9BJK
 
 | | Inactive mu opioid receptor bound to Nb6, naloxone and NAM | | Descriptor: | Mu-type opioid receptor, Naloxone, Nalpha-[({(1M)-1-[5-(benzyloxy)pyridin-3-yl]naphthalen-2-yl}sulfanyl)acetyl]-3-methoxy-N,4-dimethyl-L-phenylalaninamide, ... | | Authors: | O'Brien, E.S, Wang, H, Kaavya Krishna, K, Zhang, C, Kobilka, B.K. | | Deposit date: | 2024-04-25 | | Release date: | 2024-07-17 | | Last modified: | 2024-08-14 | | Method: | ELECTRON MICROSCOPY (3.26 Å) | | Cite: | A mu-opioid receptor modulator that works cooperatively with naloxone.
Nature, 631, 2024
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8YSB
 | | Crystal structure of DynA1, a putative monoxygenase from Mivromonospora chersina. | | Descriptor: | Predicted ester cyclase | | Authors: | Yan, X.F, Huang, H.W, Gao, Y.G, Liang, Z.X. | | Deposit date: | 2024-03-22 | | Release date: | 2024-09-04 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | An Enzymatic Oxidation Cascade Converts delta-Thiolactone Anthracene to Anthraquinone in the Biosynthesis of Anthraquinone-Fused Enediynes.
Jacs Au, 4, 2024
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9FXN
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4UWD
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4EH3
 | | Human p38 MAP kinase in complex with NP-F2 and RL87 | | Descriptor: | Mitogen-activated protein kinase 14, NARINGENIN, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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5X13
 | | Crystal structure of Bacillus subtilis PadR in complex with p-coumaric acid | | Descriptor: | 4'-HYDROXYCINNAMIC ACID, GLYCEROL, Transcriptional regulator | | Authors: | Park, S.C, Kwak, Y.M, Song, W.S, Hong, M, Yoon, S.I. | | Deposit date: | 2017-01-24 | | Release date: | 2017-11-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural basis of effector and operator recognition by the phenolic acid-responsive transcriptional regulator PadR
Nucleic Acids Res., 45, 2017
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9C9V
 | | HBV capsid with compound 3i | | Descriptor: | Capsid protein, N'-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-N-[(1R)-1-(1-oxo-1,2-dihydroisoquinolin-4-yl)ethyl]urea | | Authors: | Olland, A.M, Suto, R.K, Fontano, E, Colussi, T. | | Deposit date: | 2024-06-16 | | Release date: | 2024-09-25 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Rational Design, Synthesis, and Structure-Activity Relationship of a Novel Isoquinolinone-Based Series of HBV Capsid Assembly Modulators Leading to the Identification of Clinical Candidate AB-836.
J.Med.Chem., 67, 2024
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9BD2
 | | MAGE-A3 MHD crystal soaked with KL861 | | Descriptor: | (furan-2-yl)[4-({(5P)-5-(1H-indazol-4-yl)-2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazin-1-yl]methanone, Melanoma-associated antigen 3 | | Authors: | Butrin, A, Krone, M.W, Li, K, Bond, M.J, Linhares, B.M, Crews, C. | | Deposit date: | 2024-04-10 | | Release date: | 2024-09-18 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Development of Ligands and Degraders Targeting MAGE-A3.
J.Am.Chem.Soc., 146, 2024
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6X9A
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9INR
 | | Crystal structure of PIN1 in complex with inhibitor C3 | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, SULFATE ION, ... | | Authors: | Zhang, L.Y. | | Deposit date: | 2024-07-08 | | Release date: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Re-Evaluating PIN1 as a Therapeutic Target in Oncology Using Neutral Inhibitors and PROTACs.
J.Med.Chem., 67, 2024
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2G99
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6V0N
 | | PRMT5 bound to PBM peptide from Riok1 | | Descriptor: | Methylosome protein 50, Protein arginine N-methyltransferase 5, Riok1 PBM peptide, ... | | Authors: | McMIllan, B.J, Raymond, D.D. | | Deposit date: | 2019-11-19 | | Release date: | 2020-08-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Molecular basis for substrate recruitment to the PRMT5 methylosome.
Mol.Cell, 81, 2021
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7OJ4
 | | Crystal structure of apo NS3 helicase from tick-borne encephalitis virus | | Descriptor: | NS3 helicase domain | | Authors: | Anindita, P.D, Havlickova, P, Kascakova, B, Grinkevich, P, Brynda, J, Franta, Z. | | Deposit date: | 2021-05-13 | | Release date: | 2022-03-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.828 Å) | | Cite: | Mechanistic insight into the RNA-stimulated ATPase activity of tick-borne encephalitis virus helicase.
J.Biol.Chem., 298, 2022
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8ZJ2
 | | Cryo-EM structure of the RhoG/DOCK5/ELMO1/Rac1 complex | | Descriptor: | Dedicator of cytokinesis protein 5, Engulfment and cell motility protein 1, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Kukimoto-Niino, M, Katsura, K, Ishizuka-Katsura, Y, Mishima-Tsumagari, C, Yonemochi, M, Inoue, M, Nakagawa, R, Kaushik, R, Zhang, K.Y.J, Shirouzu, M. | | Deposit date: | 2024-05-14 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (4.66 Å) | | Cite: | RhoG facilitates a conformational transition in the guanine nucleotide exchange factor complex DOCK5/ELMO1 to an open state.
J.Biol.Chem., 300, 2024
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4EH6
 | | Human p38 MAP kinase in complex with NP-F5 and RL87 | | Descriptor: | Mitogen-activated protein kinase 14, N-phenylpyridine-3-carboxamide, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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6UXY
 | | PRMT5:MEP50 Complexed with Allosteric Inhibitor Compound 8 | | Descriptor: | (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-phenyl-3,5-dihydro-4H-imidazol-4-one, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Palte, R.L, Schneider, S.E. | | Deposit date: | 2019-11-08 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Allosteric Modulation of Protein Arginine Methyltransferase 5 (PRMT5).
Acs Med.Chem.Lett., 11, 2020
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3EJ1
 | | CDK2/CyclinA complexed with a pyrazolopyridazine inhibitor | | Descriptor: | Cell division protein kinase 2, Cyclin-A2, N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine | | Authors: | Stevens, K, Reno, M, Alberti, J, Price, D, Kane-Carson, L, Knick, V, Shewchuk, L, Hassell, A, Veal, J, Peel, M. | | Deposit date: | 2008-09-17 | | Release date: | 2008-10-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | Synthesis and evaluation of pyrazolo[1,5-b]pyridazines as selective cyclin dependent kinase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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2YRQ
 | | Solution structure of the tandem HMG box domain from Human High mobility group protein B1 | | Descriptor: | High mobility group protein B1 | | Authors: | Tomizawa, T, Koshiba, S, Watanabe, S, Harada, T, Kigawa, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2007-04-02 | | Release date: | 2008-02-12 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the tandem HMG box domain from Human High mobility group protein B1
To be Published
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6X9D
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4UZX
 | | High-resolution NMR structures of the domains of Saccharomyces cerevisiae Tho1 | | Descriptor: | PROTEIN THO1 | | Authors: | Jacobsen, J.O.B, Allen, M.D, Freund, S.M.V, Bycroft, M. | | Deposit date: | 2014-09-09 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | High-Resolution NMR Structures of the Domains of Saccharomyces Cerevisiae Tho1.
Acta Crystallogr.,Sect.F, 72, 2016
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4EH7
 | | Human p38 MAP kinase in complex with NP-F6 and RL87 | | Descriptor: | (3-phenoxyphenyl)methanol, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4EM9
 | | Human PPAR gamma in complex with nonanoic acids | | Descriptor: | 3,3',3''-phosphanetriyltripropanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma, ... | | Authors: | Liberato, M.V, Nascimento, A.S, Polikarpov, I. | | Deposit date: | 2012-04-11 | | Release date: | 2013-03-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Medium chain fatty acids are selective peroxisome proliferator activated receptor (PPAR) Gamma activators and pan-PPAR partial agonists
Plos One, 7, 2012
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4W5V
 | | Crystal structure of Human SUMO E2-conjugating enzyme (Ubc9) in complex with E1-activating enzyme (Uba2) ubiquitin fold domain (Ufd) | | Descriptor: | FORMIC ACID, GLYCEROL, POTASSIUM ION, ... | | Authors: | Boucher, L.E, Reiter, K.H, Matunis, M.J, Bosch, J. | | Deposit date: | 2014-08-19 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of human SUMO complex
To Be Published
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4EH5
 | | Human p38 MAP kinase in complex with NP-F4 and RL87 | | Descriptor: | Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine, benzyl pyridine-3-carboxylate | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4WAU
 | | Crystal structure of CENP-M solved by native-SAD phasing | | Descriptor: | Centromere protein M | | Authors: | Weinert, T, Basilico, F, Cecatiello, V, Pasqualato, S, Wang, M. | | Deposit date: | 2014-09-01 | | Release date: | 2014-12-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fast native-SAD phasing for routine macromolecular structure determination.
Nat.Methods, 12, 2015
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