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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5C42
| Crystal Structure of HIV-1 Reverse Transcriptase (K101P) Variant in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile, HIV-1 Reverse Transcriptase, p51 subunit, ... | Authors: | Frey, K.M, Gray, W.T, Anderson, K.S. | Deposit date: | 2015-06-17 | Release date: | 2015-11-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Potent Inhibitors Active against HIV Reverse Transcriptase with K101P, a Mutation Conferring Rilpivirine Resistance. Acs Med.Chem.Lett., 6, 2015
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4RW4
| Crystal Structure of HIV-1 Reverse Transcriptase (K103N,Y181C) variant in complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor | Descriptor: | (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2014-12-01 | Release date: | 2015-04-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.674 Å) | Cite: | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants. J.Med.Chem., 58, 2015
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4RW8
| Crystal Structure of HIV-1 Reverse Transcriptase in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor' | Descriptor: | (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2014-12-01 | Release date: | 2015-04-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.878 Å) | Cite: | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants. J.Med.Chem., 58, 2015
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4RW6
| Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) variant in complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor | Descriptor: | (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2014-12-01 | Release date: | 2015-04-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.631 Å) | Cite: | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants. J.Med.Chem., 58, 2015
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4RW9
| Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) variant in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor | Descriptor: | (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2014-12-01 | Release date: | 2015-04-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.986 Å) | Cite: | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants. J.Med.Chem., 58, 2015
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4RW7
| Crystal Structure of HIV-1 Reverse Transcriptase (K103N, Y181C) variant in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor | Descriptor: | (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2014-12-01 | Release date: | 2015-04-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.014 Å) | Cite: | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants. J.Med.Chem., 58, 2015
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3ZRC
| pVHL54-213-EloB-EloC complex (4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-N-[4-(1,3-OXAZOL-5-YL)BENZYL]-L-PROLINAMIDE bound | Descriptor: | (4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-N-[4-(1,3-OXAZOL-5-YL)BENZYL]-L-PROLINAMIDE, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 2, ... | Authors: | Van Molle, I, Buckley, D.L, Crews, C.M, Ciulli, A. | Deposit date: | 2011-06-15 | Release date: | 2012-03-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Targeting the Von Hippel-Lindau E3 Ubiquitin Ligase Using Small Molecules to Disrupt the Vhl/Hif-1Alpha Interaction J.Am.Chem.Soc., 134, 2012
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3ZUN
| pVHL54-213-EloB-EloC complex_(2S,4R)-4-hydroxy-1-(2-(3-methylisoxazol- 5-yl)acetyl)-N-(4-nitrobenzyl)pyrrolidine-2-carboxamide bound | Descriptor: | (4R)-N-[4-(DIHYDROXYAMINO)BENZYL]-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE, GLYCEROL, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, ... | Authors: | Van Molle, I, Buckley, D, Crews, C.M, Ciulli, A. | Deposit date: | 2011-07-19 | Release date: | 2012-07-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Elongin-B, Elongin-C, Von Hippel-Lindau Disease Tumor Suppressor Complex To be Published
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3ZRF
| pVHL54-213-EloB-EloC complex_apo | Descriptor: | TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 2, VON HIPPEL-LINDAU DISEASE TUMOR SUPPRESSOR, | Authors: | Van Molle, I, Buckley, D.L, Crews, C.M, Ciulli, A. | Deposit date: | 2011-06-16 | Release date: | 2012-03-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Targeting the Von Hippel-Lindau E3 Ubiquitin Ligase Using Small Molecules to Disrupt the Vhl/Hif-1Alpha Interaction J.Am.Chem.Soc., 134, 2012
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7SO2
| Crystal Structure of HIV-1 Reverse Transcriptase Y181C Variant in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564) | Descriptor: | 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2021-10-29 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.089 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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7SNZ
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 6-((2-((4-cyanophenyl)amino)pyrimidin-4-yl)amino)-5,7-dimethylindolizine-2-carbonitrile (JLJ604) | Descriptor: | (4R)-6-{[2-(4-cyanoanilino)pyrimidin-4-yl]amino}-5,7-dimethylindolizine-2-carbonitrile, 1,4-DIAMINOBUTANE, MAGNESIUM ION, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2021-10-28 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.368 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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7SO1
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564) | Descriptor: | 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile, Reverse transcriptase p66, p51 RT | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2021-10-28 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.727 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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7SNP
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-(2-morpholinoethoxy)phenoxy)phenyl)acrylonitrile (JLJ530) | Descriptor: | (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase p66, p51 RT | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2021-10-28 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.89 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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7SO3
| Crystal Structure of HIV-1 Reverse Transcriptase K103N/Y181C Variant in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564) | Descriptor: | 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2021-10-29 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.767 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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4P7M
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4O4G
| Crystal Structure of HIV-1 Reverse Transcriptase in complex with 4-((4-(mesitylamino)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ527), a non-nucleoside inhibitor | Descriptor: | 4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | Authors: | Mislak, A.C, Frey, K.M. | Deposit date: | 2013-12-18 | Release date: | 2014-11-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.712 Å) | Cite: | A mechanistic and structural investigation of modified derivatives of the diaryltriazine class of NNRTIs targeting HIV-1 reverse transcriptase. Biochim.Biophys.Acta, 1840, 2014
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4P7S
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4O44
| Crystal Structure of HIV-1 Reverse Transcriptase in complex with 4-((4-(mesitylamino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ529), a non-nucleoside inhibitor | Descriptor: | 4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | Authors: | Mislak, A.C, Frey, K.M, Anderson, K.S. | Deposit date: | 2013-12-18 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.889 Å) | Cite: | A mechanistic and structural investigation of modified derivatives of the diaryltriazine class of NNRTIs targeting HIV-1 reverse transcriptase. Biochim.Biophys.Acta, 1840, 2014
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4Q0E
| Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid. | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid, ... | Authors: | Kumar, V.P, Anderson, K.S. | Deposit date: | 2014-04-01 | Release date: | 2014-10-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase-dihydrofolate reductase. Bioorg.Med.Chem.Lett., 24, 2014
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4Q0D
| Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP, methotrexate and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid. | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ... | Authors: | Kumar, V.P, Anderson, K.S. | Deposit date: | 2014-04-01 | Release date: | 2014-10-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.449 Å) | Cite: | Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase-dihydrofolate reductase. Bioorg.Med.Chem.Lett., 24, 2014
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6M9H
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5TW3
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a Non-nucleoside Inhibitor | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | Authors: | Chan, A.H, Anderson, K.S. | Deposit date: | 2016-11-11 | Release date: | 2017-03-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.853 Å) | Cite: | Structural and Preclinical Studies of Computationally Designed Non-Nucleoside Reverse Transcriptase Inhibitors for Treating HIV infection. Mol. Pharmacol., 91, 2017
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5UT2
| JAK2 JH2 in complex with PRT062607 | Descriptor: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide, ACETATE ION, GLYCEROL, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Med Chem Lett, 8, 2017
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