5EK9
 
 | | Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline inhibitor | | Descriptor: | Bromodomain-containing protein 2, propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate | | Authors: | Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Picaud, S, Fedorov, O, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-11-03 | | Release date: | 2016-11-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors.
Bioorg. Med. Chem., 26, 2018
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3D27
 | | E. coli methionine aminopeptidase with Fe inhibitor W29 | | Descriptor: | 4-(3-ethylthiophen-2-yl)benzene-1,2-diol, MANGANESE (II) ION, Methionine aminopeptidase | | Authors: | Ye, Q.Z, Chai, S, He, H.Z. | | Deposit date: | 2008-05-07 | | Release date: | 2008-08-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of inhibitors of Escherichia coli methionine aminopeptidase with the Fe(II)-form selectivity and antibacterial activity.
J.Med.Chem., 51, 2008
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4P8Q
 | | Crystal Structure of Human Insulin Regulated Aminopeptidase with Alanine in Active Site | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Leucyl-cystinyl aminopeptidase, ... | | Authors: | Hermans, S.J, Ascher, D.B, Hancock, N.C, Holien, J.K, Michell, B, Morton, C.J, Parker, M.W. | | Deposit date: | 2014-03-31 | | Release date: | 2014-12-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.02 Å) | | Cite: | Crystal structure of human insulin-regulated aminopeptidase with specificity for cyclic peptides.
Protein Sci., 24, 2015
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4PJ6
 | | Crystal Structure of Human Insulin Regulated Aminopeptidase with Lysine in Active Site | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, LYSINE, ... | | Authors: | Hermans, S.J, Ascher, D.B, Hancock, N.C, Holien, J.K, Michell, B, Morton, C.J, Parker, M.W. | | Deposit date: | 2014-05-12 | | Release date: | 2014-12-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Crystal structure of human insulin-regulated aminopeptidase with specificity for cyclic peptides.
Protein Sci., 24, 2015
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3UM5
 | | 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
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3UM6
 | | 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
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3UM8
 | | 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
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5EA6
 | | Crystal Structure of Inhibitor BTA-9881 in Complex with Prefusion RSV F Glycoprotein | | Descriptor: | (9~{b}~{R})-9~{b}-(4-chlorophenyl)-1-pyridin-3-ylcarbonyl-2,3-dihydroimidazo[5,6]pyrrolo[1,2-~{a}]pyridin-5-one, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Fusion glycoprotein F0, ... | | Authors: | Battles, M.B, McLellan, J.S, Arnoult, E, Roymans, D, Langedijk, J.P. | | Deposit date: | 2015-10-15 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Molecular mechanism of respiratory syncytial virus fusion inhibitors.
Nat.Chem.Biol., 12, 2016
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6RHY
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3JSU
 | | Quadruple mutant(N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase(PFDHFR-TS) complexed with QN254, NADPH, and dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-triamine, Dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Yuthavong, Y, Diagana, T.T. | | Deposit date: | 2009-09-11 | | Release date: | 2010-07-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Preclinical evaluation of the antifolate QN254, 5-chloro- N'6'-(2,5-dimethoxy-benzyl)-quinazoline-2,4,6-triamine, as an antimalarial drug candidate
Antimicrob.Agents Chemother., 54, 2010
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6LEV
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH | | Descriptor: | 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Vanichtanankul, J, Vitsupakorn, D. | | Deposit date: | 2019-11-27 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.644 Å) | | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
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6LEU
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 42 and NADPH | | Descriptor: | 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Vanichtanankul, J, Vitsupakorn, D. | | Deposit date: | 2019-11-27 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
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6LHJ
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C452 (compound 16) and NADPH | | Descriptor: | 1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Vanichtanankul, J, Vitsupakorn, D. | | Deposit date: | 2019-12-09 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
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6LH9
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH | | Descriptor: | 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Vanichtanankul, J, Vitsupakorn, D. | | Deposit date: | 2019-12-07 | | Release date: | 2020-12-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.644 Å) | | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
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6LEZ
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH | | Descriptor: | 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Vanichtanankul, J, Vitsupakorn, D. | | Deposit date: | 2019-11-27 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.644 Å) | | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
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6LHI
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C466 (compound 42) and NADPH | | Descriptor: | 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Vanichtanankul, J, Vitsupakorn, D. | | Deposit date: | 2019-12-09 | | Release date: | 2020-12-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
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4XWY
 | | Crystal structure of human sepiapterin reductase in complex with an N-acetylserotinin analogue | | Descriptor: | N-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, ... | | Authors: | Johnsson, K, Hovius, R, Gorszka, K.I, Pojer, F. | | Deposit date: | 2015-01-29 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Reduction of Neuropathic and Inflammatory Pain through Inhibition of the Tetrahydrobiopterin Pathway.
Neuron, 86, 2015
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5O7M
 | | Single-shot pink beam serial crystallography: Phycocyanin (One chip, chip_1) | | Descriptor: | C-phycocyanin alpha chain, C-phycocyanin beta chain, PHYCOCYANOBILIN | | Authors: | Meents, A, Oberthuer, D, Lieske, J, Srajer, V, Sarrou, I. | | Deposit date: | 2017-06-09 | | Release date: | 2017-11-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Pink-beam serial crystallography.
Nat Commun, 8, 2017
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5EA5
 | | Crystal Structure of Inhibitor TMC-353121 in Complex with Prefusion RSV F Glycoprotein | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1-yl]methyl]-6-methyl-3-pyridinol, D(-)-TARTARIC ACID, ... | | Authors: | Battles, M.B, McLellan, J.S, Arnoult, E, Roymans, D, Langedijk, J.P. | | Deposit date: | 2015-10-15 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Molecular mechanism of respiratory syncytial virus fusion inhibitors.
Nat.Chem.Biol., 12, 2016
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5EA8
 | | Crystal Structure of Prefusion RSV F Glycoprotein Fusion Inhibitor Resistance Mutant D489Y | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, D(-)-TARTARIC ACID, Fusion glycoprotein F0, ... | | Authors: | Battles, M.B, McLellan, J.S, Arnoult, E, Roymans, D, Langedijk, J.P. | | Deposit date: | 2015-10-15 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Molecular mechanism of respiratory syncytial virus fusion inhibitors.
Nat.Chem.Biol., 12, 2016
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5EA7
 | | Crystal Structure of Inhibitor BMS-433771 in Complex with Prefusion RSV F Glycoprotein | | Descriptor: | 1-cyclopropyl-3-[[1-(4-oxidanylbutyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Fusion glycoprotein F0, ... | | Authors: | Battles, M.B, McLellan, J.S, Arnoult, E, Roymans, D, Langedijk, J.P. | | Deposit date: | 2015-10-15 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.851 Å) | | Cite: | Molecular mechanism of respiratory syncytial virus fusion inhibitors.
Nat.Chem.Biol., 12, 2016
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5EA4
 | | Crystal Structure of Inhibitor JNJ-49153390 in Complex with Prefusion RSV F Glycoprotein | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 3-[[5-bromanyl-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropyl-imidazo[4,5-c]pyridin-2-one, Fusion glycoprotein F0, ... | | Authors: | Battles, M.B, McLellan, J.S, Arnoult, E, Roymans, D, Langedijk, J.P. | | Deposit date: | 2015-10-15 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular mechanism of respiratory syncytial virus fusion inhibitors.
Nat.Chem.Biol., 12, 2016
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5EA3
 | | Crystal Structure of Inhibitor JNJ-2408068 in Complex with Prefusion RSV F Glycoprotein | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 2-[[2-[[1-(2-azanylethyl)piperidin-4-yl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol, Fusion glycoprotein F0, ... | | Authors: | Battles, M.B, McLellan, J.S, Arnoult, E, Langedijk, J.P, Roymans, D. | | Deposit date: | 2015-10-15 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Molecular mechanism of respiratory syncytial virus fusion inhibitors.
Nat.Chem.Biol., 12, 2016
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3RG9
 | | Trypanosoma brucei dihydrofolate reductase (TbDHFR) in complex with WR99210 | | Descriptor: | 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Vanichtanankul, J, Yuvaniyama, J, Yuthavong, Y. | | Deposit date: | 2011-04-08 | | Release date: | 2011-06-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Trypanosomal dihydrofolate reductase reveals natural antifolate resistance
Acs Chem.Biol., 6, 2011
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3QGT
 | | Crystal structure of Wild-type PfDHFR-TS COMPLEXED WITH NADPH, dUMP AND PYRIMETHAMINE | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Chitnumsub, P, Yuthavong, Y. | | Deposit date: | 2011-01-24 | | Release date: | 2011-06-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Trypanosomal dihydrofolate reductase reveals natural antifolate resistance
Acs Chem.Biol., 6, 2011
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