6Y1T
 
 | | The crystal structure of engineered cytochrome c peroxidase from Saccharomyces cerevisiae with a Trp51 to S-Trp51 modification | | Descriptor: | 1,2-ETHANEDIOL, Cytochrome c peroxidase, mitochondrial, ... | | Authors: | Ortmayer, M, Levy, C, Green, A.P. | | Deposit date: | 2020-02-13 | | Release date: | 2021-06-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A Noncanonical Tryptophan Analogue Reveals an Active Site Hydrogen Bond Controlling Ferryl Reactivity in a Heme Peroxidase.
Jacs Au, 1, 2021
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6Y2Y
 | | The crystal structure of engineered cytochrome c peroxidase from Saccharomyces cerevisiae with Trp51 to S-Trp51 and Trp191Phe modifications | | Descriptor: | 1,2-ETHANEDIOL, Cytochrome c peroxidase, mitochondrial, ... | | Authors: | Ortmayer, M, Levy, C, Green, A.P. | | Deposit date: | 2020-02-17 | | Release date: | 2021-06-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A Noncanonical Tryptophan Analogue Reveals an Active Site Hydrogen Bond Controlling Ferryl Reactivity in a Heme Peroxidase.
Jacs Au, 1, 2021
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7P4D
 | | Crystal Structure of Agd31B, alpha-transglucosylase in Glycoside Hydrolase Family 31, in complex with covalent Cyclophellitol Sulfamidate probe KK130 | | Descriptor: | 1,2-ETHANEDIOL, OXALATE ION, Oligosaccharide 4-alpha-D-glucosyltransferase, ... | | Authors: | Wu, L, Davies, G.J. | | Deposit date: | 2021-07-11 | | Release date: | 2022-07-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | 1,6- epi-Cyclophellitol Cyclosulfamidate Is a Bona Fide Lysosomal alpha-Glucosidase Stabilizer for the Treatment of Pompe Disease.
J.Am.Chem.Soc., 144, 2022
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2WM1
 | | The crystal structure of human alpha-amino-beta-carboxymuconate- epsilon-semialdehyde decarboxylase in complex with 1,3- dihydroxyacetonephosphate suggests a regulatory link between NAD synthesis and glycolysis | | Descriptor: | 1,3-DIHYDROXYACETONEPHOSPHATE, 2-AMINO-3-CARBOXYMUCONATE-6-SEMIALDEHYDE DECARBOXYLASE, GLYCEROL, ... | | Authors: | Garavaglia, S, Perozzi, S, Galeazzi, L, Raffaelli, N, Rizzi, M. | | Deposit date: | 2009-06-29 | | Release date: | 2009-11-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | The Crystal Structure of Human Alpha-Amino-Beta-Carboxymuconate-Epsilon-Semialdehyde Decarboxylase in Complex with 1,3-Dihydroxyacetonephosphate Suggests a Regulatory Link between Nad Synthesis and Glycolysis
FEBS J., 276, 2009
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5EHY
 | | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]pyridine, ... | | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | | Deposit date: | 2015-10-29 | | Release date: | 2016-04-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
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2WAJ
 | | Crystal structure of human Jnk3 complexed with a 1-aryl-3,4- dihydroisoquinoline inhibitor | | Descriptor: | 1-(3-BROMOPHENYL)-7-CHLORO-6-METHOXY-3,4-DIHYDROISOQUINOLINE, MITOGEN-ACTIVATED PROTEIN KINASE 10 | | Authors: | Bax, B.D, Christopher, J.A, Jones, E.J, Mosley, J.E. | | Deposit date: | 2009-02-08 | | Release date: | 2009-03-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 1-Aryl-3,4-Dihydroisoquinoline Inhibitors of Jnk3.
Bioorg.Med.Chem.Lett., 19, 2009
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3WYM
 | | Crystal structure of the catalytic domain of PDE10A complexed with 1-(2-fluoro-4-(1H-pyrazol-1-yl)phenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one | | Descriptor: | 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Oki, H, Hayano, Y. | | Deposit date: | 2014-09-01 | | Release date: | 2014-11-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one (TAK-063), a highly potent, selective, and orally active phosphodiesterase 10A (PDE10A) inhibitor.
J.Med.Chem., 57, 2014
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2JPR
 | | Joint refinement of the HIV-1 CA-NTD in complex with the assembly inhibitor CAP-1 | | Descriptor: | 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea, Gag-Pol polyprotein | | Authors: | Kelly, B.N, Kyere, S, Kinde, I, Tang, C, Howard, B.R, Robinson, H, Sundquist, W.I, Summers, M.F, Hill, C.P. | | Deposit date: | 2007-05-22 | | Release date: | 2007-10-09 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structure of the Antiviral Assembly Inhibitor CAP-1 Complex with the HIV-1 CA Protein
J.Mol.Biol., 373, 2007
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7KRE
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((6-cyanonaphthalen-1-yl)oxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ704) | | Descriptor: | 4-[(6-cyanonaphthalen-1-yl)oxy]-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | | Authors: | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-11-19 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.728 Å) | | Cite: | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
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7KJW
 | | Structure of HIV-1 reverse transcriptase initiation complex core with efavirenz | | Descriptor: | (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE, HIV-1 viral RNA fragment, MAGNESIUM ION, ... | | Authors: | Ha, B, Larsen, K.P, Zhang, J, Fu, Z, Montabana, E, Jackson, L.N, Chen, D.H, Puglisi, E.V. | | Deposit date: | 2020-10-26 | | Release date: | 2021-03-17 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | High-resolution view of HIV-1 reverse transcriptase initiation complexes and inhibition by NNRTI drugs.
Nat Commun, 12, 2021
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7KRD
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-(3-chloro-5-cyanophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ702) | | Descriptor: | 4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | | Authors: | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-11-19 | | Release date: | 2021-01-13 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
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7KRF
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-(2-cyanovinyl)-5-fluorophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ710) | | Descriptor: | 4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | | Authors: | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-11-19 | | Release date: | 2021-01-13 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
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7KRC
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-chloro-5-(2-cyanovinyl)phenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ709) | | Descriptor: | 4-{3-chloro-5-[(E)-2-cyanoethenyl]phenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | | Authors: | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-11-19 | | Release date: | 2021-01-13 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
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7KJX
 | | Structure of HIV-1 reverse transcriptase initiation complex core with nevirapine | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 viral RNA fragment, MAGNESIUM ION, ... | | Authors: | Ha, B, Larsen, K.P, Zhang, J, Fu, Z, Montabana, E, Jackson, L.N, Chen, D.H, Puglisi, E.V. | | Deposit date: | 2020-10-26 | | Release date: | 2021-03-17 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | High-resolution view of HIV-1 reverse transcriptase initiation complexes and inhibition by NNRTI drugs.
Nat Commun, 12, 2021
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4URF
 | | Molecular Genetic and Crystal Structural Analysis of 1-(4- Hydroxyphenyl)-Ethanol Dehydrogenase from Aromatoleum aromaticum EbN1 | | Descriptor: | 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, ACETATE ION, BICARBONATE ION, ... | | Authors: | Buesing, I, Hoeffken, H.W, Breuer, M, Woehlbrand, L, Hauer, B, Rabus, R. | | Deposit date: | 2014-06-28 | | Release date: | 2015-07-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Molecular Genetic and Crystal Structural Analysis of 1-(4-Hydroxyphenyl)-Ethanol Dehydrogenase from 'Aromatoleum Aromaticum' Ebn1.
J.Mol.Microbiol.Biotechnol., 25, 2015
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4V27
 | | Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with mannose-alpha-1,3-isofagomine | | Descriptor: | 1,2-ETHANEDIOL, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, GLYCOSYL HYDROLASE FAMILY 71, ... | | Authors: | Hakki, Z, Bellmaine, S, Thompson, A.J, Speciale, G, Davies, G.J, Williams, S.J. | | Deposit date: | 2014-10-07 | | Release date: | 2014-12-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and Kinetic Dissection of the Endo-Alpha-1,2-Mannanase Activity of Bacterial Gh99 Glycoside Hydrolases from Bacteroides Spp.
Chemistry, 21, 2015
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4WE1
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600) | | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, Gag-Pol polyprotein, MAGNESIUM ION, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2014-09-09 | | Release date: | 2014-12-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.491 Å) | | Cite: | Picomolar Inhibitors of HIV-1 Reverse Transcriptase: Design and Crystallography of Naphthyl Phenyl Ethers.
Acs Med.Chem.Lett., 5, 2014
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7OUG
 | | STLV-1 intasome:B56 in complex with the strand-transfer inhibitor raltegravir | | Descriptor: | DNA (5'-D(*AP*CP*TP*GP*TP*GP*TP*TP*TP*GP*GP*CP*GP*CP*TP*TP*CP*TP*CP*TP*C)-3'), DNA (5'-D(*GP*AP*GP*AP*GP*AP*AP*GP*CP*GP*CP*CP*AP*AP*AP*CP*AP*CP*A)-3'), Integrase, ... | | Authors: | Barski, M.S, Ballandras-Colas, A, Cronin, N.B, Pye, V.E, Cherepanov, P, Maertens, G.N. | | Deposit date: | 2021-06-11 | | Release date: | 2021-08-18 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis for the inhibition of HTLV-1 integration inferred from cryo-EM deltaretroviral intasome structures.
Nat Commun, 12, 2021
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7OXQ
 | | Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA in complex with fragment 048 at the transient P-pocket. | | Descriptor: | 2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide, CADMIUM ION, DNA (28-MER), ... | | Authors: | Martinez, S.E, Singh, A.K, Das, K. | | Deposit date: | 2021-06-22 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening.
Nat Commun, 12, 2021
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8CZZ
 | | Cryo-EM structure of T/F100 SOSIP.664 HIV-1 Env trimer with LMHS mutations in complex with Temsavir, 8ANC195, and 10-1074 | | Descriptor: | 1-[4-(benzenecarbonyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Chen, Y, Pozharski, E, Tolbert, W, Pazgier, M. | | Deposit date: | 2022-05-25 | | Release date: | 2023-05-31 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.14 Å) | | Cite: | Structure-function analyses reveal key molecular determinants of HIV-1 CRF01_AE resistance to the entry inhibitor temsavir.
Nat Commun, 14, 2023
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7OT6
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND inhibitor RMC-282 | | Descriptor: | (R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine, DNA (5'-D(*AP*TP*GP*GP*AP*AP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | | Deposit date: | 2021-06-09 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
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6ZGX
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | 1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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6OTZ
 | | Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and (+)FTC-TP | | Descriptor: | DNA Primer 20-mer, DNA template 27-mer, GLYCEROL, ... | | Authors: | Bertoletti, N, Anderson, K.S. | | Deposit date: | 2019-05-03 | | Release date: | 2019-07-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.857 Å) | | Cite: | Structural insights into the recognition of nucleoside reverse transcriptase inhibitors by HIV-1 reverse transcriptase: First crystal structures with reverse transcriptase and the active triphosphate forms of lamivudine and emtricitabine.
Protein Sci., 28, 2019
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8FAE
 | | Asymmetric structure of cleaved HIV-1 AE2 envelope glycoprotein trimer in styrene-maleic acid lipid nanoparticles (AE2.1) | | Descriptor: | 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wang, K, Zhang, S, Sodroski, J, Mao, Y. | | Deposit date: | 2022-11-26 | | Release date: | 2023-06-07 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Asymmetric conformations of cleaved HIV-1 envelope glycoprotein trimers in styrene-maleic acid lipid nanoparticles.
Commun Biol, 6, 2023
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8FAD
 | | Asymmetric structure of cleaved HIV-1 AD8 envelope glycoprotein trimer in styrene-maleic acid lipid nanoparticles | | Descriptor: | 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wang, K, Zhang, S, Sodroski, J, Mao, Y. | | Deposit date: | 2022-11-26 | | Release date: | 2023-06-07 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Asymmetric conformations of cleaved HIV-1 envelope glycoprotein trimers in styrene-maleic acid lipid nanoparticles.
Commun Biol, 6, 2023
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