4QA9
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![BU of 4qa9 by Molmil](/molmil-images/mine/4qa9) | Ensemble refinement of an epoxide hydrolase from Streptomyces carzinostaticus subsp. neocarzinostaticus. | Descriptor: | 1,2-ETHANEDIOL, Epoxide hydrolase, SULFATE ION | Authors: | Wang, F, Tan, K, Bigelow, L, Clancy, S, Babnigg, G, Bingman, C.A, Yennamalli, R, Lohman, J, Ma, M, Shen, B, Joachimiak, A, Phillips Jr, G.N, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | Deposit date: | 2014-05-02 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Ensemble refinement of an epoxide hydrolase from Streptomyces carzinostaticus subsp. neocarzinostaticus. To be Published
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7OED
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![BU of 7oed by Molmil](/molmil-images/mine/7oed) | Crystal structure of the human METTL3-METTL14 complex with compound UOZ019a | Descriptor: | 4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | Deposit date: | 2021-05-03 | Release date: | 2021-10-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au, 2023
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3QTS
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![BU of 3qts by Molmil](/molmil-images/mine/3qts) | CDK2 in complex with inhibitor RC-2-12 | Descriptor: | Cyclin-dependent kinase 2, [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](3-methoxyphenyl)methanone | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-02-23 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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5IUB
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![BU of 5iub by Molmil](/molmil-images/mine/5iub) | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12x at 2.1A resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | Deposit date: | 2016-03-17 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength. J.Med.Chem., 59, 2016
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7OEJ
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![BU of 7oej by Molmil](/molmil-images/mine/7oej) | Crystal structure of the human METTL3-METTL14 complex with compound UOZ090 | Descriptor: | 4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3R)-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | Deposit date: | 2021-05-03 | Release date: | 2021-10-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au, 2023
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7OEH
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![BU of 7oeh by Molmil](/molmil-images/mine/7oeh) | Crystal structure of the human METTL3-METTL14 complex with compound UOZ059b | Descriptor: | 4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3S)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | Deposit date: | 2021-05-03 | Release date: | 2021-10-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au, 2023
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2JBH
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![BU of 2jbh by Molmil](/molmil-images/mine/2jbh) | Human phosphoribosyl transferase domain containing 1 | Descriptor: | CALCIUM ION, GUANOSINE-5'-MONOPHOSPHATE, PHOSPHATE ION, ... | Authors: | Welin, M, Stenmark, P, Arrowsmith, C, Berglund, H, Busam, R, Collins, R, Edwards, A, Eklund, H, Ericsson, U.B, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Hallberg, B.M, Holmberg Schiavone, L, Hogbom, M, Johansson, I, Karlberg, T, Kotenyova, T, Moche, M, Nilsson, M.E, Nyman, T, Ogg, D, Persson, C, Sagemark, J, Sundstrom, M, Uppenberg, J, Thorsell, A.G, Van Den Berg, S, Weigelt, J, Nordlund, P. | Deposit date: | 2006-12-07 | Release date: | 2006-12-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural and Functional Studies of the Human Phosphoribosyltransferase Domain Containing Protein 1. FEBS J., 277, 2010
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7OEG
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![BU of 7oeg by Molmil](/molmil-images/mine/7oeg) | Crystal structure of the human METTL3-METTL14 complex with compound UOZ040b | Descriptor: | (R)-4-((2-azaspiro[3.3]heptan-2-yl)methyl)-N-((1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)benzamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | Deposit date: | 2021-05-03 | Release date: | 2021-10-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au, 2023
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7OEM
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![BU of 7oem by Molmil](/molmil-images/mine/7oem) | Crystal structure of the human METTL3-METTL14 complex with compound UOZ120 | Descriptor: | 4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide, ACETATE ION, MAGNESIUM ION, ... | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | Deposit date: | 2021-05-03 | Release date: | 2021-10-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au, 2023
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5IU7
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![BU of 5iu7 by Molmil](/molmil-images/mine/5iu7) | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12c at 1.9A resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine, ... | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | Deposit date: | 2016-03-17 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength. J.Med.Chem., 59, 2016
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7O2R
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![BU of 7o2r by Molmil](/molmil-images/mine/7o2r) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with ITF3985 | Descriptor: | 3,5-bis(fluoranyl)-~{N}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]benzamide, DI(HYDROXYETHYL)ETHER, Histone deacetylase 6, ... | Authors: | Zrubek, K, Sandrone, G, Cukier, C.D, Stevenazzi, A. | Deposit date: | 2021-03-31 | Release date: | 2021-10-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Role of Fluorination in the Histone Deacetylase 6 (HDAC6) Selectivity of Benzohydroxamate-Based Inhibitors. Acs Med.Chem.Lett., 12, 2021
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2JLR
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![BU of 2jlr by Molmil](/molmil-images/mine/2jlr) | Dengue virus 4 NS3 helicase in complex with AMPPNP | Descriptor: | MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SERINE PROTEASE SUBUNIT NS3 | Authors: | Luo, D.H, Xu, T, Watson, R.P, Becker, D.S, Sampath, A, Jahnke, W, Yeong, S.S, Wang, C.H, Lim, S.P, Vasudevan, S.G, Lescar, J. | Deposit date: | 2008-09-15 | Release date: | 2008-11-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Insights Into RNA Unwinding and ATP Hydrolysis by the Flavivirus Ns3 Protein. Embo J., 27, 2008
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5J8H
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![BU of 5j8h by Molmil](/molmil-images/mine/5j8h) | Structure of calmodulin in a complex with a peptide derived from a calmodulin-dependent kinase | Descriptor: | CALCIUM ION, Calmodulin, Eukaryotic elongation factor 2 kinase | Authors: | Alphonse, S, Lee, K, Piserchio, A, Tavares, C.D.J, Giles, D.H, Wellmann, R.M, Dalby, K.N, Ghose, R. | Deposit date: | 2016-04-07 | Release date: | 2016-09-07 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural Basis for the Recognition of Eukaryotic Elongation Factor 2 Kinase by Calmodulin. Structure, 24, 2016
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3QTX
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![BU of 3qtx by Molmil](/molmil-images/mine/3qtx) | CDK2 in complex with inhibitor RC-2-35 | Descriptor: | 4-{[4-amino-5-(3-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-02-23 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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2JLY
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![BU of 2jly by Molmil](/molmil-images/mine/2jly) | Dengue virus 4 NS3 helicase in complex with ssRNA and ADP-Phosphate | Descriptor: | 5'-R(*AP*GP*AP*CP*UP*AP*AP*CP*AP*AP*CP*U)-3', ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, ... | Authors: | Luo, D.H, Xu, T, Watson, R.P, Becker, D.S, Sampath, A, Jahnke, W, Yeong, S.S, Wang, C.H, Lim, S.P, Vasudevan, S.G, Lescar, J. | Deposit date: | 2008-09-15 | Release date: | 2008-11-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Insights Into RNA Unwinding and ATP Hydrolysis by the Flavivirus Ns3 Protein. Embo J., 27, 2008
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7OJT
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![BU of 7ojt by Molmil](/molmil-images/mine/7ojt) | Crystal structure of unliganded PatA, a membrane associated acyltransferase from Mycobacterium smegmatis | Descriptor: | GLYCEROL, Phosphatidylinositol mannoside acyltransferase | Authors: | Anso, I, Wang, L, Marina, A, Paez-Perez, E.D, Perrone, S, Lowary, T.L, Trastoy, B, Guerin, M.E. | Deposit date: | 2021-05-17 | Release date: | 2021-10-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.67 Å) | Cite: | Molecular ruler mechanism and interfacial catalysis of the integral membrane acyltransferase PatA. Sci Adv, 7, 2021
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4Q8M
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![BU of 4q8m by Molmil](/molmil-images/mine/4q8m) | |
7O2P
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![BU of 7o2p by Molmil](/molmil-images/mine/7o2p) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with ITF3756 | Descriptor: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zrubek, K, Sandrone, G, Cukier, C.D, Stevenazzi, A. | Deposit date: | 2021-03-31 | Release date: | 2021-10-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Role of Fluorination in the Histone Deacetylase 6 (HDAC6) Selectivity of Benzohydroxamate-Based Inhibitors. Acs Med.Chem.Lett., 12, 2021
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5JLD
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![BU of 5jld by Molmil](/molmil-images/mine/5jld) | |
4QAE
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![BU of 4qae by Molmil](/molmil-images/mine/4qae) | |
2BYV
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![BU of 2byv by Molmil](/molmil-images/mine/2byv) | |
5IY5
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![BU of 5iy5 by Molmil](/molmil-images/mine/5iy5) | Electron transfer complex of cytochrome c and cytochrome c oxidase at 2.0 angstrom resolution | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Shimada, S, Baba, J, Aoe, S, Shimada, A, Yamashita, E, Tsukihara, T. | Deposit date: | 2016-03-24 | Release date: | 2017-01-11 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Complex structure of cytochrome c-cytochrome c oxidase reveals a novel protein-protein interaction mode EMBO J., 36, 2017
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4QDN
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![BU of 4qdn by Molmil](/molmil-images/mine/4qdn) | Crystal Structure of the endo-beta-N-acetylglucosaminidase from Thermotoga maritima | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Flagellar protein FlgJ [peptidoglycan hydrolase], PHOSPHATE ION | Authors: | Lipski, A, Nurizzo, D, Bourne, Y, Vincent, F. | Deposit date: | 2014-05-14 | Release date: | 2014-11-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural and biochemical characterization of the beta-N-acetylglucosaminidase from Thermotoga maritima: Toward rationalization of mechanistic knowledge in the GH73 family. Glycobiology, 25, 2015
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5J0N
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![BU of 5j0n by Molmil](/molmil-images/mine/5j0n) | Lambda excision HJ intermediate | Descriptor: | Excisionase, Integrase, Integration host factor subunit alpha, ... | Authors: | Van Duyne, G, Grigorieff, N, Landy, A. | Deposit date: | 2016-03-28 | Release date: | 2017-02-08 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (11 Å) | Cite: | Structure of a Holliday junction complex reveals mechanisms governing a highly regulated DNA transaction. Elife, 5, 2016
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7NV1
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![BU of 7nv1 by Molmil](/molmil-images/mine/7nv1) | Human Pol Kappa holoenzyme with Ub-PCNA | Descriptor: | DNA Primer, DNA Template, DNA polymerase kappa, ... | Authors: | Lancey, C, De Biasio, A, Hamdan, S.M. | Deposit date: | 2021-03-15 | Release date: | 2021-11-03 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (6.4 Å) | Cite: | Cryo-EM structure of human Pol kappa bound to DNA and mono-ubiquitylated PCNA. Nat Commun, 12, 2021
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