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PDB: 157 results

6PF3
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BU of 6pf3 by Molmil
Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-chlorobenzoic acid
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-chlorobenzoic acid, Thymidylate synthase
Authors:Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
Deposit date:2019-06-21
Release date:2019-10-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.391 Å)
Cite:Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PFH
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BU of 6pfh by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-cyanophenyl)acetic acid.
Descriptor: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ...
Authors:Czyzyk, D.C, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
Deposit date:2019-06-21
Release date:2019-10-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.94 Å)
Cite:Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PFD
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BU of 6pfd by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)terephthalic acid.
Descriptor: 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
Authors:Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
Deposit date:2019-06-21
Release date:2019-10-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.324 Å)
Cite:Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
5C53
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BU of 5c53 by Molmil
Probing the Structural and Molecular Basis of Nucleotide Selectivity by Human Mitochondrial DNA Polymerase gamma
Descriptor: 2',3'-DIDEOXYCYTIDINE-5'-MONOPHOSPHATE, DNA (26-MER), DNA (5'-D(*AP*AP*AP*AP*CP*GP*AP*GP*GP*GP*CP*CP*AP*GP*TP*GP*CP*CP*GP*TP*AP*C)-3'), ...
Authors:Sohl, C.D, Szymanski, M.R, Mislak, A.C, Shumate, C.K, Amiralaei, S, Schinazi, R.F, Anderson, K.S, Yin, Y.W.
Deposit date:2015-06-19
Release date:2016-01-27
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.567 Å)
Cite:Probing the structural and molecular basis of nucleotide selectivity by human mitochondrial DNA polymerase gamma.
Proc.Natl.Acad.Sci.USA, 112, 2015
6PF8
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BU of 6pf8 by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-chlorobenzoic acid
Descriptor: 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-chlorobenzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
Authors:Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
Deposit date:2019-06-21
Release date:2019-10-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.533 Å)
Cite:Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PF9
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BU of 6pf9 by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)phenyl)acetic acid.
Descriptor: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ...
Authors:Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
Deposit date:2019-06-21
Release date:2019-10-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PF6
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BU of 6pf6 by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)terephthalic acid
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid, Thymidylate synthase,Thymidylate synthase
Authors:Czyzyk, D.L, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
Deposit date:2019-06-21
Release date:2019-10-16
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.502 Å)
Cite:Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PFG
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BU of 6pfg by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-carbamoylbenzoic acid.
Descriptor: 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-carbamoylbenzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
Authors:Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
Deposit date:2019-06-21
Release date:2019-10-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.706 Å)
Cite:Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PF5
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BU of 6pf5 by Molmil
Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxyphenyl)acetic acid
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase, [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxyphenyl]acetic acid
Authors:Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
Deposit date:2019-06-21
Release date:2019-10-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PFF
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BU of 6pff by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-cyanobenzoic acid.
Descriptor: 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanobenzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
Authors:Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
Deposit date:2019-06-21
Release date:2019-10-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.982 Å)
Cite:Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6DTX
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BU of 6dtx by Molmil
Wildtype HIV-1 Reverse Transcriptase in complex with JLJ 578
Descriptor: 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile, GLYCEROL, Reverse transcriptase/ribonuclease H, ...
Authors:Sasaki, T, Gannam, Z.T.K, Anderson, K.S, Jorgensen, W.L, Lee, W.
Deposit date:2018-06-18
Release date:2019-07-31
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.327 Å)
Cite:Molecular and cellular studies evaluating a potent 2-cyanoindolizine catechol diether NNRTI targeting wildtype and Y181C mutant HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 29, 2019
6OTZ
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BU of 6otz by Molmil
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
6OUN
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BU of 6oun by Molmil
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
6OJS
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BU of 6ojs by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP, MTX and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-D-glutamic acid
Descriptor: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ...
Authors:Czyzyk, D.J, Anderson, K.S, Jorgensen, W.L, Valhondo, M.
Deposit date:2019-04-12
Release date:2019-06-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.214 Å)
Cite:Understanding the structural basis of species selective, stereospecific inhibition for Cryptosporidium and human thymidylate synthase.
Febs Lett., 593, 2019
6DTW
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BU of 6dtw by Molmil
HIV-1 Reverse Transcriptase Y181C Mutant in complex with JLJ 578
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:Sasaki, T, Gannam, Z.T.K, Anderson, K.S, Jorgensen, W.L, Lee, W.
Deposit date:2018-06-18
Release date:2019-07-31
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.742 Å)
Cite:Molecular and cellular studies evaluating a potent 2-cyanoindolizine catechol diether NNRTI targeting wildtype and Y181C mutant HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 29, 2019
6OR7
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BU of 6or7 by Molmil
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
1A50
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BU of 1a50 by Molmil
CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE COMPLEXED WITH 5-FLUOROINDOLE PROPANOL PHOSPHATE
Descriptor: 5-FLUOROINDOLE PROPANOL PHOSPHATE, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ...
Authors:Schneider, T.R, Gerhardt, E, Lee, M, Liang, P.-H, Anderson, K.S, Schlichting, I.
Deposit date:1998-02-18
Release date:1999-03-30
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Loop closure and intersubunit communication in tryptophan synthase.
Biochemistry, 37, 1998
1A5S
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BU of 1a5s by Molmil
CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE COMPLEXED WITH 5-FLUOROINDOLE PROPANOL PHOSPHATE AND L-SER BOUND AS AMINO ACRYLATE TO THE BETA SITE
Descriptor: 5-FLUOROINDOLE PROPANOL PHOSPHATE, PYRIDOXAL-5'-PHOSPHATE, SERINE, ...
Authors:Schneider, T.R, Gerhardt, E, Lee, M, Liang, P.-H, Anderson, K.S, Schlichting, I.
Deposit date:1998-02-17
Release date:1999-03-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Loop closure and intersubunit communication in tryptophan synthase.
Biochemistry, 37, 1998
5C51
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BU of 5c51 by Molmil
Probing the Structural and Molecular Basis of Nucleotide Selectivity by Human Mitochondrial DNA Polymerase gamma
Descriptor: DNA, DNA (5'-D(*(AD)P*AP*AP*AP*CP*GP*AP*GP*GP*GP*CP*CP*AP*GP*TP*GP*CP*CP*GP*TP*AP*C)-3'), DNA polymerase subunit gamma-1, ...
Authors:Sohl, C.D, Szymanski, M.R, Mislak, A.C, Shumate, C.K, Amiralaei, S, Schinazi, R.F, Anderson, K.S, Whitney, Y.Y.
Deposit date:2015-06-19
Release date:2016-05-11
Last modified:2016-05-18
Method:X-RAY DIFFRACTION (3.426 Å)
Cite:Probing the structural and molecular basis of nucleotide selectivity by human mitochondrial DNA polymerase gamma.
Proc.Natl.Acad.Sci.USA, 112, 2015
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
7SO6
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BU of 7so6 by Molmil
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
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
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
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

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