8DUS
 
 | | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(ethylamino)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | | Descriptor: | Estrogen receptor, [(1'R)-1'-{4-[2-(ethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | | Authors: | Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W. | | Deposit date: | 2022-07-27 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
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5M8D
 | | Tubulin MTD265-R1 complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(6-morpholin-4-yl-2-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine, CALCIUM ION, ... | | Authors: | Bohnacker, T, Prota, A.E, Steinmetz, M.O, Wymann, M.P. | | Deposit date: | 2016-10-28 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention.
Nat Commun, 8, 2017
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5MAG
 | | Crystal structure of MELK in complex with an inhibitor | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Maternal embryonic leucine zipper kinase, ... | | Authors: | Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S. | | Deposit date: | 2016-11-03 | | Release date: | 2017-12-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The target landscape of clinical kinase drugs.
Science, 358, 2017
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4PYY
 | | Crystal structure of human carbonic anhydrase isozyme II with inhibitor | | Descriptor: | 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2014-03-28 | | Release date: | 2015-01-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX.
J.Med.Chem., 57, 2014
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8TUE
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7UKW
 | | EGFR(T790M/V948R) in complex with Lazertinib (YH25448) | | Descriptor: | Epidermal growth factor receptor, N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide | | Authors: | Pham, C.D, Heppner, D.E. | | Deposit date: | 2022-04-02 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural Basis for Inhibition of Mutant EGFR with Lazertinib (YH25448).
Acs Med.Chem.Lett., 13, 2022
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6WQU
 | | CSL (RBPJ) bound to Notch3 RAM and DNA | | Descriptor: | DNA (5'-D(*AP*AP*TP*CP*TP*TP*TP*CP*CP*CP*AP*CP*GP*GP*T)-3'), DNA (5'-D(*TP*TP*AP*CP*CP*GP*TP*GP*GP*GP*AP*AP*AP*GP*A)-3'), Neurogenic locus notch homolog protein 3, ... | | Authors: | Kovall, R.A, Gagliani, E, Hall, D. | | Deposit date: | 2020-04-29 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | PIM-induced phosphorylation of Notch3 promotes breast cancer tumorigenicity in a CSL-independent fashion.
J.Biol.Chem., 296, 2021
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8G1C
 | | Crystal structure of polyreactive 3B03 human Fab | | Descriptor: | Heavy chain of monoreactive 3B03 human Fab fragment, Light chain of monoreactive 3B03 human Fab fragment | | Authors: | Borowska, M.T, Adams, E.J. | | Deposit date: | 2023-02-01 | | Release date: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Biochemical and biophysical characterization of natural polyreactivity in antibodies.
Cell Rep, 42, 2023
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7QUJ
 | | Structure of NsNEPS2, a 7S-cis-trans nepetalactone synthase | | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, NsNEPS2 | | Authors: | Hernandez Lozada, N.J, Hong, B, Wood, J.C, Caputi, L, Basquin, J, Chuang, L, Kunert, M, Rodriguez Lopez, C.R, Langley, C, Zhao, D, Buell, C.R, Lichman, B.R, O'Connor, S.E. | | Deposit date: | 2022-01-18 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Biocatalytic routes to stereo-divergent iridoids.
Nat Commun, 13, 2022
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7UO4
 | | SARS-CoV-2 replication-transcription complex bound to Remdesivir triphosphate, in a pre-catalytic state | | Descriptor: | MAGNESIUM ION, Non-structural protein 7, Non-structural protein 8, ... | | Authors: | Malone, B.F, Perry, J.K, Appleby, T.C, Feng, J.Y, Campbell, E.A, Darst, S.A. | | Deposit date: | 2022-04-12 | | Release date: | 2022-11-30 | | Last modified: | 2023-03-08 | | Method: | ELECTRON MICROSCOPY (3.38 Å) | | Cite: | Structural basis for substrate selection by the SARS-CoV-2 replicase.
Nature, 614, 2023
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7UOB
 | | SARS-CoV-2 replication-transcription complex bound to GTP, in a pre-catalytic state | | Descriptor: | 3'-DEOXYURIDINE-5'-MONOPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Malone, B.F, Perry, J.K, Appleby, T.C, Feng, J.Y, Campbell, E.A, Darst, S.A. | | Deposit date: | 2022-04-12 | | Release date: | 2022-11-30 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.68 Å) | | Cite: | Structural basis for substrate selection by the SARS-CoV-2 replicase.
Nature, 614, 2023
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7UO9
 | | SARS-CoV-2 replication-transcription complex bound to UTP, in a pre-catalytic state | | Descriptor: | MAGNESIUM ION, Non-structural protein 7, Non-structural protein 8, ... | | Authors: | Malone, B.F, Perry, J.K, Appleby, T.C, Feng, J.Y, Campbell, E.A, Darst, S.A. | | Deposit date: | 2022-04-12 | | Release date: | 2022-11-30 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | Structural basis for substrate selection by the SARS-CoV-2 replicase.
Nature, 614, 2023
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5C84
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20 | | Descriptor: | (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | Deposit date: | 2015-06-25 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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7UO7
 | | SARS-CoV-2 replication-transcription complex bound to ATP, in a pre-catalytic state | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Non-structural protein 7, ... | | Authors: | Malone, B.F, Perry, J.K, Appleby, T.C, Feng, J.Y, Campbell, E.A, Darst, S.A. | | Deposit date: | 2022-04-12 | | Release date: | 2022-11-30 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.09 Å) | | Cite: | Structural basis for substrate selection by the SARS-CoV-2 replicase.
Nature, 614, 2023
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7UOE
 | | SARS-CoV-2 replication-transcription complex bound to CTP, in a pre-catalytic state | | Descriptor: | 3'-DEOXYURIDINE-5'-MONOPHOSPHATE, CYTIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Malone, B.F, Perry, J.K, Appleby, T.C, Feng, J.Y, Campbell, E.A, Darst, S.A. | | Deposit date: | 2022-04-12 | | Release date: | 2022-11-30 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.67 Å) | | Cite: | Structural basis for substrate selection by the SARS-CoV-2 replicase.
Nature, 614, 2023
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8G3G
 | | CryoEM structure of yeast recombination mediator Rad52 | | Descriptor: | DNA repair and recombination protein RAD52 | | Authors: | Deveryshetty, J, Basore, K, Rau, M, Fitzpatrick, J.A.J, Antony, E. | | Deposit date: | 2023-02-07 | | Release date: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Yeast Rad52 is a homodecamer and possesses BRCA2-like bipartite Rad51 binding modes.
Nat Commun, 14, 2023
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6EEU
 | | Structure of class II HMG-CoA reductase from Delftia acidovorans | | Descriptor: | 1,2-ETHANEDIOL, 3-hydroxy-3-methylglutaryl coenzyme A reductase, SULFATE ION | | Authors: | Ragwan, E.R, Arai, E, Kung, Y. | | Deposit date: | 2018-08-15 | | Release date: | 2018-09-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | New Crystallographic Snapshots of Large Domain Movements in Bacterial 3-Hydroxy-3-methylglutaryl Coenzyme A Reductase.
Biochemistry, 57, 2018
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8BET
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8GDY
 | | Crystal structure of the human PDI first domain with 9 mutations | | Descriptor: | 1,2-ETHANEDIOL, Protein disulfide-isomerase, THIOCYANATE ION | | Authors: | Forouhar, F, Banayan, N.E, Loughlin, B.L, Singh, S, Wong, V, Hunt, H.S, Handelman, S.K, Price, N, Hunt, J.F. | | Deposit date: | 2023-03-06 | | Release date: | 2024-01-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Systematic enhancement of protein crystallization efficiency by bulk lysine-to-arginine (KR) substitution.
Protein Sci., 33, 2024
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6WTQ
 | | Human JAK2 JH1 domain in complex with PROTAC-intermediate linker handle 4 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-methyl-4-{[4-(1-propyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzamide, ... | | Authors: | Yu, S, Nithianantham, S, Fischer, M. | | Deposit date: | 2020-05-03 | | Release date: | 2021-05-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.79968476 Å) | | Cite: | Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia.
Blood, 138, 2021
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8BES
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6WTN
 | | Human JAK2 JH1 domain in complex with Ruxolitinib | | Descriptor: | (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, 1,2-ETHANEDIOL, Tyrosine-protein kinase JAK2 | | Authors: | Yu, S, Nithianantham, S, Fischer, M. | | Deposit date: | 2020-05-03 | | Release date: | 2021-05-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia.
Blood, 138, 2021
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6WTO
 | | Human JAK2 JH1 domain in complex with Baricitinib | | Descriptor: | 1,2-ETHANEDIOL, Baricitinib, Tyrosine-protein kinase JAK2 | | Authors: | Yu, S, Nithianantham, S, Fischer, M. | | Deposit date: | 2020-05-03 | | Release date: | 2021-05-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia.
Blood, 138, 2021
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7QSH
 | | 23S ribosomal RNA Sarcin Ricin Loop 27-nt fragment containing a Xanthosine residue at position 2648 | | Descriptor: | 23S ribosomal RNA Sarcin Ricin Loop 27-nucleotide fragment, 9-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]-2-oxidanyl-1~{H}-purin-6-one, GLYCEROL, ... | | Authors: | Ennifar, E, Micura, R. | | Deposit date: | 2022-01-13 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (0.86 Å) | | Cite: | Towards a comprehensive understanding of RNA deamination: synthesis and properties of xanthosine-modified RNA.
Nucleic Acids Res., 50, 2022
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8BEQ
 | | Structure of fructofuranosidase from Rhodotorula dairenensis | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Jimenez-Ortega, E, Sanz-Aparicio, J. | | Deposit date: | 2022-10-21 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Insights into the Structure of the Highly Glycosylated Ffase from Rhodotorula dairenensis Enhance Its Biotechnological Potential.
Int J Mol Sci, 23, 2022
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