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PDB: 266 results
8JFB
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V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 4 (B21588), NADPH and dUMP
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
Authors:Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Saepua, S, Thongpanchang, C, Yuthavong, Y, Kamchonwongpaisan, S, Hoarau, M.
Deposit date:2023-05-17
Release date:2023-08-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy.
Rsc Med Chem, 14, 2023
8JFD
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BU of 8jfd by Molmil
V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 8 (B21594), NADPH and dUMP
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
Authors:Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Saepua, S, Thongpanchang, C, Yuthavong, Y, Kamchonwongpaisan, S, Hoarau, M.
Deposit date:2023-05-17
Release date:2023-08-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy.
Rsc Med Chem, 14, 2023
7DXL
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Fragment-based Lead Discovery of Indazole-based Compounds as AXL Kinase Inhibitors
Descriptor: 3-[4-[6-chloranyl-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzenecarbonitrile, Tyrosine-protein kinase Mer
Authors:Anantharajan, J, Baburajendran, N.
Deposit date:2021-01-19
Release date:2021-10-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.146 Å)
Cite:Fragment-based lead discovery of indazole-based compounds as AXL kinase inhibitors.
Bioorg.Med.Chem., 49, 2021
7S3L
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BU of 7s3l by Molmil
Structure of Bacillus subtilis CcrZ (previously called YtmP)
Descriptor: Aminoglycoside phosphotransferase family protein, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Nandakumar, J, Wozniak, K.J.
Deposit date:2021-09-07
Release date:2022-05-11
Last modified:2022-06-01
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure and kinase activity of bacterial cell cycle regulator CcrZ.
Plos Genet., 18, 2022
7F3Y
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BU of 7f3y by Molmil
Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with methotrexate (MTX), NADPH and dUMP
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, GLYCEROL, ...
Authors:Vanichtanankul, J, Tanramluk, D, Yuvaniyama, J, Yuthavong, Y.
Deposit date:2021-06-17
Release date:2021-09-22
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.252 Å)
Cite:MANORAA: A machine learning platform to guide protein-ligand design by anchors and influential distances.
Structure, 30, 2022
7F3Z
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BU of 7f3z by Molmil
Double mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS-K1, C59R+S108N) complexed with Trimethoprim (TOP), NADPH and dUMP
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, GLYCEROL, ...
Authors:Vanichtanankul, J, Tanramluk, D, Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y.
Deposit date:2021-06-17
Release date:2021-09-22
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:MANORAA: A machine learning platform to guide protein-ligand design by anchors and influential distances.
Structure, 30, 2022
7FGX
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Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with P39, NADPH and dUMP
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 6-hexyl-5-phenyl-pyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
Authors:Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, J, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S.
Deposit date:2021-07-28
Release date:2022-06-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase.
Acs Chem.Biol., 17, 2022
7FGW
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Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with pyrimethamine, NADPH and dUMP
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, BENZAMIDINE, ...
Authors:Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, Y, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S.
Deposit date:2021-07-28
Release date:2022-06-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase.
Acs Chem.Biol., 17, 2022
7FGY
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BU of 7fgy by Molmil
Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with P40, NADPH and dUMP
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
Authors:Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, J, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S.
Deposit date:2021-07-28
Release date:2022-06-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase.
Acs Chem.Biol., 17, 2022
7F8H
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BU of 7f8h by Molmil
Structure-activity relationship studies of allosteric inhibitors of EYA2 tyrosine phosphatase
Descriptor: 3-fluoranyl-~{N}-[(~{E})-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide, Eyes absent homolog 2
Authors:Anantharajan, J, Baburajendran, N.
Deposit date:2021-07-02
Release date:2021-12-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Structure-activity relationship studies of allosteric inhibitors of EYA2 tyrosine phosphatase.
Protein Sci., 31, 2022
7F8G
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Structure-activity relationship studies of allosteric inhibitors of EYA2 tyrosine phosphatase
Descriptor: 3-phenoxy-~{N}-[(~{E})-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide, Eyes absent homolog 2
Authors:Anantharajan, J, Baburajendran, N.
Deposit date:2021-07-02
Release date:2021-12-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.491 Å)
Cite:Structure-activity relationship studies of allosteric inhibitors of EYA2 tyrosine phosphatase.
Protein Sci., 31, 2022
8SH0
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BU of 8sh0 by Molmil
Structure of human POT1 DNA binding domain bound to a 5'-phosphorylated junction of a telomeric DNA hairpin with a 3'-overhang
Descriptor: ACETATE ION, DNA (5'-D(P*CP*CP*AP*GP*CP*AP*GP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*G)-3'), Protection of telomeres protein 1
Authors:Nandakumar, J, Tesmer, V.M.
Deposit date:2023-04-13
Release date:2023-08-30
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Human POT1 protects the telomeric ds-ss DNA junction by capping the 5' end of the chromosome.
Science, 381, 2023
8SH1
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BU of 8sh1 by Molmil
Structure of human POT1 DNA binding domain bound to a 5'-phosphorylated junction of a telomeric double-stranded DNA duplex with a 3'-overhang
Descriptor: DNA (5'-D(*CP*GP*CP*GP*CP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*G)-3'), DNA (5'-D(P*CP*TP*AP*AP*CP*GP*CP*GP*CP*G)-3'), Protection of telomeres protein 1
Authors:Nandakumar, J, Tesmer, V.M.
Deposit date:2023-04-13
Release date:2023-08-30
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Human POT1 protects the telomeric ds-ss DNA junction by capping the 5' end of the chromosome.
Science, 381, 2023
7CC2
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BU of 7cc2 by Molmil
Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors
Descriptor: Tyrosine-protein kinase ABL1, [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]boronic acid
Authors:Anantharajan, J, Baburajendran, N.
Deposit date:2020-06-16
Release date:2021-06-09
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.723 Å)
Cite:Strategic Design of Catalytic Lysine-Targeting Reversible Covalent BCR-ABL Inhibitors*.
Angew.Chem.Int.Ed.Engl., 60, 2021
7DT2
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BU of 7dt2 by Molmil
Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors
Descriptor: Tyrosine-protein kinase ABL1, [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid
Authors:Anantharajan, J, Baburajendran, N.
Deposit date:2021-01-04
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Strategic Design of Catalytic Lysine-Targeting Reversible Covalent BCR-ABL Inhibitors*.
Angew.Chem.Int.Ed.Engl., 60, 2021
3UM8
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BU of 3um8 by Molmil
Wild-type Plasmodium falciparum DHFR-TS complexed with cycloguanil and NADPH
Descriptor: 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Vanichtanankul, J, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y.
Deposit date:2011-11-12
Release date:2012-07-18
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil.
Antimicrob.Agents Chemother., 56, 2012
7CTY
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BU of 7cty by Molmil
Wild type plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS), fragment 263, NADP+, dUMP
Descriptor: Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PHOSPHATE ION, ...
Authors:Vanichtanankul, J, Vitsupakorn, D.
Deposit date:2020-08-20
Release date:2021-03-31
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of new non-pyrimidine scaffolds as Plasmodium falciparum DHFR inhibitors by fragment-based screening.
J Enzyme Inhib Med Chem, 36, 2021
7LDG
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BU of 7ldg by Molmil
Crystal structure of the MEILB2-BRCA2 complex
Descriptor: Breast cancer type 2 susceptibility protein, Heat shock factor 2-binding protein
Authors:Nandakumar, J, Pendlebury, D.F.
Deposit date:2021-01-13
Release date:2021-08-11
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Structure of a meiosis-specific complex central to BRCA2 localization at recombination sites.
Nat.Struct.Mol.Biol., 28, 2021
7CTW
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BU of 7ctw by Molmil
Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with fragment 820, NADPH, dUMP
Descriptor: 1-(2-methylsulfanylphenyl)piperazine, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Vanichtanankul, J, Vitsupakorn, D.
Deposit date:2020-08-20
Release date:2021-04-28
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Discovery of new non-pyrimidine scaffolds as Plasmodium falciparum DHFR inhibitors by fragment-based screening.
J Enzyme Inhib Med Chem, 36, 2021
3UM5
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BU of 3um5 by Molmil
Double mutant (A16V+S108T) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS-T9/94) complexed with pyrimethamine, NADPH, and dUMP
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
Authors:Vanichtanankul, J, Kamchonwongpaisan, S, Chitnumsub, P, Yuthavong, Y.
Deposit date:2011-11-12
Release date:2012-07-18
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil.
Antimicrob.Agents Chemother., 56, 2012
3UM6
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BU of 3um6 by Molmil
Double mutant (A16V+S108T) Plasmodium falciparum DHFR-TS (T9/94) complexed with cycloguanil, NADPH and dUMP
Descriptor: 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
Authors:Vanichtanankul, J, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y.
Deposit date:2011-11-12
Release date:2012-07-18
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil.
Antimicrob.Agents Chemother., 56, 2012
1BV2
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BU of 1bv2 by Molmil
LIPID TRANSFER PROTEIN FROM RICE SEEDS, NMR, 14 STRUCTURES
Descriptor: NONSPECIFIC LIPID TRANSFER PROTEIN
Authors:Poznanski, J, Sodano, P, Suh, S.W, Lee, J.Y, Ptak, M, Vovelle, F.
Deposit date:1998-09-21
Release date:1999-05-18
Last modified:2022-02-16
Method:SOLUTION NMR
Cite:Solution structure of a lipid transfer protein extracted from rice seeds. Comparison with homologous proteins.
Eur.J.Biochem., 259, 1999
1DYW
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BU of 1dyw by Molmil
Biochemical and structural characterization of a divergent loop cyclophilin from Caenorhabditis elegans
Descriptor: CYCLOPHILIN 3
Authors:Dornan, J, Page, A.P, Taylor, P, Wu, S.Y, Winter, A.D, Husi, H, Walkinshaw, M.D.
Deposit date:2000-02-10
Release date:2000-06-22
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Biochemical and Structural Characterization of a Divergent Loop Cyclophilin from Caenorhabditis Elegans
J.Biol.Chem., 274, 1999
2HVQ
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BU of 2hvq by Molmil
Structure of Adenylated full-length T4 RNA Ligase 2
Descriptor: Hypothetical 37.6 kDa protein in Gp24-hoc intergenic region, MAGNESIUM ION
Authors:Nandakumar, J, Lima, C.D.
Deposit date:2006-07-30
Release date:2006-10-17
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:RNA Ligase Structures Reveal the Basis for RNA Specificity and Conformational Changes that Drive Ligation Forward.
Cell(Cambridge,Mass.), 127, 2006
2HVS
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BU of 2hvs by Molmil
Structure of T4 RNA Ligase 2 with Nicked 5'-Adenylated nucleic acid duplex containing a 2'-deoxyribonucleotide at the nick
Descriptor: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5'-D(*AP*TP*TP*CP*CP*GP*AP*TP*AP*GP*TP*GP*GP*GP*GP*TP*CP*GP*CP*AP*AP*TP*TP*G)-3', 5'-D(*CP*AP*AP*TP*TP*GP*CP*GP*AP*C)-R(P*(OMC)P*C)-3', ...
Authors:Nandakumar, J, Lima, C.D.
Deposit date:2006-07-30
Release date:2006-10-17
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:RNA Ligase Structures Reveal the Basis for RNA Specificity and Conformational Changes that Drive Ligation Forward.
Cell(Cambridge,Mass.), 127, 2006

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