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5C25
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BU of 5c25 by Molmil
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
5C24
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BU of 5c24 by Molmil
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
4Q0E
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BU of 4q0e by Molmil
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
4Q0D
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BU of 4q0d by Molmil
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
4RW4
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BU of 4rw4 by Molmil
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
4RW8
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BU of 4rw8 by Molmil
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
4RW6
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BU of 4rw6 by Molmil
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
4RW9
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BU of 4rw9 by Molmil
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
4RW7
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BU of 4rw7 by Molmil
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
3ZRC
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BU of 3zrc by Molmil
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
3ZUN
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BU of 3zun by Molmil
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
3ZRF
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BU of 3zrf by Molmil
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
7SNZ
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BU of 7snz by Molmil
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
7SO2
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BU of 7so2 by Molmil
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
7SO1
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BU of 7so1 by Molmil
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
7SNP
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BU of 7snp by Molmil
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
7SO3
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BU of 7so3 by Molmil
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
4MFB
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BU of 4mfb by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase 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, Anderson, K.S.
Deposit date:2013-08-27
Release date:2013-11-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.88 Å)
Cite:Picomolar Inhibitors of HIV Reverse Transcriptase Featuring Bicyclic Replacement of a Cyanovinylphenyl Group.
J.Am.Chem.Soc., 135, 2013
4O4G
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BU of 4o4g by Molmil
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
4O44
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BU of 4o44 by Molmil
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
4LSN
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BU of 4lsn by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ518), a non-nucleoside inhibitor
Descriptor: (2E)-3-(3-bromo-5-{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:Gray, W.T, 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 (3.1 Å)
Cite:Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase.
Chem.Biol.Drug Des., 83, 2014
4P7M
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BU of 4p7m by Molmil
Crystal structure of Plasmodium falciparum MIF in complex with 3-[(2-methyl-6-phenylpyridin-4-yl)oxy]phenol
Descriptor: 3-[(2-methyl-6-phenylpyridin-4-yl)oxy]phenol, Macrophage migration inhibitory factor-like protein
Authors:Pantouris, G, Lolis, E.
Deposit date:2014-03-27
Release date:2014-10-15
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (3.02 Å)
Cite:Crystallographic and Receptor Binding Characterization of Plasmodium falciparum Macrophage Migration Inhibitory Factor Complexed to Two Potent Inhibitors.
J.Med.Chem., 57, 2014
4LSL
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BU of 4lsl by Molmil
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
4P7S
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BU of 4p7s by Molmil
Crystal structure of PfMIF in complex with 4-(3-methoxy-5-methylphenoxy)-2-(4-methoxyphenyl)-6-methylpyridine
Descriptor: 4-(3-methoxy-5-methylphenoxy)-2-(4-methoxyphenyl)-6-methylpyridine, Macrophage migration inhibitory factor-like protein
Authors:Pantouris, G, Lolis, E.
Deposit date:2014-03-27
Release date:2014-10-15
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.87 Å)
Cite:Crystallographic and Receptor Binding Characterization of Plasmodium falciparum Macrophage Migration Inhibitory Factor Complexed to Two Potent Inhibitors.
J.Med.Chem., 57, 2014
5TW3
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BU of 5tw3 by Molmil
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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