7AXV
| Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 5-isoquinolinesulfonic acid and PKI (5-24) | Descriptor: | DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ... | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-11-10 | Release date: | 2021-11-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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6IPZ
| Fyn SH3 domain R96W mutant, crystallized with 18-crown-6 | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, Tyrosine-protein kinase Fyn | Authors: | Arold, S.T, Aljedani, S.S, Shahul Hameed, U.F. | Deposit date: | 2018-11-05 | Release date: | 2018-11-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.576 Å) | Cite: | Synergy and allostery in ligand binding by HIV-1 Nef. Biochem.J., 478, 2021
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7AXT
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4RSD
| STRUCTURE OF THE D121A VARIANT OF RIBONUCLEASE A | Descriptor: | ACETATE ION, CHLORIDE ION, RIBONUCLEASE A | Authors: | Schultz, L.W, Quirk, D.J, Raines, R.T. | Deposit date: | 1998-02-05 | Release date: | 1998-07-15 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | His...Asp catalytic dyad of ribonuclease A: structure and function of the wild-type, D121N, and D121A enzymes. Biochemistry, 37, 1998
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7AY9
| Crystal structure of CK2 bound by compound 7 | Descriptor: | 1,2-ETHANEDIOL, 7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, ... | Authors: | Ferguson, A, Collie, G.W. | Deposit date: | 2020-11-11 | Release date: | 2021-11-24 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Metadynamics simulations of CK2 compound unbinding to understand slow dissociation kinetics. To Be Published
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7AYA
| Crystal structure of CK2 bound by compound 9 | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | Authors: | Ferguson, A, Collie, G.W. | Deposit date: | 2020-11-11 | Release date: | 2021-11-24 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Metadynamics simulations of CK2 compound unbinding to understand slow dissociation kinetics. To Be Published
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4RSK
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7AXW
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4RSN
| Crystal structure of the E267V mutant of cytochrome P450 BM3 | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Zhou, W.H, Zhang, A.L, Zhang, T, Ren, X.K, Yorke, J.A, Taylor, A, Wong, L.-L. | Deposit date: | 2014-11-09 | Release date: | 2015-12-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.701 Å) | Cite: | Expanding the drug metabolism function of P450BM3 To be Published
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4RTE
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4RTY
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6VLV
| Factor XIa in complex with compound 11 | Descriptor: | 1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide, CITRATE ANION, Coagulation factor XIa light chain | Authors: | Lesburg, C.A. | Deposit date: | 2020-01-27 | Release date: | 2020-05-06 | Last modified: | 2020-10-07 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery. J.Chem.Inf.Model., 60, 2020
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4RUN
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6IS1
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4RTV
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8BGJ
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6VOE
| HIV-1 wild type protease with GRL-019-17A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand and a aminobenzothiazole(Abt)-based P2'-ligand | Descriptor: | (1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2020-01-30 | Release date: | 2020-05-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies. J.Med.Chem., 63, 2020
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4RVM
| CHK1 kinase domain with diazacarbazole compound 19 | Descriptor: | 3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1 | Authors: | Gazzard, L, Blackwood, E, Burton, B, Chapman, K, Chen, H, Crackett, P, Drobnick, J, Ellwood, C, Epler, J, Flagella, M, Goodacre, S, Halladay, J, Hunt, H, Kintz, S, Lyssikatos, J, MacLeod, C, Ramiscal, S, Schmidt, S, Seward, E, Wiesmann, C, Williams, K, Wu, P, Yee, S, Yen, I, Malek, S. | Deposit date: | 2014-11-26 | Release date: | 2015-06-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1. J.Med.Chem., 58, 2015
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6VMK
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5HO4
| Crystal structure of hnRNPA2B1 in complex with 10-mer RNA | Descriptor: | Heterogeneous nuclear ribonucleoproteins A2/B1, RNA (5'-R(*AP*AP*GP*GP*AP*CP*UP*AP*GP*C)-3') | Authors: | Wu, B.X, Su, S.C, Gan, J.H, Ma, J.B. | Deposit date: | 2016-01-19 | Release date: | 2017-02-08 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Molecular basis for the specific and multivariant recognitions of RNA substrates by human hnRNP A2/B1. Nat Commun, 9, 2018
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6I3R
| Structure, dynamics and roX2-lncRNA binding of tandem double-stranded RNA binding domains dsRBD1/2 of Drosophila helicase MLE | Descriptor: | Dosage compensation regulator | Authors: | Jagtap, P.K.A, Buelow, S.v, Masiewicz, P, Simon, B, Hennig, J. | Deposit date: | 2018-11-07 | Release date: | 2019-02-20 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Structure, dynamics and roX2-lncRNA binding of tandem double-stranded RNA binding domains dsRBD1,2 of Drosophila helicase Maleless. Nucleic Acids Res., 47, 2019
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8RT3
| Hen Egg White Lysozyme Crystallized with Bioassembler in Space Microgravity Conditions | Descriptor: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, CHLORIDE ION, GADOLINIUM ATOM, ... | Authors: | MacCarthy, C, Koudan, E.V, Petrov, S.V, Levin, A.A, Khesuani, Y.D, Borshchevskiy, V. | Deposit date: | 2024-01-25 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Hen Egg White Lysozyme Crystallized with Bioassembler in Space Microgravity Conditions To Be Published
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5HOD
| Structure of LHX4 transcription factor complexed with DNA | Descriptor: | DNA (5'-D(P*AP*CP*CP*TP*AP*AP*TP*TP*AP*GP*GP*CP*GP*TP*AP*AP*TP*TP*AP*G)-3'), DNA (5'-D(P*CP*TP*AP*AP*TP*TP*AP*CP*GP*CP*CP*TP*AP*AP*TP*TP*AP*GP*GP*T)-3'), LIM/homeobox protein Lhx4 | Authors: | Morgunova, E, Yin, Y, Popov, A, Taipale, J. | Deposit date: | 2016-01-19 | Release date: | 2017-02-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.682 Å) | Cite: | Impact of cytosine methylation on DNA binding specificities of human transcription factors. Science, 356, 2017
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6IF9
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8S96
| RNase A-Adenosine 5'-Heptaphosphate (RNaseA.p7A) | Descriptor: | Ribonuclease pancreatic, adenosine 5'-heptaphosphate | Authors: | Park, G, Cummins, C. | Deposit date: | 2023-03-27 | Release date: | 2024-04-03 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Pentaphosphorylation via the Anhydride of Dihydrogen Pentametaphosphate: Access to Nucleoside Hexa- and Heptaphosphates and Study of Their Interaction with Ribonuclease A. Acs Cent.Sci., 10, 2024
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