5ZCG
 
 | | Crystal structure of OsPP2C50 S265L/I267V:OsPYL/RCAR3 with (+)-ABA | | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, ABA receptor RCAR3, MAGNESIUM ION, ... | | Authors: | Lee, S, Han, S. | | Deposit date: | 2018-02-17 | | Release date: | 2019-03-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Comprehensive survey of the VxG Phi L motif of PP2Cs from Oryza sativa reveals the critical role of the fourth position in regulation of ABA responsiveness.
Plant Mol.Biol., 101, 2019
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5ZGG
 | | NMR structure of p75NTR transmembrane domain in complex with NSC49652 | | Descriptor: | (2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one, Tumor necrosis factor receptor superfamily member 16 | | Authors: | Lin, Z, Ibanez, C. | | Deposit date: | 2018-03-08 | | Release date: | 2019-03-13 | | Last modified: | 2019-09-25 | | Method: | SOLUTION NMR | | Cite: | A Small Molecule Targeting the Transmembrane Domain of Death Receptor p75NTRInduces Melanoma Cell Death and Reduces Tumor Growth.
Cell Chem Biol, 25, 2018
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6N3P
 | | Crosslinked AcpP=FabZ complex from E. coli Type II FAS | | Descriptor: | 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ, Acyl carrier protein, N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide | | Authors: | Smith, J.L, Dodge, G.J. | | Deposit date: | 2018-11-15 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and dynamical rationale for fatty acid unsaturation inEscherichia coli.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6WNY
 | | Crystal structure of BACE1 in complex with (Z)-fluoro-olefin containing compound 15 | | Descriptor: | 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile, Beta-secretase 1, IODIDE ION | | Authors: | Whittington, D.A. | | Deposit date: | 2020-04-23 | | Release date: | 2020-06-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | The development of a structurally distinct series of BACE1 inhibitors via the (Z)-fluoro-olefin amide bioisosteric replacement.
Bioorg.Med.Chem.Lett., 30, 2020
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6WV5
 | | Human VKOR C43S mutant with vitamin K1 epoxide | | Descriptor: | (2R,3R)-2-hydroxy-3-methyl-2-[(2E,7S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydronaphthalene-1,4-dione, Vitamin K epoxide reductase Cys43Ser mutant, termini restrained by green fluorescent protein | | Authors: | Liu, S, Sukumar, N, Li, W. | | Deposit date: | 2020-05-05 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis of antagonizing the vitamin K catalytic cycle for anticoagulation.
Science, 371, 2021
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6N8X
 | | Hsp90-alpha bound to PU-11-trans | | Descriptor: | 9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine, Heat shock protein HSP 90-alpha | | Authors: | Huck, J.D, Que, N.L.S, Gewirth, D.T. | | Deposit date: | 2018-11-30 | | Release date: | 2019-07-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.49484479 Å) | | Cite: | Structures of Hsp90 alpha and Hsp90 beta bound to a purine-scaffold inhibitor reveal an exploitable residue for drug selectivity.
Proteins, 87, 2019
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6KJZ
 | | Crystal structure of PDE4D catalytic domain complexed with compound 1 | | Descriptor: | 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | | Deposit date: | 2019-07-23 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.200001 Å) | | Cite: | Discovery and Optimization of alpha-Mangostin Derivatives as Novel PDE4 Inhibitors for the Treatment of Vascular Dementia.
J.Med.Chem., 63, 2020
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6KLI
 | | Crystal Structure of the Zea Mays laccase 3 complexed with sinapyl | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol, ... | | Authors: | Xie, T, Liu, Z.C, Wang, G.G. | | Deposit date: | 2019-07-30 | | Release date: | 2020-01-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis for monolignol oxidation by a maize laccase.
Nat.Plants, 6, 2020
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7T3N
 | | R184Q/E191Q mutant of rat vesicular glutamate transporter 2 (VGLUT2) | | Descriptor: | (1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID, (2R)-2-(methoxymethyl)-4-{[(25R)-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside, Vesicular glutamate transporter 2 | | Authors: | Li, F, Stroud, R.M, Edwards, R.H. | | Deposit date: | 2021-12-08 | | Release date: | 2022-12-14 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Substrate Recognition, Directional Flux, and Allostery in a Synaptic Vesicle Glutamate Transporter
To Be Published
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7T9U
 | | Crystal structure of hSTING with an agonist (SHR169224) | | Descriptor: | (3S,4S)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4-(prop-2-en-1-yl)-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide, CALCIUM ION, Stimulator of interferon genes protein | | Authors: | Chowdhury, R, Miller, M. | | Deposit date: | 2021-12-20 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | SHR1032, a novel STING agonist, stimulates anti-tumor immunity and directly induces AML apoptosis.
Sci Rep, 12, 2022
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7T9E
 | | Crystal structure of dehaloperoxidase B in complex with +(-)-limonene oxide | | Descriptor: | (1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane, Dehaloperoxidase B, GLYCEROL, ... | | Authors: | de Serrano, V.S, Ghiladi, R.A, Malewschik, T, Yun, D. | | Deposit date: | 2021-12-18 | | Release date: | 2023-01-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | The Multifunctional Globin Dehaloperoxidase as a Biocatalyst in the Oxidation of Monoterpenes
To Be Published
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7T9D
 | | Crystal structure of dehaloperoxidase B in complex with -(-) limonene oxide | | Descriptor: | (1S,4S,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane, Dehaloperoxidase B, GLYCEROL, ... | | Authors: | de Serran, V.S, Ghiladi, R.A, Malewschik, T, Yun, D. | | Deposit date: | 2021-12-18 | | Release date: | 2023-01-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | The Multifunctional Globin Dehaloperoxidase as a Biocatalyst in the Oxidation of Monoterpenes
To Be Published
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7TJ9
 | | Cryo-EM structure of the human Nax channel in complex with beta3 solved in GDN | | Descriptor: | (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Noland, C.L, Kschonsak, M, Ciferri, C, Payandeh, J. | | Deposit date: | 2022-01-14 | | Release date: | 2022-03-30 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structure-guided unlocking of Na X reveals a non-selective tetrodotoxin-sensitive cation channel.
Nat Commun, 13, 2022
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7U1O
 | | Crystal structure of queuine salvage enzyme DUF2419 complexed with queuosine | | Descriptor: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-beta-D-ribofuranosyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, DI(HYDROXYETHYL)ETHER, MALONATE ION, ... | | Authors: | Hung, S.-H, Swairjo, M.A. | | Deposit date: | 2022-02-21 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural basis of Qng1-mediated salvage of the micronutrient queuine from queuosine-5'-monophosphate as the biological substrate.
Nucleic Acids Res., 51, 2023
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7U5A
 | | Crystal structure of queuine salvage enzyme DUF2419 mutant K199C, complexed with queuosine | | Descriptor: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-beta-D-ribofuranosyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, MALONATE ION, Queuine salvage enzyme DUF2419 | | Authors: | Hung, S.-H, Swairjo, M.A. | | Deposit date: | 2022-03-01 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis of Qng1-mediated salvage of the micronutrient queuine from queuosine-5'-monophosphate as the biological substrate.
Nucleic Acids Res., 51, 2023
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7UW2
 | | Crystal structure of human Retinoid X receptor alpha ligand binding domain complex with UAB116 and coactivator peptide GRIP-1 | | Descriptor: | (2E,4E,6Z,8E)-8-{3-[(2S)-butan-2-yl]-2-(3-methylbutyl)cyclohex-2-en-1-ylidene}-3,7-dimethylocta-2,4,6-trienoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Chattopadhyay, D, Yang, Z, Atigadda, V. | | Deposit date: | 2022-05-02 | | Release date: | 2023-03-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Conformationally Defined Rexinoids for the Prevention of Inflammation and Nonmelanoma Skin Cancers.
J.Med.Chem., 65, 2022
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7UW4
 | | Crystal structure of human Retinoid X receptor alpha ligand binding domain complex with UAB113 and coactivator peptide GRIP-1 | | Descriptor: | (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Chattopadhyay, D, Yang, Z, Atigadda, V. | | Deposit date: | 2022-05-02 | | Release date: | 2023-03-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Conformationally Defined Rexinoids for the Prevention of Inflammation and Nonmelanoma Skin Cancers.
J.Med.Chem., 65, 2022
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7UTY
 | | First bromodomain of BRD4 liganded with compound 2c | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate | | Authors: | Schonbrunn, E, Chan, A. | | Deposit date: | 2022-04-28 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | 1,4-Dihydropyridinebutyrolactone-derived ring-opened ester and amide analogs targeting BET bromodomains.
Arch Pharm, 355, 2022
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7UUU
 | | First bromodomain of BRDT liganded with compound 2c | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain testis-specific protein, prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate | | Authors: | Schonbrunn, E, Chan, A. | | Deposit date: | 2022-04-29 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | 1,4-Dihydropyridinebutyrolactone-derived ring-opened ester and amide analogs targeting BET bromodomains.
Arch Pharm, 355, 2022
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7UVD
 | | Sco GlgEI-V279S in complex with cyclohexyl carbasugar | | Descriptor: | (1R,4S,5S,6R)-4-(cyclohexylamino)-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-D-glucopyranoside, Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase 1, DI(HYDROXYETHYL)ETHER | | Authors: | Jayasinghe, T.D, Ronning, D.R. | | Deposit date: | 2022-04-30 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Sco GlgEI-V279S in complex with cyclohexyl carbasugar
To Be Published
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7V33
 | | Active state complex I from rotenone-NADH dataset | | Descriptor: | (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one, (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ... | | Authors: | Gu, J.K, Yang, M.J. | | Deposit date: | 2021-08-10 | | Release date: | 2022-03-02 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | The coupling mechanism of mammalian mitochondrial complex I.
Nat.Struct.Mol.Biol., 29, 2022
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7V31
 | | Active state complex I from rotenone dataset | | Descriptor: | (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one, (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ... | | Authors: | Gu, J.K, Yang, M.J. | | Deposit date: | 2021-08-10 | | Release date: | 2022-03-02 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | The coupling mechanism of mammalian mitochondrial complex I.
Nat.Struct.Mol.Biol., 29, 2022
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7U0S
 | | Crystal Structure of FK506-binding protein 1A from Aspergillus fumigatus Bound to Ascomycin | | Descriptor: | (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,22R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone, ACETATE ION, FK506-binding protein 1A, ... | | Authors: | DeBouver, N.D, Fox III, D, Hoy, M.J, Heitman, J, Lorimer, D.D, Horanyi, P.S, Edwards, T.E, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2022-02-18 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Guided Synthesis of FK506 and FK520 Analogs with Increased Selectivity Exhibit In Vivo Therapeutic Efficacy against Cryptococcus.
Mbio, 13, 2022
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7U0T
 | | Crystal Structure of a human Calcineurin A - Calcineurin B fusion bound to FKBP12 and FK-520 | | Descriptor: | (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,22R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Fox III, D, Mayclin, S.J, DeBouver, N.D, Hoy, M.J, Heitman, J, Lorimer, D.D, Horanyi, P.S, Edwards, T.E, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2022-02-18 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-Guided Synthesis of FK506 and FK520 Analogs with Increased Selectivity Exhibit In Vivo Therapeutic Efficacy against Cryptococcus.
Mbio, 13, 2022
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7TX8
 | | Long form D7 protein from Anopheles darlingi with U46619 and serotonin bound | | Descriptor: | (5Z)-7-{(1R,4S,5S,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid, Long form D7 salivary protein, SEROTONIN | | Authors: | Andersen, J.F, Alvarenga, P.H. | | Deposit date: | 2022-02-08 | | Release date: | 2022-06-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Functional aspects of evolution in a cluster of salivary protein genes from mosquitoes.
Insect Biochem.Mol.Biol., 146, 2022
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