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7DID
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BU of 7did by Molmil
Mycoplasma genitalium RNase R in complex with ribose methylated single-stranded RNA
Descriptor: MAGNESIUM ION, RNA (5'-R(*AP*AP*AP*A)-3'), Ribonuclease R
Authors:Abula, A, Quan, X, Li, X, Yang, T, Li, T, Chen, Q, Ji, X.
Deposit date:2020-11-18
Release date:2021-03-17
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Molecular mechanism of RNase R substrate sensitivity for RNA ribose methylation.
Nucleic Acids Res., 49, 2021
8WGM
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BU of 8wgm by Molmil
Quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS V1/S, N51I+C59R+S108N+I164L) complexed with LA1, NADPH and dUMP
Descriptor: (3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
Authors:Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Arwon, U, Decharuangsilp, S, Yuthavong, Y, Kamchonwongpaisan, S.
Deposit date:2023-09-22
Release date:2024-09-11
Last modified:2024-09-25
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Flexible 2,4-diaminopyrimidine bearing a butyrolactone as Plasmodium falciparum dihydrofolate reductase inhibitors.
Bioorg.Chem., 153, 2024
8WGN
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BU of 8wgn by Molmil
Human dihydrofolate reductase (HsDHFR) complexed with NADPH and LA1
Descriptor: (3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Decharuangsilp, S, Arwon, U, Yuthavong, Y, Kamchonwongpaisan, S.
Deposit date:2023-09-22
Release date:2024-09-11
Last modified:2024-09-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Flexible 2,4-diaminopyrimidine bearing a butyrolactone as Plasmodium falciparum dihydrofolate reductase inhibitors.
Bioorg.Chem., 153, 2024
8YQ8
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BU of 8yq8 by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS V1/S) complexed with FB8, NADPH and dUMP
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[4-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxybutoxy]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
Authors:Vanichtanankul, J, Vitsupakorn, D, Saeyang, T, Arwon, U, Hoarau, M, Decharuangsilp, S, Kamchonwongpaisan, S, Yuthavong, Y.
Deposit date:2024-03-19
Release date:2024-09-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel flexible biphenyl Pf DHFR inhibitors with improved antimalarial activity.
Rsc Med Chem, 15, 2024
8YQ9
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BU of 8yq9 by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS V1/S) complexed with FB6, NADPH and dUMP
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[4-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
Authors:Vanichtanankul, J, Vitsupakorn, D, Saeyang, T, Arwon, U, Hoarau, M, Decharuangsilp, S, Kamchonwongpaisan, S, Yuthavong, Y.
Deposit date:2024-03-19
Release date:2024-09-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Novel flexible biphenyl Pf DHFR inhibitors with improved antimalarial activity.
Rsc Med Chem, 15, 2024
7XI7
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BU of 7xi7 by Molmil
Human dihydrofolate reductase complexed with P39
Descriptor: 6-hexyl-5-phenyl-pyrimidine-2,4-diamine, Dihydrofolate reductase, SULFATE ION
Authors:Vanichtanankul, J, Saeyang, T, Kamchonwongpaisan, S, Yuvaniyama, J, Yuthavong, Y.
Deposit date:2022-04-12
Release date:2022-06-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase.
Acs Chem.Biol., 17, 2022
7FGX
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BU of 7fgx by Molmil
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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BU of 7fgw by Molmil
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
4NIE
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BU of 4nie by Molmil
Crystal structure of the orphan nuclear receptor ROR(gamma)t ligand-binding domain in complex with small molecule ligand
Descriptor: 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE, N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide, Nuclear receptor ROR-gamma, ...
Authors:Ma, Y.L, Yang, L.Q.
Deposit date:2013-11-06
Release date:2013-12-11
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Discovery of Tertiary Amine and Indole Derivatives as Potent ROR gamma t Inverse Agonists.
Acs Med.Chem.Lett., 5, 2014
6INH
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BU of 6inh by Molmil
A glycosyltransferase with UDP and the substrate
Descriptor: 1-O-[(8alpha,9beta,10alpha,13alpha)-13-(beta-D-glucopyranosyloxy)-18-oxokaur-16-en-18-yl]-beta-D-glucopyranose, GLYCEROL, UDP-glycosyltransferase 76G1, ...
Authors:Zhu, X.
Deposit date:2018-10-25
Release date:2019-07-31
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Hydrophobic recognition allows the glycosyltransferase UGT76G1 to catalyze its substrate in two orientations.
Nat Commun, 10, 2019
6ING
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BU of 6ing by Molmil
A complex structure of H25A mutant of glycosyltransferase with UDP
Descriptor: GLYCEROL, UDP-glycosyltransferase 76G1, URIDINE-5'-DIPHOSPHATE
Authors:Zhu, X, Naismith, J.H.
Deposit date:2018-10-25
Release date:2019-07-31
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.698 Å)
Cite:Hydrophobic recognition allows the glycosyltransferase UGT76G1 to catalyze its substrate in two orientations.
Nat Commun, 10, 2019
6KJY
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BU of 6kjy by Molmil
Galectin-13 variant C136S/C138S
Descriptor: Galactoside-binding soluble lectin 13
Authors:Su, J.
Deposit date:2019-07-23
Release date:2019-10-16
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Galectin-13/placental protein 13: redox-active disulfides as switches for regulating structure, function and cellular distribution.
Glycobiology, 30, 2020
6KJW
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BU of 6kjw by Molmil
Galectin-13 variant C136S
Descriptor: Galactoside-binding soluble lectin 13
Authors:Su, J.
Deposit date:2019-07-23
Release date:2019-10-16
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Galectin-13/placental protein 13: redox-active disulfides as switches for regulating structure, function and cellular distribution.
Glycobiology, 30, 2020
8YBQ
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BU of 8ybq by Molmil
Choline transporter BetT - CHT bound
Descriptor: BCCT family transporter, CHOLINE ION
Authors:Yang, T.J, Nian, Y.W, Lin, H.J, Li, J, Zhang, J.R, Fan, M.R.
Deposit date:2024-02-16
Release date:2024-09-04
Method:ELECTRON MICROSCOPY (2.59 Å)
Cite:Structure and mechanism of the osmoregulated choline transporter BetT.
Sci Adv, 10, 2024
8YBR
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BU of 8ybr by Molmil
Choline transporter BetT
Descriptor: BCCT family transporter
Authors:Yang, T.J, Nian, Y.W, Lin, H.J, Li, J, Zhang, J.R, Fan, M.R.
Deposit date:2024-02-16
Release date:2024-09-04
Method:ELECTRON MICROSCOPY (2.57 Å)
Cite:Structure and mechanism of the osmoregulated choline transporter BetT.
Sci Adv, 10, 2024
6KJX
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BU of 6kjx by Molmil
Galectin-13 variant C138S
Descriptor: Galactoside-binding soluble lectin 13
Authors:Su, J.
Deposit date:2019-07-23
Release date:2019-10-16
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Galectin-13/placental protein 13: redox-active disulfides as switches for regulating structure, function and cellular distribution.
Glycobiology, 30, 2020
7FIC
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BU of 7fic by Molmil
Reversible lysine-targeted probes reveal residence time-based kinase selectivity in vivo
Descriptor: 6-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-2-[4-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazin-1-yl]-~{N}-prop-2-ynyl-pyrimidine-4-carboxamide, Aurora kinase A, CHLORIDE ION
Authors:Craven, G.B, Wan, X.B, Taunton, J.
Deposit date:2021-07-31
Release date:2022-06-08
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Reversible lysine-targeted probes reveal residence time-based kinase selectivity.
Nat.Chem.Biol., 18, 2022
7XPN
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BU of 7xpn by Molmil
Structure of the Spring Viraemia of Carp Virus Nucleoprotein
Descriptor: Nucleoprotein
Authors:Wang, Z.X, Liu, B, Zhang, Y.A, Ouyang, S.Y.
Deposit date:2022-05-04
Release date:2023-05-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3.98 Å)
Cite:Structure of the Spring Viraemia of Carp Virus Ribonucleoprotein Complex Reveals Its Assembly Mechanism and Application in Antiviral Drug Screening.
J.Virol., 97, 2023
6U09
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BU of 6u09 by Molmil
Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking
Descriptor: 3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride, Eukaryotic translation initiation factor 4E
Authors:Wan, X.B, Shoichet, B.K, Taunton, J.
Deposit date:2019-08-13
Release date:2019-10-23
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking.
J.Am.Chem.Soc., 142, 2020
6U06
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BU of 6u06 by Molmil
Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking
Descriptor: 3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride, Eukaryotic translation initiation factor 4E
Authors:Wan, X.B, Shoichet, B.K, Taunton, J.
Deposit date:2019-08-13
Release date:2019-10-16
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking.
J.Am.Chem.Soc., 142, 2020
7D3D
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BU of 7d3d by Molmil
Crystal structure of SPOP bound with a peptide
Descriptor: GLU-VAL-SER-ILE-ILE-GLN-GLY-ALA-ASP-SER-THR-THR, GLYCEROL, Speckle-type POZ protein
Authors:Yang, C.-G, Gan, J.H.
Deposit date:2020-09-18
Release date:2020-11-18
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:A peptide binder of E3 ligase adaptor SPOP disrupts oncogenic SPOP-protein interactions in kidney cancer cells.
Chin.J.Chem., 39, 2021
6KI7
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BU of 6ki7 by Molmil
Pyrophosphatase mutant K30R from Acinetobacter baumannii
Descriptor: Inorganic pyrophosphatase
Authors:Su, J.
Deposit date:2019-07-17
Release date:2019-10-02
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Crystal Structures of Pyrophosphatase from Acinetobacter baumannii: Snapshots of Pyrophosphate Binding and Identification of a Phosphorylated Enzyme Intermediate.
Int J Mol Sci, 20, 2019
6K21
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BU of 6k21 by Molmil
Pyrophosphatase from Acinetobacter baumannii
Descriptor: Inorganic pyrophosphatase, MAGNESIUM ION, SODIUM ION
Authors:Su, J.
Deposit date:2019-05-13
Release date:2019-10-02
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structures of Pyrophosphatase from Acinetobacter baumannii: Snapshots of Pyrophosphate Binding and Identification of a Phosphorylated Enzyme Intermediate.
Int J Mol Sci, 20, 2019
6K27
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BU of 6k27 by Molmil
Pyrophosphatase with PPi from Acinetobacter baumannii
Descriptor: DIPHOSPHATE, Inorganic pyrophosphatase, MAGNESIUM ION
Authors:Su, J.
Deposit date:2019-05-13
Release date:2019-10-02
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Crystal Structures of Pyrophosphatase from Acinetobacter baumannii: Snapshots of Pyrophosphate Binding and Identification of a Phosphorylated Enzyme Intermediate.
Int J Mol Sci, 20, 2019

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数据于2024-11-13公开中

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