6WPF
 
 | | Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and d4T | | Descriptor: | 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE, DNA Primer 21-mer, DNA template 27-mer, ... | | Authors: | Bertoletti, N, Anderson, K.S. | | Deposit date: | 2020-04-27 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Post-Catalytic Complexes with Emtricitabine or Stavudine and HIV-1 Reverse Transcriptase Reveal New Mechanistic Insights for Nucleotide Incorporation and Drug Resistance.
Molecules, 25, 2020
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6WPJ
 | | Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and d4T | | Descriptor: | 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE, DNA Primer 21-mer, DNA template 27-mer, ... | | Authors: | Bertoletti, N, Anderson, K.S. | | Deposit date: | 2020-04-27 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Post-Catalytic Complexes with Emtricitabine or Stavudine and HIV-1 Reverse Transcriptase Reveal New Mechanistic Insights for Nucleotide Incorporation and Drug Resistance.
Molecules, 25, 2020
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6WPH
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5HS6
 | | Human 17beta-hydroxysteroid dehydrogenase type 14 in complex with Estrone | | Descriptor: | (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2016-01-25 | | Release date: | 2016-07-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
J.Med.Chem., 59, 2016
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5ICS
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5ICM
 | | 17beta-hydroxysteroid dehydrogenase type 14 in complex with a non-steroidal inhibitor | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2016-02-23 | | Release date: | 2016-07-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
J.Med.Chem., 59, 2016
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5JS6
 | | Crystal structure of 17beta-hydroxysteroid dehydrogenase 14 T205 variant in complex with NAD. | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2016-05-07 | | Release date: | 2016-07-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
J.Med.Chem., 59, 2016
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5JSF
 | | Crystal structure of 17beta-hydroxysteroid dehydrogenase 14 S205 variant in complex with NAD. | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2016-05-08 | | Release date: | 2016-07-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.842 Å) | | Cite: | New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
J.Med.Chem., 59, 2016
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6OR7
 | | Structure of HIV-1 Reverse Transcriptase (RT) in complex with DNA AND (-)FTC-TP | | Descriptor: | DNA Primer 20-mer, DNA template 27-mer, MAGNESIUM ION, ... | | Authors: | Bertoletti, N, Chan, A.H, Anderson, K.S. | | Deposit date: | 2019-04-29 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.53 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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6OUN
 | | Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and (-)3TC-TP | | Descriptor: | DNA primer 20-mer, DNA template 27-mer, Lamivudine Triphosphate, ... | | Authors: | Bertoletti, N, Anderson, K.S. | | Deposit date: | 2019-05-04 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.656 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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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: | 2023-10-11 | | 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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6P2G
 | | Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and D-ddCTP | | Descriptor: | 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE, DNA Primer 20-mer, DNA template 27-mer, ... | | Authors: | Bertoletti, N, Anderson, K.S. | | Deposit date: | 2019-05-21 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.99 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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6P1I
 | | Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and dCTP | | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, DNA Primer 20-mer, DNA template 27-mer, ... | | Authors: | Bertoletti, N, Anderson, K.S. | | Deposit date: | 2019-05-19 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.74 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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6P1X
 | | Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and L-ddCTP | | Descriptor: | DNA Primer 20-mer, DNA template 27-mer, MAGNESIUM ION, ... | | Authors: | Bertoletti, N, Anderson, K.S. | | Deposit date: | 2019-05-20 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.553 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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6EMM
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with Salicylic acid | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2-HYDROXYBENZOIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2017-10-02 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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6GTU
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with fragment J6 | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine, ... | | Authors: | Bertoletti, N, Heine, A, Marchais-Oberwinkler, S, Klebe, G. | | Deposit date: | 2018-06-19 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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6GTB
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with FB211 | | Descriptor: | 1,2-ETHANEDIOL, 17-beta-hydroxysteroid dehydrogenase 14, 3-[6-(3-hydroxyphenyl)pyridin-2-yl]benzoic acid, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2018-06-18 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.619 Å) | | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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6QCK
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with FB262 | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2-[2-(1,3-benzodioxol-2-yl)ethyl]benzoic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2018-12-28 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Mutational and structural studies uncover crucial amino acids determining activity and stability of 17 beta-HSD14.
J.Steroid Biochem.Mol.Biol., 189, 2019
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5EN4
 | | Complex of 17-beta-hydroxysteroid dehydrogenase type 14 with inhibitor. | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2015-11-09 | | Release date: | 2016-11-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
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8DFP
 | | Ectodomain of full-length KIT(DupA502,Y503)-SCF dimers | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform 2 of Mast/stem cell growth factor receptor Kit, ... | | Authors: | Bertoletti, N, Krimmer, S.G, Mi, W, Schlessinger, J. | | Deposit date: | 2022-06-22 | | Release date: | 2023-03-29 | | Last modified: | 2023-04-05 | | Method: | ELECTRON MICROSCOPY (3.17 Å) | | Cite: | Cryo-EM analyses of KIT and oncogenic mutants reveal structural oncogenic plasticity and a target for therapeutic intervention.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5L7T
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | | Descriptor: | (4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2016-06-03 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.983 Å) | | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
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5L7Y
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | | Descriptor: | (4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2016-06-04 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.912 Å) | | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
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5L7W
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2016-06-04 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
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6OE3
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-7-fluoro-2-naphthonitrile (JLJ635), a Non-nucleoside Inhibitor | | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | | Authors: | Bertoletti, N, Kudalkar, S.N, Anderson, K.S, Cisneros Trigo, J.A, Jorgensen, W.L. | | Deposit date: | 2019-03-27 | | Release date: | 2019-05-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural and pharmacological evaluation of a novel non-nucleoside reverse transcriptase inhibitor as a promising long acting nanoformulation for treating HIV.
Antiviral Res., 167, 2019
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7SO4
 | | Crystal Structure of HIV-1 Y181C mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-7-fluoro-2-naphthonitrile (JLJ635), a Non-nucleoside Inhibitor | | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | | Authors: | Bertoletti, N, Anderson, K.S, Cisneros Trigo, J.A, Jorgensen, W.L, Frey, K.M, Chan, A.H. | | Deposit date: | 2021-10-29 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
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