9DLY
 
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM1211 ((R)-3-(amino(6-(trifluoromethyl)pyridin-3-yl)methyl)-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one) | | Descriptor: | 3-{(R)-amino[6-(trifluoromethyl)pyridin-3-yl]methyl}-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one, 6-[bis(oxidanyl)methyl]-5~{H}-pyrimidine-2,4-dione, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Deng, X, Tomchic, D, Phillips, M. | | Deposit date: | 2024-09-11 | | Release date: | 2025-01-01 | | Last modified: | 2025-01-22 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure-Based Discovery and Development of Highly Potent Dihydroorotate Dehydrogenase Inhibitors for Malaria Chemoprevention.
J.Med.Chem., 68, 2025
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9DLK
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM1398 ((S)-3-(amino(3-chloro-4-(trifluoromethyl)phenyl)(cyclopropyl)methyl)-6-cyclopropyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one) | | Descriptor: | 3-[(R)-amino[3-chloro-4-(trifluoromethyl)phenyl](cyclopropyl)methyl]-6-cyclopropyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one, 6-[bis(oxidanyl)methyl]-5~{H}-pyrimidine-2,4-dione, ACETIC ACID, ... | | Authors: | Deng, X, Tomchick, D, Phillips, M. | | Deposit date: | 2024-09-11 | | Release date: | 2025-01-01 | | Last modified: | 2025-01-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-Based Discovery and Development of Highly Potent Dihydroorotate Dehydrogenase Inhibitors for Malaria Chemoprevention.
J.Med.Chem., 68, 2025
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9DKQ
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM1153 (4,6-dicyclopropyl-3-(3-fluoro-4-(trifluoromethyl)benzyl)-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one) | | Descriptor: | 4,6-dicyclopropyl-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one, 6-[bis(oxidanyl)methyl]-5~{H}-pyrimidine-2,4-dione, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Deng, X, Tomchic, D, Phillips, M. | | Deposit date: | 2024-09-09 | | Release date: | 2025-01-01 | | Last modified: | 2025-01-22 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Structure-Based Discovery and Development of Highly Potent Dihydroorotate Dehydrogenase Inhibitors for Malaria Chemoprevention.
J.Med.Chem., 68, 2025
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5M1H
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9DKO
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM1010 (6-cyclopropyl-2,4-dimethyl-3-(4-(trifluoromethyl)benzyl)-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one) | | Descriptor: | 6-[bis(oxidanyl)methyl]-5~{H}-pyrimidine-2,4-dione, 6-cyclopropyl-2,4-dimethyl-3-{[4-(trifluoromethyl)phenyl]methyl}-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Deng, X, Tomchick, D, Phillips, M. | | Deposit date: | 2024-09-09 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure-Based Discovery and Development of Highly Potent Dihydroorotate Dehydrogenase Inhibitors for Malaria Chemoprevention.
J.Med.Chem., 68, 2025
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5M6Y
 | | Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2016-10-26 | | Release date: | 2018-06-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.367 Å) | | Cite: | Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with differently methylated Fasudil-derived ligands
To be Published
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5M75
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5FMB
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5FMD
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5MLU
 | | Crystal structure of the PFV GAG CBS bound to a mononucleosome | | Descriptor: | DNA (145-MER), Histone H2A type 1, Histone H2B, ... | | Authors: | Pye, V.E, Maskell, D.P, Lesbats, P, Cherepanov, P. | | Deposit date: | 2016-12-07 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for spumavirus GAG tethering to chromatin.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5FK7
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7RXL
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9B9H
 | | Crystal structure of the ternary complex of DCAF1 and WDR5 with PROTAC, OICR-40333 | | Descriptor: | DDB1- and CUL4-associated factor 1, N-{(1P)-5'-({(17E)-18-[(3P)-4-{[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-16-oxo-3,6,9,12-tetraoxa-15-azaoctadec-17-en-1-yl}carbamoyl)-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide, WD repeat-containing protein 5 | | Authors: | Mabanglo, M.F, Wilson, B.J, Alvarez, H.G, Hoffer, L, Al-awar, R, Vedadi, M. | | Deposit date: | 2024-04-02 | | Release date: | 2024-11-06 | | Last modified: | 2024-12-04 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal structures of DCAF1-PROTAC-WDR5 ternary complexes provide insight into DCAF1 substrate specificity.
Nat Commun, 15, 2024
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9B9W
 | | Crystal structure of the ternary complex of DCAF1 and WDR5 with PROTAC, OICR-40792 | | Descriptor: | (4P)-N-[(1R)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(25E)-1-{(1P)-6-fluoro-3'-[4-fluoro-2-(trifluoromethyl)benzamido]-4'-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-1,24-dioxo-5,8,11,14,17,20-hexaoxa-2,23-diazahexacos-25-en-26-yl]-1H-pyrrole-3-carboxamide, DDB1- and CUL4-associated factor 1, WD repeat-containing protein 5 | | Authors: | Mabanglo, M.F, Wilson, B.J, Mamai, A, Hoffer, L, Al-awar, R, Vedadi, M. | | Deposit date: | 2024-04-03 | | Release date: | 2024-11-06 | | Last modified: | 2024-12-04 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Crystal structures of DCAF1-PROTAC-WDR5 ternary complexes provide insight into DCAF1 substrate specificity.
Nat Commun, 15, 2024
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9B9T
 | | Crystal structure of the ternary complex of DCAF1 and WDR5 with PROTAC, OICR-40407 | | Descriptor: | DDB1- and CUL4-associated factor 1, N-{(1P)-5'-[(17-{(4P)-4-[(2P)-4-{[(1R)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-1H-pyrazol-1-yl}-16-oxo-3,6,9,12-tetraoxa-15-azaheptadecan-1-yl)carbamoyl]-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide, WD repeat-containing protein 5 | | Authors: | Mabanglo, M.F, Wilson, B.J, Krausser, C, Hoffer, L, Al-awar, R, Vedadi, M. | | Deposit date: | 2024-04-03 | | Release date: | 2024-11-06 | | Last modified: | 2024-12-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structures of DCAF1-PROTAC-WDR5 ternary complexes provide insight into DCAF1 substrate specificity.
Nat Commun, 15, 2024
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9B2M
 | | Hemagglutinin H1 New Caledonia 1999 in complex with monoclonal antibody Fab 43_S0008 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain monoclonal antibody Fab 3_S0008, Hemagglutinin HA1 chain, ... | | Authors: | Torrents de la Pena, A, de Paiva Froes Rocha, R, Ward, A.B, Ataca, S, Kanekiyo, M. | | Deposit date: | 2024-03-15 | | Release date: | 2024-12-11 | | Method: | ELECTRON MICROSCOPY (3.09 Å) | | Cite: | Modulating the immunodominance hierarchy of immunoglobulin germline-encoded structural motifs targeting the influenza hemagglutinin stem.
Cell Rep, 43, 2024
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1X32
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9DLW
 | | Crystal structure of the ternary complex of DCAF1 and WDR5 with PROTAC, OICR-41114 | | Descriptor: | DDB1- and CUL4-associated factor 1, N-{(1P)-5'-({(32E)-33-[(3P)-4-{[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-31-oxo-3,6,9,12,15,18,21,24,27-nonaoxa-30-azatritriacont-32-en-1-yl}carbamoyl)-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide, WD repeat-containing protein 5 | | Authors: | Mabanglo, M.F, Mamai, A, Wilson, B.J, Hoffer, L, Al-awar, R, Vedadi, M. | | Deposit date: | 2024-09-11 | | Release date: | 2024-11-06 | | Last modified: | 2024-12-04 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystal structures of DCAF1-PROTAC-WDR5 ternary complexes provide insight into DCAF1 substrate specificity.
Nat Commun, 15, 2024
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8OME
 | | Crystal structure of hKHK-A in complex with compound-4 | | Descriptor: | Ketohexokinase, compound | | Authors: | Ebenhoch, R, Pautsch, A. | | Deposit date: | 2023-03-31 | | Release date: | 2023-09-27 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design.
Acta Crystallogr D Struct Biol, 79, 2023
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8OMF
 | | Crystal structure of hKHK-C in complex with compound-4 | | Descriptor: | Ketohexokinase, SULFATE ION, compound | | Authors: | Ebenhoch, R, Pautsch, A. | | Deposit date: | 2023-03-31 | | Release date: | 2023-09-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design.
Acta Crystallogr D Struct Biol, 79, 2023
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8OMG
 | | Crystal structure of mKHK (apo) | | Descriptor: | Ketohexokinase | | Authors: | Ebenhoch, E, Pautsch, P. | | Deposit date: | 2023-03-31 | | Release date: | 2023-09-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design.
Acta Crystallogr D Struct Biol, 79, 2023
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8OMD
 | | Crystal structure of mKHK in complex with compound-4 | | Descriptor: | Ketohexokinase, compound | | Authors: | Ebenhoch, R, Pautsch, A. | | Deposit date: | 2023-03-31 | | Release date: | 2023-09-27 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design.
Acta Crystallogr D Struct Biol, 79, 2023
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4NE5
 | | Human MHF1-MHF2 complex | | Descriptor: | Centromere protein S, Centromere protein X | | Authors: | Zhao, Q, Saro, D, Sachpatzidis, A, Sung, P, Xiong, Y. | | Deposit date: | 2013-10-28 | | Release date: | 2013-12-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The MHF complex senses branched DNA by binding a pair of crossover DNA duplexes.
Nat Commun, 5, 2014
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8OMK
 | | hKHK-C in complex with ADP & fructose 1-phosphate | | Descriptor: | 1-O-phosphono-beta-D-fructofuranose, ADENOSINE-5'-DIPHOSPHATE, Ketohexokinase, ... | | Authors: | Ebenhoch, R, Pautsch, A. | | Deposit date: | 2023-03-31 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Discovery of BI-9787, a potent zwitterionic ketohexokinase inhibitor with oral bioavailability.
Bioorg.Med.Chem.Lett., 112, 2024
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6SXU
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