4DPH
 
 | | Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with P65 and NADPH | | Descriptor: | 2,4-diamino-6-methyl-5-[3-(2,4,5-trichlorophenoxy)propyloxy]pyrimidine, BETA-MERCAPTOETHANOL, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Yuthavong, Y, Vilaivan, T, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Chitnumsub, P, Tarnchompoo, B, Thongphanchang, C, Taweechai, S, Vanichtanakul, J, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-11-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target
Proc.Natl.Acad.Sci.USA, 109, 2012
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4DP3
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with P218 and NADPH | | Descriptor: | 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Yuthavong, Y, Vilaivan, T, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Chitnumsub, P, Tarnchompoo, B, Thongphanchang, C, Taweechai, S, Vanichtanakul, J, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-11-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target
Proc.Natl.Acad.Sci.USA, 109, 2012
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4DPD
 | | WILD TYPE PLASMODIUM FALCIPARUM DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE (PfDHFR-TS), DHF COMPLEX, NADP+, dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, DIHYDROFOLIC ACID, ... | | Authors: | Yuthavong, Y, Vilaivan, T, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Chitnumsub, P, Tarnchompoo, B, Thongphanchang, C, Taweechai, S, Vanichtanakul, J, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-11-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target
Proc.Natl.Acad.Sci.USA, 109, 2012
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4DDR
 | | Human dihydrofolate reductase complexed with NADPH and P218 | | Descriptor: | 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Yuthavong, Y, Tarnchompoo, B, Vilaivan, T, Chitnumsub, P, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Thongphanchang, C, Taweechai, S, Vanichtanankul, J, Rattanajak, R, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D. | | Deposit date: | 2012-01-19 | | Release date: | 2012-11-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target
Proc.Natl.Acad.Sci.USA, 109, 2012
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4RX0
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM265 | | Descriptor: | 2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Deng, X, Phillips, M, Tomchick, D. | | Deposit date: | 2014-12-08 | | Release date: | 2015-07-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A long-duration dihydroorotate dehydrogenase inhibitor (DSM265) for prevention and treatment of malaria.
Sci Transl Med, 7, 2015
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6VTY
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7C2P
 | | Structure of Egk Peptide | | Descriptor: | Plant defensing Egk | | Authors: | El Sahili, A. | | Deposit date: | 2020-05-08 | | Release date: | 2020-09-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Modulation of Lymphocyte Potassium Channel KV1.3 by Membrane-Penetrating, Joint-Targeting Immunomodulatory Plant Defensin.
Acs Pharmacol Transl Sci, 3, 2020
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7C31
 | | Crystal structure of the grapevine defensin VvK1 | | Descriptor: | Knot1 domain-containing protein | | Authors: | Chen, M.W, Chang, S.C, Chandy, K.G, Luo, D. | | Deposit date: | 2020-05-10 | | Release date: | 2020-09-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Modulation of Lymphocyte Potassium Channel KV1.3 by Membrane-Penetrating, Joint-Targeting Immunomodulatory Plant Defensin.
Acs Pharmacol Transl Sci, 3, 2020
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3SFK
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM267 | | Descriptor: | 2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Deng, X, Phillips, M. | | Deposit date: | 2011-06-13 | | Release date: | 2011-07-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structure-Guided Lead Optimization of Triazolopyrimidine-Ring Substituents Identifies Potent Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors with Clinical Candidate Potential.
J.Med.Chem., 54, 2011
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6PD9
 | | Crystal structure of MYST acetyltransferase domain in complex with inhibitor 60 | | Descriptor: | 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(1H-pyrazol-1-yl)benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | | Authors: | Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B. | | Deposit date: | 2019-06-18 | | Release date: | 2020-04-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
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6PDF
 | | Crystal structure of MYST acetyltransferase domain in complex with inhibitor 55 | | Descriptor: | 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(2H-1,2,3-triazol-2-yl)benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | | Authors: | Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B. | | Deposit date: | 2019-06-18 | | Release date: | 2020-04-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
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6PD8
 | | Crystal structure of MYST acetyltransferase domain in complex with inhibitor 39 | | Descriptor: | 5-ethoxy-2-fluoro-3-methyl-N'-(phenylsulfonyl)benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | | Authors: | Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B. | | Deposit date: | 2019-06-18 | | Release date: | 2020-04-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.738 Å) | | Cite: | Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
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6PDC
 | | Crystal structure of MYST acetyltransferase domain in complex with inhibitor 42 | | Descriptor: | 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(prop-2-en-1-yl)oxy]benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | | Authors: | Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B. | | Deposit date: | 2019-06-18 | | Release date: | 2020-04-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
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6PDB
 | | Crystal structure of MYST acetyltransferase domain in complex with inhibitor 80 | | Descriptor: | 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyrimidin-2-yl)benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | | Authors: | Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B. | | Deposit date: | 2019-06-18 | | Release date: | 2020-04-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
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6PDD
 | | Crystal structure of MYST acetyltransferase domain in complex with inhibitor 41 | | Descriptor: | 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(propan-2-yl)oxy]benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | | Authors: | Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B. | | Deposit date: | 2019-06-18 | | Release date: | 2020-04-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
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5FI8
 | | Crystal structure of plasmodium falciparum dihydroorotate dehydrogenase bounded with DSM422 (Tetrahydro-2-naphthyl and 2-indanyl triazolopyrimidine) | | Descriptor: | 2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Deng, X, Kokkonda, S, Tomchick, D, Phillips, M. | | Deposit date: | 2015-12-22 | | Release date: | 2016-05-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Tetrahydro-2-naphthyl and 2-Indanyl Triazolopyrimidines Targeting Plasmodium falciparum Dihydroorotate Dehydrogenase Display Potent and Selective Antimalarial Activity.
J.Med.Chem., 59, 2016
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5GVP
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS654 | | Descriptor: | 3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G. | | Deposit date: | 2016-09-06 | | Release date: | 2017-07-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
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5GVN
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS653 | | Descriptor: | 3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]phenyl]propanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G. | | Deposit date: | 2016-09-06 | | Release date: | 2017-07-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
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5GVL
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS182 | | Descriptor: | (4~{S})-6-azanyl-4-[3-cyano-5-[5-(methoxymethyl)thiophen-2-yl]phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G. | | Deposit date: | 2016-09-06 | | Release date: | 2017-07-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
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3HKN
 | | Human carbonic anhydrase II in complex with (2,3,4,6-Tetra-O-acetyl-beta-D-galactopyranosyl) -(1-4)-1,2,3,6-tetra-O-acetyl-1-thio-beta-D-glucopyranosylsulfonamide | | Descriptor: | 2,3,4,6-tetra-O-acetyl-beta-D-galactopyranose-(1-4)-(1S)-2,3,6-tri-O-acetyl-1,5-anhydro-1-sulfamoyl-D-glucitol, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Paul, B, Poulsen, S.-A, Hofmann, A. | | Deposit date: | 2009-05-25 | | Release date: | 2009-10-13 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | S-glycosyl primary sulfonamides--a new structural class for selective inhibition of cancer-associated carbonic anhydrases.
J.Med.Chem., 52, 2009
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3HKQ
 | | Human carbonic anhydrase II in complex with 1-S-D-Galactopyranosylsulfonamide | | Descriptor: | (1S)-1,5-anhydro-1-sulfamoyl-D-galactitol, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Paul, B, Poulsen, S.-A, Hofmann, A. | | Deposit date: | 2009-05-25 | | Release date: | 2009-10-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | S-glycosyl primary sulfonamides--a new structural class for selective inhibition of cancer-associated carbonic anhydrases.
J.Med.Chem., 52, 2009
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3HKU
 | | Human carbonic anhydrase II in complex with topiramate | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate | | Authors: | Paul, B, Poulsen, S.-A, Hofmann, A. | | Deposit date: | 2009-05-25 | | Release date: | 2009-10-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | S-glycosyl primary sulfonamides--a new structural class for selective inhibition of cancer-associated carbonic anhydrases.
J.Med.Chem., 52, 2009
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3HKT
 | | Human carbonic anhydrase II in complex with alpha-D-Glucopyranosyl-(1->4)-1-thio-beta-D-glucopyranosylsulfonamide | | Descriptor: | Carbonic anhydrase 2, ZINC ION, alpha-D-galactopyranose-(1-4)-(1S)-1,5-anhydro-1-sulfamoyl-D-galactitol | | Authors: | Paul, B, Poulsen, S.-A, Hofmann, A. | | Deposit date: | 2009-05-25 | | Release date: | 2009-10-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | S-glycosyl primary sulfonamides--a new structural class for selective inhibition of cancer-associated carbonic anhydrases.
J.Med.Chem., 52, 2009
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8DD5
 | | Crystal structure of KAT6A in complex with inhibitor CTx-648 (PF-9363) | | Descriptor: | 2,6-dimethoxy-N-{4-methoxy-6-[(1H-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}benzene-1-sulfonamide, Histone acetyltransferase KAT6A, ZINC ION | | Authors: | Greasley, S.E, Johnson, E, Brodsky, O. | | Deposit date: | 2022-06-17 | | Release date: | 2023-07-05 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Targeting KAT6A/KAT6B dependencies in breast cancer with a novel selective, orally bioavailable KAT6 inhibitor, CTx-648/PF-9363
To Be Published
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6VTN
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