(5CM)P*GP*CP*CP*CP*AP*CP*GP*C)-3'), ... | Authors: | Hashimoto, H, Olanrewaju, Y.O, Zheng, Y, Wilson, G.G, Zhang, X, Cheng, X. | Deposit date: | 2014-08-11 | Release date: | 2014-10-08 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.591 Å) | Cite: | Wilms tumor protein recognizes 5-carboxylcytosine within a specific DNA sequence. Genes Dev., 28, 2014
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