7Z24
 
 | | Cryo-EM structure of HIV-1 reverse transcriptase with a DNA aptamer in complex with nevirapine | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, DNA (38-mer), Reverse transcriptase/ribonuclease H | | Authors: | Singh, A.K, Das, K. | | Deposit date: | 2022-02-25 | | Release date: | 2022-07-20 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.32 Å) | | Cite: | Cryo-EM structures of wild-type and E138K/M184I mutant HIV-1 RT/DNA complexed with inhibitors doravirine and rilpivirine.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z29
 | | Cryo-EM structure of NNRTI resistant M184I/E138K mutant HIV-1 reverse transcriptase with a DNA aptamer in complex with nevirapine | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, DNA (38-MER), Reverse transcriptase/ribonuclease H, ... | | Authors: | Singh, A.K, Das, K. | | Deposit date: | 2022-02-26 | | Release date: | 2022-07-20 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.38 Å) | | Cite: | Cryo-EM structures of wild-type and E138K/M184I mutant HIV-1 RT/DNA complexed with inhibitors doravirine and rilpivirine.
Proc.Natl.Acad.Sci.USA, 119, 2022
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3GUR
 | | Crystal Structure of mu class glutathione S-transferase (GSTM2-2) in complex with glutathione and 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (NBDHEX) | | Descriptor: | 1,2-ETHANEDIOL, GLUTATHIONE, Glutathione S-transferase Mu 2, ... | | Authors: | Federici, L, Lo Sterzo, C, Di Matteo, A, Scaloni, F, Federici, G, Caccuri, A.M. | | Deposit date: | 2009-03-30 | | Release date: | 2009-10-27 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for the binding of the anticancer compound 6-(7-nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol to human glutathione s-transferases
Cancer Res., 69, 2009
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5C25
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 6-((4-((4-cyanophenyl)amino)-1,3,5-triazin-2-yl)amino)-5,7-dimethyl-2-naphthonitrile (JLJ639), a Non-nucleoside Inhibitor | | Descriptor: | 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7- dimethyl-2-naphthonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | | Authors: | Chan, A.H, Frey, K.M, Anderson, K.S. | | Deposit date: | 2015-06-15 | | Release date: | 2015-07-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.841 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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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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6AEF
 | | PapA2 acyl transferase | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, Trehalose-2-sulfate acyltransferase PapA2, ... | | Authors: | Chaudhary, S, Rao, V, Panchal, V. | | Deposit date: | 2018-08-04 | | Release date: | 2019-06-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | A novel mutation alters the stability of PapA2 resulting in the complete abrogation of sulfolipids in clinical mycobacterial strains.
Faseb Bioadv, 1, 2019
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4JBX
 | | Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with SK-78 | | Descriptor: | 1,2-ETHANEDIOL, 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione, SULFATE ION, ... | | Authors: | Pernot, L, Novakovic, I, Westermaier, Y, Perozzo, R, Raic-Malic, S, Scapozza, L. | | Deposit date: | 2013-02-20 | | Release date: | 2013-03-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | New thymine derivatives as HSV1-TK ligand for the development of PET imaging tracer
To be Published
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4JBY
 | | Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with F-SK78 | | Descriptor: | 1,2-ETHANEDIOL, 6-[(1Z)-3-fluoro-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione, SULFATE ION, ... | | Authors: | Pernot, L, Novakovic, I, Westermaier, Y, Perozzo, R, Raic-Malic, S, Scapozza, L. | | Deposit date: | 2013-02-20 | | Release date: | 2013-03-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | New thymine derivatives as HSV1-TK ligand for the development of PET imaging tracer
To be Published
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7WJ9
 | | Crystal structure of Lactococcus lactis subsp. cremoris GH31 alpha-1,3-glucosidase, P21 space group | | Descriptor: | 1,2-ETHANEDIOL, Alpha-xylosidase, Xylitol | | Authors: | Ikegaya, M, Miyazaki, T. | | Deposit date: | 2022-01-06 | | Release date: | 2022-03-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural basis of the strict specificity of a bacterial GH31 alpha-1,3-glucosidase for nigerooligosaccharides.
J.Biol.Chem., 298, 2022
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1X9D
 | | Crystal Structure Of Human Class I alpha-1,2-Mannosidase In Complex With Thio-Disaccharide Substrate Analogue | | Descriptor: | 1,4-BUTANEDIOL, CALCIUM ION, Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, ... | | Authors: | Karaveg, K, Tempel, W, Liu, Z.J, Siriwardena, A, Moremen, K.W, Wang, B.C. | | Deposit date: | 2004-08-20 | | Release date: | 2005-02-22 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Mechanism of class 1 (glycosylhydrolase family 47) {alpha}-mannosidases involved in N-glycan processing and endoplasmic reticulum quality control.
J.Biol.Chem., 280, 2005
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7CVR
 | | Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-1-Tetralylamine | | Descriptor: | (1~{S})-1,2,3,4-tetrahydronaphthalen-1-amine, (2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, ... | | Authors: | Stanfield, J.K, Sugimoto, H, Shoji, O. | | Deposit date: | 2020-08-26 | | Release date: | 2021-09-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-1-Tetralylamine at 1.60 Angstrom Resolution
To Be Published
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7XJ4
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | | Descriptor: | MANGANESE (II) ION, Reverse Transcriptase RNase H domain, S-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate, ... | | Authors: | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | | Deposit date: | 2022-04-15 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
J.Chem.Inf.Model., 62, 2022
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7Y3S
 | | Controlling fibrosis using compound with novel binding mode to prolyl-tRNA synthetase 1 | | Descriptor: | 1-(6-bromanyl-7-methyl-imidazo[4,5-b]pyridin-3-yl)-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propan-2-one, ADENOSINE-5'-TRIPHOSPHATE, Bifunctional glutamate/proline--tRNA ligase, ... | | Authors: | Kim, S, Yoon, I, Son, J, Park, S, Hwang, K.Y. | | Deposit date: | 2022-06-12 | | Release date: | 2023-07-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Control of fibrosis with enhanced safety via asymmetric inhibition of prolyl-tRNA synthetase 1.
Embo Mol Med, 15, 2023
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3GB6
 | | Structure of Giardia fructose-1,6-biphosphate aldolase D83A mutant in complex with fructose-1,6-bisphosphate | | Descriptor: | 1,6-di-O-phosphono-D-fructose, Fructose-bisphosphate aldolase, ZINC ION | | Authors: | Galkin, A, Herzberg, O. | | Deposit date: | 2009-02-18 | | Release date: | 2009-03-31 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural insights into the substrate binding and stereoselectivity of giardia fructose-1,6-bisphosphate aldolase.
Biochemistry, 48, 2009
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3G2L
 | | Crystal structure of 1-(beta-D-glucopyranosyl)-4-substituted-1,2,3-triazoles in complex with glycogen phosphorylase | | Descriptor: | 1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-triazole, Glycogen phosphorylase, muscle form | | Authors: | Chrysina, E.D, Bokor, E, Alexacou, K.-M, Charavgi, M.-D, Oikonomakos, G.N, Zographos, S.E, Leonidas, D.D, Oikonomakos, N.G, Somsak, L. | | Deposit date: | 2009-01-31 | | Release date: | 2010-02-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Amide-1,2,3-triazole bioisosterism: the glycogen phosphorylase case
Tetrahedron: Asymmetry, 20, 2009
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6N1M
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3G2K
 | | Crystal structure of 1-(beta-D-glucopyranosyl)-4-substituted-1,2,3-triazole | | Descriptor: | 1-beta-D-glucopyranosyl-4-naphthalen-2-yl-1H-1,2,3-triazole, Glycogen phosphorylase, muscle form | | Authors: | Chrysina, E.D, Bokor, E, Alexacou, K.-M, Charavgi, M.-D, Oikonomakos, G.N, Zographos, S.E, Leonidas, D.D, Oikonomakos, N.G, Somsak, L. | | Deposit date: | 2009-01-31 | | Release date: | 2010-02-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Amide-1,2,3-triazole bioisosterism: the glycogen phosphorylase case
Tetrahedron: Asymmetry, 20, 2009
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3GAY
 | | Structure of Giardia fructose-1,6-biphosphate aldolase in complex with tagatose-1,6-biphosphate | | Descriptor: | 1,6-di-O-phosphono-D-tagatose, Fructose-bisphosphate aldolase, ZINC ION | | Authors: | Galkin, A, Herzberg, O. | | Deposit date: | 2009-02-18 | | Release date: | 2009-03-31 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insights into the substrate binding and stereoselectivity of giardia fructose-1,6-bisphosphate aldolase.
Biochemistry, 48, 2009
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6CKT
 | | Crystal structure of 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase from Legionella pneumophila Philadelphia 1 | | Descriptor: | 1,2-ETHANEDIOL, 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase | | Authors: | Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2018-02-28 | | Release date: | 2018-03-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase from Legionella pneumophila Philadelphia 1
to be published
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4JPG
 | | 2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as Novel PKM2 Activators | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one, Pyruvate kinase isozymes M1/M2 | | Authors: | Greasley, S.E, Hickey, M, Phonephaly, H, Cronin, C. | | Deposit date: | 2013-03-19 | | Release date: | 2013-05-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Discovery of 2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as novel PKM2 activators.
Bioorg.Med.Chem.Lett., 23, 2013
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7D0T
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6CQA
 | | E. coli DHFR complex with inhibitor AMPQD | | Descriptor: | 7-[(3-aminophenyl)methyl]-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine, Dihydrofolate reductase, SULFATE ION | | Authors: | Cao, H, Rodrigues, J, Benach, J, Wasserman, S, Morisco, L, Koss, J, Shakhnovich, E, Skolnick, J. | | Deposit date: | 2018-03-14 | | Release date: | 2019-01-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The crystal structure of a tetrahydrofolate-bound dihydrofolate reductase reveals the origin of slow product release.
Commun Biol, 1, 2018
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1W8S
 | | The mechanism of the Schiff Base Forming Fructose-1,6-bisphosphate Aldolase: Structural analysis of reaction intermediates | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, FRUCTOSE-BISPHOSPHATE ALDOLASE CLASS I | | Authors: | Lorentzen, E, Hensel, R, Siebers, B, Pohl, E. | | Deposit date: | 2004-09-27 | | Release date: | 2005-03-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Mechanism of the Schiff base forming fructose-1,6-bisphosphate aldolase: structural analysis of reaction intermediates.
Biochemistry, 44, 2005
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4IG3
 | | HIV-1 reverse transcriptase with bound fragment near Knuckles site | | Descriptor: | (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Bauman, J.D, Patel, D, Arnold, E. | | Deposit date: | 2012-12-15 | | Release date: | 2013-02-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
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5CLM
 | | 1,4-Oxazine BACE1 inhibitors | | Descriptor: | Beta-secretase 1, CHLORIDE ION, IODIDE ION, ... | | Authors: | Rombouts, F, Tresadern, G, Delgado, O, Martinez Lamenca, C, Van Gool, M, Garcia-Molina, A, Alonso De Diego, S, Oehlrich, D, Prokopcova, H, Alonso, J.M, Austin, N, Borghys, H, Van Brandt, S, Surkyn, M, De Cleyn, M, Vos, A, Alexander, R, MacDonald, G, Moechars, D, Trabanco, A, Gijsen, H. | | Deposit date: | 2015-07-16 | | Release date: | 2015-09-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | 1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads.
J.Med.Chem., 58, 2015
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