5C24
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![BU of 5c24 by Molmil](/molmil-images/mine/5c24) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-((4-((4-cyanophenyl)amino)-1,3,5-triazin-2-yl)amino)-6,8-dimethylindolizine-2-carbonitrile (JLJ605), a non-nucleoside inhibitor | Descriptor: | 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2015-06-15 | Release date: | 2015-07-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 25, 2015
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6RAV
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![BU of 6rav by Molmil](/molmil-images/mine/6rav) | Complement factor B protease domain in complex with the reversible inhibitor 4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid | Descriptor: | 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ... | Authors: | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | Deposit date: | 2019-04-08 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases. Proc.Natl.Acad.Sci.USA, 116, 2019
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5KEL
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![BU of 5kel by Molmil](/molmil-images/mine/5kel) | EBOV GP in complex with variable Fab domains of IgGs c2G4 and c13C6 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ebola surface glycoprotein, ... | Authors: | Pallesen, J, Murin, C.D, de Val, N, Cottrell, C.A, Hastie, K.M, Turner, H.L, Fusco, M.L, Flyak, A.I, Zeitlin, L, Crowe Jr, J.E, Andersen, K.G, Saphire, E.O, Ward, A.B. | Deposit date: | 2016-06-09 | Release date: | 2016-09-07 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Structures of Ebola virus GP and sGP in complex with therapeutic antibodies. Nat Microbiol, 1, 2016
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5KEN
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![BU of 5ken by Molmil](/molmil-images/mine/5ken) | EBOV GP in complex with variable Fab domains of IgGs c4G7 and c13C6 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ebola surface glycoprotein, ... | Authors: | Pallesen, J, Murin, C.D, de Val, N, Cottrell, C.A, Hastie, K.M, Turner, H.L, Fusco, M.L, Flyak, A.I, Zeitlin, L, Crowe Jr, J.E, Andersen, K.G, Saphire, E.O, Ward, A.B. | Deposit date: | 2016-06-09 | Release date: | 2016-09-07 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Structures of Ebola virus GP and sGP in complex with therapeutic antibodies. Nat Microbiol, 1, 2016
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6QMT
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![BU of 6qmt by Molmil](/molmil-images/mine/6qmt) | Complement factor D in complex with the inhibitor 2-(2-(3'-(aminomethyl)-[1,1'-biphenyl]-3-carboxamido)phenyl)acetic acid | Descriptor: | 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, Complement factor D | Authors: | Karki, R, Powers, J, Mainolfi, N, Anderson, K, Belanger, D, Liu, D, Jendza, K, Gelin, C.F, Solovay, C, Mac Sweeeny, A, Delgado, O, Crowley, M, Liao, S.-M, Argikar, U.A, Flohr, S, La Bonte, L.R, Lorthiois, E.L, Vulpetti, A, Cumin, F, Brown, A, Adams, C, Jaffee, B, Mogi, M. | Deposit date: | 2019-02-08 | Release date: | 2019-04-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway. J.Med.Chem., 62, 2019
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8UR9
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![BU of 8ur9 by Molmil](/molmil-images/mine/8ur9) | Crystal Structure of the SARS-CoV-2 Main Protease in Complex with Compound 61 | Descriptor: | (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione, 3C-like proteinase nsp5 | Authors: | Papini, C, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2023-10-25 | Release date: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Proof-of-concept studies with a computationally designed M pro inhibitor as a synergistic combination regimen alternative to Paxlovid. Proc.Natl.Acad.Sci.USA, 121, 2024
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6DTX
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![BU of 6dtx by Molmil](/molmil-images/mine/6dtx) | Wildtype HIV-1 Reverse Transcriptase in complex with JLJ 578 | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile, GLYCEROL, Reverse transcriptase/ribonuclease H, ... | Authors: | Sasaki, T, Gannam, Z.T.K, Anderson, K.S, Jorgensen, W.L, Lee, W. | Deposit date: | 2018-06-18 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.327 Å) | Cite: | Molecular and cellular studies evaluating a potent 2-cyanoindolizine catechol diether NNRTI targeting wildtype and Y181C mutant HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 29, 2019
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6DTW
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![BU of 6dtw by Molmil](/molmil-images/mine/6dtw) | HIV-1 Reverse Transcriptase Y181C Mutant in complex with JLJ 578 | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Sasaki, T, Gannam, Z.T.K, Anderson, K.S, Jorgensen, W.L, Lee, W. | Deposit date: | 2018-06-18 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.742 Å) | Cite: | Molecular and cellular studies evaluating a potent 2-cyanoindolizine catechol diether NNRTI targeting wildtype and Y181C mutant HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 29, 2019
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4KKO
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![BU of 4kko by Molmil](/molmil-images/mine/4kko) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((4-methoxy-6-(2-morpholinoethoxy)-1,3,5-triazin-2-yl)amino)-2-((3-methylbut-2-en-1-yl)oxy)benzonitrile (JLJ513), a non-nucleoside inhibitor | Descriptor: | 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2013-05-06 | Release date: | 2013-08-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Extension into the entrance channel of HIV-1 reverse transcriptase-Crystallography and enhanced solubility. Bioorg.Med.Chem.Lett., 23, 2013
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2V1K
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![BU of 2v1k by Molmil](/molmil-images/mine/2v1k) | Crystal structure of ferrous deoxymyoglobin at pH 6.8 | Descriptor: | GLYCEROL, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hersleth, H.-P, Gorbitz, C.H, Andersson, K.K. | Deposit date: | 2007-05-24 | Release date: | 2007-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Crystallographic and Spectroscopic Studies of Peroxide-Derived Myoglobin Compound II and Occurrence of Protonated Fe(Iv)-O J.Biol.Chem., 282, 2007
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2V1H
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![BU of 2v1h by Molmil](/molmil-images/mine/2v1h) | Crystal structure of radiation-induced metmyoglobin - aqua ferrous myoglobin at pH 5.2 | Descriptor: | GLYCEROL, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hersleth, H.-P, Gorbitz, C.H, Andersson, K.K. | Deposit date: | 2007-05-24 | Release date: | 2007-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystallographic and Spectroscopic Studies of Peroxide-Derived Myoglobin Compound II and Occurrence of Protonated Fe(Iv)-O J.Biol.Chem., 282, 2007
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2V1G
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![BU of 2v1g by Molmil](/molmil-images/mine/2v1g) | Crystal structure of radiation-induced myoglobin compound II - intermediate H at pH 5.2 | Descriptor: | GLYCEROL, HYDROXIDE ION, MYOGLOBIN, ... | Authors: | Hersleth, H.-P, Dalhus, B, Gorbitz, C.H, Andersson, K.K. | Deposit date: | 2007-05-24 | Release date: | 2007-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Crystallographic and Spectroscopic Studies of Peroxide-Derived Myoglobin Compound II and Occurrence of Protonated Fe(Iv)-O J.Biol.Chem., 282, 2007
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2V1J
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![BU of 2v1j by Molmil](/molmil-images/mine/2v1j) | Crystal structure of radiation-induced metmyoglobin - aqua ferrous myoglobin at pH 8.7 | Descriptor: | GLYCEROL, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hersleth, H.-P, Gorbitz, C.H, Andersson, K.K. | Deposit date: | 2007-05-24 | Release date: | 2007-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystallographic and Spectroscopic Studies of Peroxide-Derived Myoglobin Compound II and Occurrence of Protonated Fe(Iv)-O J.Biol.Chem., 282, 2007
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2V1I
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![BU of 2v1i by Molmil](/molmil-images/mine/2v1i) | Crystal structure of radiation-induced metmyoglobin - aqua ferrous myoglobin at pH 6.8 | Descriptor: | GLYCEROL, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hersleth, H.-P, Gorbitz, C.H, Andersson, K.K. | Deposit date: | 2007-05-24 | Release date: | 2007-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystallographic and Spectroscopic Studies of Peroxide-Derived Myoglobin Compound II and Occurrence of Protonated Fe(Iv)-O J.Biol.Chem., 282, 2007
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2VLX
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![BU of 2vlx by Molmil](/molmil-images/mine/2vlx) | Crystal structure of peroxymyoglobin generated by cryoradiolytic reduction of myoglobin compound III | Descriptor: | GLYCEROL, HYDROGEN PEROXIDE, MYOGLOBIN, ... | Authors: | Hersleth, H.-P, Gorbitz, C.H, Andersson, K.K. | Deposit date: | 2008-01-20 | Release date: | 2009-02-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | The Crystal Structure of Peroxymyoglobin Generated Through Cryoradiolytic Reduction of Myoglobin Compound III During Data Collection. Biochem.J., 412, 2008
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2V1E
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![BU of 2v1e by Molmil](/molmil-images/mine/2v1e) | Crystal structure of radiation-induced myoglobin compound II - intermediate H at pH 6.8 | Descriptor: | GLYCEROL, HYDROXIDE ION, MYOGLOBIN, ... | Authors: | Hersleth, H.-P, Gorbitz, C.H, Andersson, K.K. | Deposit date: | 2007-05-23 | Release date: | 2007-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystallographic and Spectroscopic Studies of Peroxide-Derived Myoglobin Compound II and Occurrence of Protonated Fe(Iv)-O J.Biol.Chem., 282, 2007
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2VLZ
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![BU of 2vlz by Molmil](/molmil-images/mine/2vlz) | Crystal structure of peroxymyoglobin generated by cryoradiolytic reduction of myoglobin compound III | Descriptor: | GLYCEROL, HYDROGEN PEROXIDE, MYOGLOBIN, ... | Authors: | Hersleth, H.-P, Gorbitz, C.H, Andersson, K.K. | Deposit date: | 2008-01-20 | Release date: | 2008-01-29 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The Crystal Structure of Peroxymyoglobin Generated Through Cryoradiolytic Reduction of Myoglobin Compound III During Data Collection. Biochem.J., 412, 2008
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2V1F
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![BU of 2v1f by Molmil](/molmil-images/mine/2v1f) | Crystal structure of radiation-induced myoglobin compound II - intermediate H at pH 8.7 | Descriptor: | GLYCEROL, HYDROXIDE ION, MYOGLOBIN, ... | Authors: | Hersleth, H.-P, Gorbitz, C.H, Andersson, K.K. | Deposit date: | 2007-05-24 | Release date: | 2007-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystallographic and Spectroscopic Studies of Peroxide-Derived Myoglobin Compound II and Occurrence of Protonated Fe(Iv)-O J.Biol.Chem., 282, 2007
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2X2P
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![BU of 2x2p by Molmil](/molmil-images/mine/2x2p) | The flavoprotein NrdI from Bacillus cereus with the initially semiquinone FMN cofactor in an intermediate radiation reduced state | Descriptor: | CACODYLATE ION, FLAVIN MONONUCLEOTIDE, NRDI PROTEIN, ... | Authors: | Rohr, A.K, Hersleth, H.P, Andersson, K.K. | Deposit date: | 2010-01-15 | Release date: | 2010-03-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Tracking Flavin Conformations in Protein Crystal Structures with Raman Spectroscopy and Qm/Mm Calculations Angew.Chem.Int.Ed.Engl., 49, 2010
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6QSX
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![BU of 6qsx by Molmil](/molmil-images/mine/6qsx) | Complement factor B protease domain in complex with the reversible inhibitor ((2S,4S)-1-((5,7-dimethyl-1H-indol-4-yl)methyl)-4-methoxypiperidin-2-yl)methanol. | Descriptor: | Complement factor B, SULFATE ION, ZINC ION, ... | Authors: | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | Deposit date: | 2019-02-22 | Release date: | 2019-03-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases. Proc.Natl.Acad.Sci.USA, 116, 2019
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4KY4
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![BU of 4ky4 by Molmil](/molmil-images/mine/4ky4) | Crystal structure of non-classical TS inhibitor 2 in complex with Toxoplasma gondii TS-DHFR | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one, Aminopterin, ... | Authors: | Sharma, H, Anderson, K.S. | Deposit date: | 2013-05-28 | Release date: | 2014-08-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Discovery of potent and selective inhibitors of Toxoplasma gondii thymidylate synthase for opportunistic infections. ACS Med Chem Lett, 4, 2013
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5KEM
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![BU of 5kem by Molmil](/molmil-images/mine/5kem) | EBOV sGP in complex with variable Fab domains of IgGs c13C6 and BDBV91 | Descriptor: | BDBV91 variable Fab domain heavy chain, BDBV91 variable Fab domain light chain, Ebola secreted glycoprotein, ... | Authors: | Pallesen, J, Murin, C.D, de Val, N, Cottrell, C.A, Hastie, K.M, Turner, H.L, Fusco, M.L, Flyak, A.I, Zeitlin, L, Crowe Jr, J.E, Andersen, K.G, Saphire, E.O, Ward, A.B. | Deposit date: | 2016-06-09 | Release date: | 2016-09-07 | Last modified: | 2019-12-11 | Method: | ELECTRON MICROSCOPY (5.5 Å) | Cite: | Structures of Ebola virus GP and sGP in complex with therapeutic antibodies. Nat Microbiol, 1, 2016
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5C53
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![BU of 5c53 by Molmil](/molmil-images/mine/5c53) | Probing the Structural and Molecular Basis of Nucleotide Selectivity by Human Mitochondrial DNA Polymerase gamma | Descriptor: | 2',3'-DIDEOXYCYTIDINE-5'-MONOPHOSPHATE, DNA (26-MER), DNA (5'-D(*AP*AP*AP*AP*CP*GP*AP*GP*GP*GP*CP*CP*AP*GP*TP*GP*CP*CP*GP*TP*AP*C)-3'), ... | Authors: | Sohl, C.D, Szymanski, M.R, Mislak, A.C, Shumate, C.K, Amiralaei, S, Schinazi, R.F, Anderson, K.S, Yin, Y.W. | Deposit date: | 2015-06-19 | Release date: | 2016-01-27 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.567 Å) | Cite: | Probing the structural and molecular basis of nucleotide selectivity by human mitochondrial DNA polymerase gamma. Proc.Natl.Acad.Sci.USA, 112, 2015
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2X2O
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![BU of 2x2o by Molmil](/molmil-images/mine/2x2o) | The flavoprotein NrdI from Bacillus cereus with the initially oxidized FMN cofactor in an intermediate radiation reduced state | Descriptor: | CACODYLATE ION, FLAVIN MONONUCLEOTIDE, NRDI PROTEIN, ... | Authors: | Rohr, A.K, Hersleth, H.P, Andersson, K.K. | Deposit date: | 2010-01-15 | Release date: | 2010-03-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Tracking Flavin Conformations in Protein Crystal Structures with Raman Spectroscopy and Qm/Mm Calculations Angew.Chem.Int.Ed.Engl., 49, 2010
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4LSL
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![BU of 4lsl by Molmil](/molmil-images/mine/4lsl) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ476), a non-nucleoside inhibitor | Descriptor: | (2E)-3-(3-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, HIV-1 reverse transcriptase, p51 subunit, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2013-07-22 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase. Chem.Biol.Drug Des., 83, 2014
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