7SXG
 
 | | BIO-8546 bound GSK3alpha-axin complex | | Descriptor: | (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Axin peptide, Glycogen synthase kinase-3 alpha | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-11-23 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
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7SXF
 | | BIO-2895 (BRD0705) bound GSK3alpha-axin complex | | Descriptor: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Axin peptide, CALCIUM ION, ... | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-11-23 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
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7SXH
 | | BIO-8546 bound GSK3beta-axin complex | | Descriptor: | (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Glycogen synthase kinase-3 beta, axin peptide | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-11-23 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
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1G05
 | | HETEROCYCLE-BASED MMP INHIBITOR WITH P2'SUBSTITUENTS | | Descriptor: | 1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO-PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE, CALCIUM ION, STROMELYSIN-1 PRECURSOR, ... | | Authors: | Pikul, S, Dunham, K.M, Almstead, N.G, De, B, Natchus, M.G, Taiwo, Y.O, Williams, L.E, Hynd, B.A, Hsieh, L.C, Janusz, M.J. | | Deposit date: | 2000-10-05 | | Release date: | 2001-10-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Heterocycle-based MMP inhibitors with P2' substituents.
Bioorg.Med.Chem.Lett., 11, 2001
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8QDH
 | | Engineered LmrR carrying a cyclic boronate ester formed between Tris and p-boronophenylalanine at position 89 | | Descriptor: | GLYCEROL, Transcriptional regulator, PadR-like family | | Authors: | Thunnissen, A.M.W.H, Rozeboom, H.J, Longwitz, L, Leveson-Gower, R.B, Roelfes, G. | | Deposit date: | 2023-08-29 | | Release date: | 2024-05-01 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Boron catalysis in a designer enzyme.
Nature, 629, 2024
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8GDI
 | | X-ray crystal structure of CYP124A1 from Mycobacterium Marinum in complex with 7-ketocholesterol | | Descriptor: | (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one, Cytochrome P450 124A1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Ghith, A, Bruning, J.B, Bell, S.G. | | Deposit date: | 2023-03-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | The oxidation of cholesterol derivatives by the CYP124 and CYP142 enzymes from Mycobacterium marinum.
J.Steroid Biochem.Mol.Biol., 231, 2023
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6YSL
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5KAN
 | | Crystal structure of multidonor HV1-18-class broadly neutralizing Influenza A antibody 16.g.07 in complex with A/Hong Kong/1-4-MA21-1/1968 (H3N2) Hemagglutinin | | Descriptor: | 16.g.07 Heavy chain, 16.g.07 Light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D. | | Deposit date: | 2016-06-01 | | Release date: | 2016-11-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.785 Å) | | Cite: | Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses.
Cell(Cambridge,Mass.), 166, 2016
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6C0K
 | | Crystal structure of HIV-1 K103N mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | Deposit date: | 2018-01-01 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.958 Å) | | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
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6VN2
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 18 | | Descriptor: | 1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione, ACETATE ION, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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6VN3
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 23 | | Descriptor: | 1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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6XKW
 | | R. capsulatus CIII2CIV bipartite super-complex (SC-2A) with CcoH/cy | | Descriptor: | COPPER (II) ION, Cbb3-type cytochrome c oxidase subunit CcoP, Cytochrome b, ... | | Authors: | Steimle, S, Van Eeuwen, T, Ozturk, Y, Kim, H.J, Braitbard, M, Selamoglu, N, Garcia, B.A, Schneidman-Duhovny, D, Murakami, K, Daldal, F. | | Deposit date: | 2020-06-27 | | Release date: | 2020-12-30 | | Last modified: | 2021-03-03 | | Method: | ELECTRON MICROSCOPY (5.2 Å) | | Cite: | Cryo-EM structures of engineered active bc 1 -cbb 3 type CIII 2 CIV super-complexes and electronic communication between the complexes.
Nat Commun, 12, 2021
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6XKX
 | | R. capsulatus CIII2CIV tripartite super-complex, conformation A (SC-1A) | | Descriptor: | COPPER (II) ION, Cbb3-type cytochrome c oxidase subunit CcoP,Cytochrome c-type cyt cy, Cytochrome b, ... | | Authors: | Steimle, S, Van Eeuwen, T, Ozturk, Y, Kim, H.J, Braitbard, M, Selamoglu, N, Garcia, B.A, Schneidman-Duhovny, D, Murakami, K, Daldal, F. | | Deposit date: | 2020-06-27 | | Release date: | 2020-12-30 | | Last modified: | 2021-03-03 | | Method: | ELECTRON MICROSCOPY (6.1 Å) | | Cite: | Cryo-EM structures of engineered active bc 1 -cbb 3 type CIII 2 CIV super-complexes and electronic communication between the complexes.
Nat Commun, 12, 2021
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8GHS
 | | Empty HBV Cp183 capsid with importin-beta, subparticle reconstruction at 2-fold location | | Descriptor: | Capsid protein | | Authors: | Kim, C, Schlicksup, C.J, Hadden-Perilla, J.A, Wang, J.C.-Y, Zlotnick, A. | | Deposit date: | 2023-03-10 | | Release date: | 2023-08-09 | | Last modified: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structure of the Hepatitis B virus capsid quasi-6-fold with a trapped C-terminal domain reveals capsid movements associated with domain exit.
J.Biol.Chem., 299, 2023
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8G3K
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1GKB
 | | CONCANAVALIN A, NEW CRYSTAL FORM | | Descriptor: | CALCIUM ION, CONCANAVALIN A, MAGNESIUM ION, ... | | Authors: | Kantardjieff, K, Rupp, B, Hoechtl, P, Segelke, B. | | Deposit date: | 2001-08-10 | | Release date: | 2001-08-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Concanavalin a in a Dimeric Crystal Form: Revisiting Structural Accuracy and Molecular Flexibility
Acta Crystallogr.,Sect.D, 58, 2002
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6FY6
 | | Concerted dynamics of metallo-base pairs in an A/B-form helical transition (major species) | | Descriptor: | DNA (5'-D(*CP*GP*TP*CP*TP*CP*AP*TP*GP*AP*TP*AP*CP*G)-3')_major, MERCURY (II) ION | | Authors: | Schmidt, O.P, Jurt, S, Johannsen, S, Karimi, A, Sigel, R.K.O, Luedtke, N.W. | | Deposit date: | 2018-03-11 | | Release date: | 2019-10-09 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Concerted dynamics of metallo-base pairs in an A/B-form helical transition.
Nat Commun, 10, 2019
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6ZHJ
 | | 3D electron diffraction structure of thermolysin from Bacillus thermoproteolyticus | | Descriptor: | CALCIUM ION, Thermolysin, ZINC ION | | Authors: | Blum, T, Housset, D, Clabbers, M.T.B, van Genderen, E, Schoehn, G, Ling, W.L, Abrahams, J.P. | | Deposit date: | 2020-06-23 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | ELECTRON CRYSTALLOGRAPHY (3.26 Å) | | Cite: | Statistically correcting dynamical electron scattering improves the refinement of protein nanocrystals, including charge refinement of coordinated metals.
Acta Crystallogr D Struct Biol, 77, 2021
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6ZHN
 | | 3D electron diffraction structure of thaumatin from Thaumatococcus daniellii | | Descriptor: | CHLORIDE ION, Thaumatin-1 | | Authors: | Blum, T, Housset, D, Clabbers, M.T.B, van Genderen, E, Schoehn, G, Ling, W.L, Abrahams, J.P. | | Deposit date: | 2020-06-23 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | ELECTRON CRYSTALLOGRAPHY (2.76 Å) | | Cite: | Statistically correcting dynamical electron scattering improves the refinement of protein nanocrystals, including charge refinement of coordinated metals.
Acta Crystallogr D Struct Biol, 77, 2021
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8DRH
 | | HIGH RESOLUTION NMR STRUCTURE OF THE D(GCGTCAGG)R(CCUGACGC) HYBRID, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | DNA (5'-D(*GP*CP*GP*TP*CP*AP*GP*G)-3'), RNA (5'-R(*CP*CP*UP*GP*AP*CP*GP*C)-3') | | Authors: | Bachelin, M, Hessler, G, Kurz, G, Hacia, J.G, Dervan, P.B, Kessler, H. | | Deposit date: | 1997-10-13 | | Release date: | 1998-05-27 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structure of a Stereoregular Phosphorothioate DNA/RNA Duplex
Nat.Struct.Biol., 5, 1998
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1GOS
 | | Human Monoamine Oxidase B | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, MONOAMINE OXIDASE, N-[(E)-METHYL](PHENYL)-N-[(E)-2-PROPENYLIDENE]METHANAMINIUM | | Authors: | Binda, C, Newton-Vinson, P, Hubalek, F, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2001-10-26 | | Release date: | 2001-11-29 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of Human Monoamine Oxidase B, a Drug Target for the Treatment of Neurological Disorders
Nat.Struct.Biol., 9, 2001
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8X73
 | | Crystal structure of Peroxiredoxin I in complex with compound 19-069 | | Descriptor: | Peroxiredoxin-1, methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]-3-oxidanyl-propanoate | | Authors: | Zhang, H, Luo, C. | | Deposit date: | 2023-11-22 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors.
J.Med.Chem., 67, 2024
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8X71
 | | Crystal structure of Peroxiredoxin I in complex with compound 19-064 | | Descriptor: | Peroxiredoxin-1, methyl 3-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]oxetane-3-carboxylate | | Authors: | Zhang, H, Luo, C. | | Deposit date: | 2023-11-22 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors.
J.Med.Chem., 67, 2024
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8RRP
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8G5U
 | | Crystal structure of TnmK2 complexed with TNM B | | Descriptor: | TnmK2, methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate | | Authors: | Liu, Y.-C, Gui, C, Shen, B. | | Deposit date: | 2023-02-14 | | Release date: | 2023-10-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.804 Å) | | Cite: | Cofactorless oxygenases guide anthraquinone-fused enediyne biosynthesis.
Nat.Chem.Biol., 20, 2024
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