3HJ3
 
 | | Crystal Structure of the ChTS-DHFR F207A Non-Active Site Mutant | | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Chain A, ... | | Authors: | Anderson, K.S, Martucci, W.E. | | Deposit date: | 2009-05-20 | | Release date: | 2010-06-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Exploring novel strategies for AIDS protozoal pathogens: alpha-helix mimetics targeting a key allosteric protein-protein interaction in C. hominis TS-DHFR.
Medchemcomm, 4, 2013
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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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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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4RWK
 | | Crystal structure of V561M FGFR1 gatekeeper mutation (C488A, C584S, V561M) in complex with N-{3-[2-(3,5-DIMETHOXYPHENYL)ETHYL]-1H-PYRAZOL-5-YL}-4-[(3R,5S)-3,5-DIMETHYLPIPERAZIN-1-YL]BENZAMIDE (AZD4547) | | Descriptor: | Fibroblast growth factor receptor 1, MAGNESIUM ION, N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide | | Authors: | Sohl, C.D, Anderson, K.S. | | Deposit date: | 2014-12-04 | | Release date: | 2015-04-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.982 Å) | | Cite: | Illuminating the Molecular Mechanisms of Tyrosine Kinase Inhibitor Resistance for the FGFR1 Gatekeeper Mutation: The Achilles' Heel of Targeted Therapy.
Acs Chem.Biol., 10, 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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4RWJ
 | | Crystal Structure of FGFR1 (C488A, C584S) in complex with AZD4547 (N-{3-[2-(3,5-DIMETHOXYPHENYL)ETHYL]-1H-PYRAZOL-5-YL}-4-[(3R,5S)-3,5-DIMETHYLPIPERAZIN-1-YL]BENZAMIDE) | | Descriptor: | Fibroblast growth factor receptor 1, N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide | | Authors: | Sohl, C.D, Anderson, K.S. | | Deposit date: | 2014-12-04 | | Release date: | 2015-04-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.489 Å) | | Cite: | Illuminating the Molecular Mechanisms of Tyrosine Kinase Inhibitor Resistance for the FGFR1 Gatekeeper Mutation: The Achilles' Heel of Targeted Therapy.
Acs Chem.Biol., 10, 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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4RWI
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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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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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7SO6
 | | Crystal Structure of HIV-1 K103N, 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, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Bertoletti, N, Frey, K.M, Anderson, K.S, Cisneros Trigo, J.A, Jorgensen, W.L, Chan, A.H. | | Deposit date: | 2021-10-29 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.79 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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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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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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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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7U4O
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | Descriptor: | 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one, Dual specificity protein phosphatase 10 | | Authors: | Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | | Deposit date: | 2022-02-28 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
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7U4R
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | Descriptor: | 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}butan-2-one, Dual specificity protein phosphatase 10 | | Authors: | Gannam, Z.T.K, Jamali, H, Gentzel, E, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | | Deposit date: | 2022-02-28 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.14 Å) | | Cite: | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
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7U5Z
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with JLJ353 | | Descriptor: | 2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Hollander, K, Carter, Z, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2022-03-03 | | Release date: | 2023-03-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design, synthesis, and biological testing of biphenylmethyloxazole inhibitors targeting HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 84, 2023
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7UN4
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | Descriptor: | 1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one, Dual specificity protein phosphatase 10 | | Authors: | Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | | Deposit date: | 2022-04-08 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
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7UN0
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-chloro-5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | Descriptor: | 1-[(9-chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one, Dual specificity protein phosphatase 10 | | Authors: | Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | | Deposit date: | 2022-04-08 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
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7UMU
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | Descriptor: | 1-[(benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Dual specificity protein phosphatase 10 | | Authors: | Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | | Deposit date: | 2022-04-07 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
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7UMV
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydropyrido[2,3-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | Descriptor: | 1-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one, ACETATE ION, Dual specificity protein phosphatase 10 | | Authors: | Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | | Deposit date: | 2022-04-07 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
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8STV
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, MAGNESIUM ION, ... | | Authors: | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STQ
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor | | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Hollander, K, Frey, K.M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.955 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STU
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-6-fluoroindolizine-2-carbonitrile (JLJ578), a non-nucleoside inhibitor | | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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