8EV1
 
 | | Dual Modulators | | Descriptor: | (3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, Estrogen Receptor, ... | | Authors: | Tinivella, A, Nwachukwu, J.C, Angeli, A, Foschi, F, Benatti, A.L, Pinzi, L, Izard, T, Ferraroni, M, Rangarajan, E.S, Christodoulou, M, Passarella, D, Supuran, C, Nettles, K.W, Rastelli, G. | | Deposit date: | 2022-10-19 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Design, synthesis, biological evaluation and crystal structure determination of dual modulators of carbonic anhydrases and estrogen receptors.
Eur.J.Med.Chem., 246, 2022
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8JPY
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8H59
 | | A fungal MAP kinase in complex with an inhibitor | | Descriptor: | Mitogen-activated protein kinase MPS1, ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]-8-[2-methoxy-5-(trifluoromethyloxy)phenyl]-1,6-naphthyridine-2-carboxamide | | Authors: | Kong, Z, Zhang, X, Wang, D, Liu, J. | | Deposit date: | 2022-10-12 | | Release date: | 2023-02-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Aided Identification of an Inhibitor Targets Mps1 for the Management of Plant-Pathogenic Fungi.
Mbio, 14, 2023
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1LE6
 | | CARBOXYLIC ESTER HYDROLASE, P 1 21 1 SPACE GROUP | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Group X Secretory Phospholipase A2 | | Authors: | Pan, Y.H, Jain, M.K, Bahnson, B.J. | | Deposit date: | 2002-04-09 | | Release date: | 2002-08-14 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Crystal structure of human group X secreted phospholipase A2. Electrostatically neutral interfacial surface targets zwitterionic membranes.
J.Biol.Chem., 277, 2002
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7U3G
 | | GID4 in complex with compound 67 | | Descriptor: | (1R)-1-phenyl-1,2,3,4-tetrahydroisoquinolin-5-amine, Glucose-induced degradation protein 4 homolog | | Authors: | Chana, C.K, Sicheri, F. | | Deposit date: | 2022-02-27 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.244 Å) | | Cite: | Discovery and Structural Characterization of Small Molecule Binders of the Human CTLH E3 Ligase Subunit GID4.
J.Med.Chem., 65, 2022
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7U3K
 | | GID4 in complex with compound 89 | | Descriptor: | GLYCEROL, Glucose-induced degradation protein 4 homolog, N-butylglycyl-4-tert-butyl-D-phenylalanyl-3-methoxy-N-methyl-L-phenylalaninamide | | Authors: | Chana, C.K, Sicheri, F. | | Deposit date: | 2022-02-27 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.198 Å) | | Cite: | Discovery and Structural Characterization of Small Molecule Binders of the Human CTLH E3 Ligase Subunit GID4.
J.Med.Chem., 65, 2022
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8G0K
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8RYS
 | | Human IL-1beta, unliganded | | Descriptor: | Interleukin-1 beta, SULFATE ION | | Authors: | Rondeau, J.-M, Lehmann, S. | | Deposit date: | 2024-02-09 | | Release date: | 2024-03-06 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Ligandability Assessment of IL-1 beta by Integrated Hit Identification Approaches.
J.Med.Chem., 67, 2024
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6VZH
 | | Structure of Human Vaccinia-related Kinase 1 (VRK1) Bound to LDSM311 | | Descriptor: | (7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one, 1,2-ETHANEDIOL, SULFATE ION, ... | | Authors: | dos Reis, C.V, Dutra, L.A, Gama, F, Ferreira, M, Mascarello, A, Azevedo, H, Guimaraes, C, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-28 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structure of Human Vaccinia-related Kinase 1 (VRK1) Bound to LDSM311
To be Published
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7VPK
 | | Cryo-EM structure of the human ATP13A2 (SPM-bound E2P state) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BERYLLIUM TRIFLUORIDE ION, MAGNESIUM ION, ... | | Authors: | Tomita, A, Yamashita, K, Nishizawa, T, Nureki, O. | | Deposit date: | 2021-10-17 | | Release date: | 2021-12-29 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Cryo-EM reveals mechanistic insights into lipid-facilitated polyamine export by human ATP13A2.
Mol.Cell, 81, 2021
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7VPL
 | | Cryo-EM structure of the human ATP13A2 (SPM-bound E2Pi state) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Polyamine-transporting ATPase 13A2, ... | | Authors: | Tomita, A, Yamashita, K, Nishizawa, T, Nureki, O. | | Deposit date: | 2021-10-17 | | Release date: | 2021-12-29 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Cryo-EM reveals mechanistic insights into lipid-facilitated polyamine export by human ATP13A2.
Mol.Cell, 81, 2021
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7VPI
 | | Cryo-EM structure of the human ATP13A2 (E1-ATP state) | | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Polyamine-transporting ATPase 13A2 | | Authors: | Tomita, A, Yamashita, K, Nishizawa, T, Nureki, O. | | Deposit date: | 2021-10-17 | | Release date: | 2021-12-29 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Cryo-EM reveals mechanistic insights into lipid-facilitated polyamine export by human ATP13A2.
Mol.Cell, 81, 2021
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7VPJ
 | | Cryo-EM structure of the human ATP13A2 (E1P-ADP state) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Tomita, A, Yamashita, K, Nishizawa, T, Nureki, O. | | Deposit date: | 2021-10-17 | | Release date: | 2021-12-29 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Cryo-EM reveals mechanistic insights into lipid-facilitated polyamine export by human ATP13A2.
Mol.Cell, 81, 2021
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2JYI
 | | Solution structure of MLL CXXC domain | | Descriptor: | ZINC ION, Zinc finger protein HRX | | Authors: | Cierpicki, T, Bushweller, J.H. | | Deposit date: | 2007-12-13 | | Release date: | 2008-12-09 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structural basis for maintenance of unmethylated CpG elements by the CXXC domain of MLL and its critical contributions to MLL-AF9 immortalization activity
To be Published
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8CQN
 | | Crystal structure of Borrelia burgdorferi paralogous family 12 outer surface protein BBK01 | | Descriptor: | Lipoprotein, putative | | Authors: | Brangulis, K, Drunka, L, Matisone, S, Akopjana, I, Tars, K. | | Deposit date: | 2023-03-06 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of Borrelia burgdorferi outer surface protein BBK01
To Be Published
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8CQO
 | | Crystal structure of Borrelia burgdorferi paralogous family 12 outer surface protein BBK01 (Se-Met data) | | Descriptor: | Lipoprotein, putative | | Authors: | Brangulis, K, Drunka, L, Matisone, S, Akopjana, I, Tars, K. | | Deposit date: | 2023-03-06 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Crystal structure of Borrelia burgdorferi outer surface protein BBK01
To Be Published
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4NM3
 | | Crystal structure of GSK-3/Axin complex bound to phosphorylated N-terminal auto-inhibitory pS9 peptide | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ADENOSINE-5'-DIPHOSPHATE, Axin-1, ... | | Authors: | Chu, M.L.-H, Stamos, J.L, Enos, M.D, Shah, N, Weis, W.I. | | Deposit date: | 2013-11-14 | | Release date: | 2014-03-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of GSK-3 inhibition by N-terminal phosphorylation and by the Wnt receptor LRP6.
Elife, 3, 2014
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5Y0I
 | | Solution structure of arenicin-3 derivative N1 | | Descriptor: | NZ17074(N1) | | Authors: | Liu, X.H, Wang, J.H. | | Deposit date: | 2017-07-17 | | Release date: | 2017-07-26 | | Method: | SOLUTION NMR | | Cite: | Antibacterial and detoxifying activity of NZ17074 analogues with multi-layers of selective antimicrobial actions against Escherichia coli and Salmonella enteritidis
Sci Rep, 7, 2017
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6GQV
 | | Cryo-EM recosntruction of yeast 80S ribosome in complex with mRNA, tRNA and eEF2 (GMPPCP) | | Descriptor: | 18S ribosomal RNA, 25S ribosomal RNA, 40S ribosomal protein S0-A, ... | | Authors: | Pellegrino, S, Yusupov, M, Yusupova, G, Hashem, Y. | | Deposit date: | 2018-06-08 | | Release date: | 2018-07-11 | | Last modified: | 2018-08-08 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structural Insights into the Role of Diphthamide on Elongation Factor 2 in mRNA Reading-Frame Maintenance.
J. Mol. Biol., 430, 2018
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1BUZ
 | | SOLUTION STRUCTURE OF SPOIIAA, A PHOSPHORYLATABLE COMPONENT OF THE SYSTEM THAT REGULATES TRANSCRIPTION FACTOR SIGMA-F OF BACILLUS SUBTILIS NMR, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | SPOIIAA | | Authors: | Kovacs, H, Comfort, D, Lord, M, Campbell, I.D, Yudkin, M.D. | | Deposit date: | 1997-09-08 | | Release date: | 1998-07-01 | | Last modified: | 2024-04-10 | | Method: | SOLUTION NMR | | Cite: | Solution structure of SpoIIAA, a phosphorylatable component of the system that regulates transcription factor sigmaF of Bacillus subtilis.
Proc.Natl.Acad.Sci.USA, 95, 1998
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6GZ3
 | | tRNA translocation by the eukaryotic 80S ribosome and the impact of GTP hydrolysis, Translocation-intermediate-POST-1 (TI-POST-1) | | Descriptor: | 18S ribosomal RNA, 28S ribosomal RNA, 40S ribosomal protein S12, ... | | Authors: | Flis, J, Holm, M, Rundlet, E.J, Loerke, J, Hilal, T, Dabrowski, M, Buerger, J, Mielke, T, Blanchard, S.C, Spahn, C.M.T, Budkevich, T.V. | | Deposit date: | 2018-07-03 | | Release date: | 2018-12-05 | | Last modified: | 2022-03-30 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | tRNA Translocation by the Eukaryotic 80S Ribosome and the Impact of GTP Hydrolysis.
Cell Rep, 25, 2018
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4NM0
 | | Crystal structure of peptide inhibitor-free GSK-3/Axin complex | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ADENOSINE-5'-DIPHOSPHATE, Axin-1, ... | | Authors: | Chu, M.L.-H, Stamos, J.L, Enos, M.D, Shah, N, Weis, W.I. | | Deposit date: | 2013-11-14 | | Release date: | 2014-03-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis of GSK-3 inhibition by N-terminal phosphorylation and by the Wnt receptor LRP6.
Elife, 3, 2014
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1RXA
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1ZZC
 | | Crystal Structure of CoII HppE in Complex with Tris Buffer | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, COBALT (II) ION, hydroxypropylphosphonic acid epoxidase | | Authors: | Higgins, L.J, Yan, F, Liu, P, Liu, H.W, Drennan, C.L. | | Deposit date: | 2005-06-13 | | Release date: | 2005-07-26 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insight into antibiotic fosfomycin biosynthesis by a mononuclear iron enzyme
Nature, 437, 2005
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8OWO
 | | SMYD3 in complex with fragment FL01507 | | Descriptor: | 3-oxidanylbenzenecarbonitrile, GLYCEROL, Histone-lysine N-methyltransferase SMYD3, ... | | Authors: | Lund, B.A, Cederfelt, D, Dobritzsch, D. | | Deposit date: | 2023-04-28 | | Release date: | 2023-08-30 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of fragments targeting SMYD3 using highly sensitive kinetic and multiplexed biosensor-based screening.
Rsc Med Chem, 15, 2024
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