3DQE
 
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4F4U
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3UBD
 | | Structure of N-terminal domain of RSK2 kinase in complex with flavonoid glycoside SL0101 | | Descriptor: | 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 3,4-di-O-acetyl-6-deoxy-alpha-L-mannopyranoside, Ribosomal protein S6 kinase alpha-3 | | Authors: | Utepbergenov, D, Derewenda, U, Derewenda, Z.S. | | Deposit date: | 2011-10-24 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Insights into the Inhibition of the p90 Ribosomal S6 Kinase (RSK) by the Flavonol Glycoside SL0101 from the 1.5 A Crystal Structure of the N-Terminal Domain of RSK2 with Bound Inhibitor.
Biochemistry, 51, 2012
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3DWD
 | | Crystal structure of the ArfGAP domain of human ARFGAP1 | | Descriptor: | ADP-ribosylation factor GTPase-activating protein 1, UNKNOWN ATOM OR ION, ZINC ION | | Authors: | Nedyalkova, L, Tong, Y, Tempel, W, Landry, R, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Wilkstrom, M, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-07-22 | | Release date: | 2008-08-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of the ArfGAP domain of human ARFGAP1
To be Published
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4IE1
 | | Crystal structure of human Arginase-1 complexed with inhibitor 1h | | Descriptor: | Arginase-1, MANGANESE (II) ION, [(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-) | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Beckett, P, Van Zandt, M.C, Ji, M.K, Whitehouse, D, Ryder, T, Jagdmann, E, Andreoli, M, Mazur, A, Padmanilayam, M, Schroeter, H, Golebiowski, A, Podjarny, A. | | Deposit date: | 2012-12-13 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.0006 Å) | | Cite: | 2-Substituted-2-amino-6-boronohexanoic acids as arginase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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3DR9
 | | Increased Distal Histidine Conformational Flexibility in the Deoxy Form of Dehaloperoxidase from Amphitrite ornata | | Descriptor: | Dehaloperoxidase A, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Chen, X, de Serrano, V.S, Betts, L, Franzen, S. | | Deposit date: | 2008-07-10 | | Release date: | 2009-01-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Distal histidine conformational flexibility in dehaloperoxidase from Amphitrite ornata.
Acta Crystallogr.,Sect.D, 65, 2009
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4IBI
 | | Ebola virus VP35 bound to small molecule | | Descriptor: | 3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-5-oxo-3-[3-(trifluoromethyl)benzoyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid, Polymerase cofactor VP35 | | Authors: | Brown, C.S, Leung, D.W, Xu, W, Borek, D.M, Otwinowski, Z, Ramanan, P, Stubbs, A.J, Peterson, D.S, Binning, J.M, Amarasinghe, G.K. | | Deposit date: | 2012-12-08 | | Release date: | 2014-03-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.473 Å) | | Cite: | In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity.
J.Mol.Biol., 426, 2014
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3TJR
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4F1S
 | | Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine-sulfonamide inhibitor | | Descriptor: | N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2012-05-07 | | Release date: | 2012-08-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Synthesis and structure-activity relationships of dual PI3K/mTOR inhibitors based on a 4-amino-6-methyl-1,3,5-triazine sulfonamide scaffold.
Bioorg.Med.Chem.Lett., 22, 2012
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3U9D
 | | Crystal Structure of a chimera containing the N-terminal domain (residues 8-24) of drosophila Ciboulot and the C-terminal domain (residues 13-44) of bovine Thymosin-beta4, bound to G-actin-ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Actin, alpha skeletal muscle, ... | | Authors: | Renault, L, Husson, C, Carlier, M.F, Didry, D. | | Deposit date: | 2011-10-18 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | How a single residue in individual beta-thymosin/WH2 domains controls their functions in actin assembly.
Embo J., 31, 2012
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3DY9
 | | Crystal structure of AeD7 potassium bromide soak | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BROMIDE ION, D7 protein, ... | | Authors: | Andersen, J.F, Calvo, E, Mans, B.J, Ribeiro, J.M. | | Deposit date: | 2008-07-25 | | Release date: | 2009-02-03 | | Last modified: | 2021-03-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Multifunctionality and mechanism of ligand binding in a mosquito antiinflammatory protein
Proc.Natl.Acad.Sci.USA, 106, 2009
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3TL6
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4IHF
 | | Chasing Acyl Carrier Protein Through a Catalytic Cycle of Lipid A Production | | Descriptor: | Acyl carrier protein, CHLORIDE ION, S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxytetradecanethioate, ... | | Authors: | Masoudi, A, Raetz, C.R.H, Pemble, C.W. | | Deposit date: | 2012-12-18 | | Release date: | 2013-11-13 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Chasing acyl carrier protein through a catalytic cycle of lipid A production.
Nature, 505, 2014
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3DU0
 | | E. coli dihydrodipicolinate synthase with first substrate, pyruvate, bound in active site | | Descriptor: | CHLORIDE ION, Dihydrodipicolinate synthase, GLYCEROL, ... | | Authors: | Dobson, R.C.J, Devenish, S.R.A, Gerrard, J.A, Jameson, G.B. | | Deposit date: | 2008-07-16 | | Release date: | 2008-11-18 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The high-resolution structure of dihydrodipicolinate synthase from Escherichia coli bound to its first substrate, pyruvate.
Acta Crystallogr.,Sect.F, 64, 2008
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2I8D
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4F2K
 | | Macrophage Migration Inhibitory Factor covalently complexed with phenethylisothiocyanate | | Descriptor: | ISOPROPYL ALCOHOL, Macrophage migration inhibitory factor, N-(2-phenylethyl)thioformamide, ... | | Authors: | Tyndall, J.D.A, Bernhagen, J, Hampton, M.B, Wilbanks, S.M, Rutledge, M.T. | | Deposit date: | 2012-05-08 | | Release date: | 2012-06-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Macrophage migration inhibitory factor covalently complexed with phenethyl isothiocyanate
Acta Crystallogr.,Sect.F, 68, 2012
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4DRM
 | | EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | | Authors: | Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F. | | Deposit date: | 2012-02-17 | | Release date: | 2012-05-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
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3DZR
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3TN8
 | | CDK9/cyclin T in complex with CAN508 | | Descriptor: | 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL, Cyclin-T1, Cyclin-dependent kinase 9, ... | | Authors: | Baumli, S, Hole, A.J, Endicott, J.E. | | Deposit date: | 2011-09-01 | | Release date: | 2012-02-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | The CDK9 C-helix Exhibits Conformational Plasticity That May Explain the Selectivity of CAN508.
Acs Chem.Biol., 7, 2012
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4DS4
 | | Ternary complex of Bacillus DNA Polymerase I Large Fragment, DNA duplex, and rCTP in presence of Mn2+ | | Descriptor: | DNA (5'-D(*CP*AP*TP*GP*GP*GP*AP*GP*TP*CP*AP*GP*G)-3'), DNA (5'-D(*CP*CP*TP*GP*AP*CP*TP*CP*(DOC))-3'), DNA polymerase, ... | | Authors: | Wang, W, Beese, L.S. | | Deposit date: | 2012-02-17 | | Release date: | 2012-06-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.681 Å) | | Cite: | Structural factors that determine selectivity of a high fidelity DNA polymerase for deoxy-, dideoxy-, and ribonucleotides.
J.Biol.Chem., 287, 2012
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4IJN
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4DHU
 | | Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening | | Descriptor: | (2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid, 14-3-3 PROTEIN SIGMA, CHLORIDE ION, ... | | Authors: | Thiel, P, Roeglin, L, Kohlbacher, O, Ottmann, C. | | Deposit date: | 2012-01-30 | | Release date: | 2013-07-31 | | Last modified: | 2013-09-04 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions.
Chem.Commun.(Camb.), 49, 2013
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4IH8
 | | Crystal structure of TgCDPK1 with inhibitor bound | | Descriptor: | 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane, Calmodulin-domain protein kinase 1 | | Authors: | El Bakkouri, M, Tempel, W, Crandall, I, Massad, T, Loppnau, P, Graslund, S, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kain, K, Hui, R, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-12-18 | | Release date: | 2014-04-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.877 Å) | | Cite: | Crystal structure of TgCDPK1 with inhibitor bound
To be Published
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4IKN
 | | Crystal structure of adaptor protein complex 3 (AP-3) mu3A subunit C-terminal domain, in complex with a sorting peptide from TGN38 | | Descriptor: | AP-3 complex subunit mu-1, Trans-Golgi network integral membrane protein TGN38 | | Authors: | Mardones, G.A, Kloer, D.P, Burgos, P.V, Bonifacino, J.S, Hurley, J.H. | | Deposit date: | 2012-12-26 | | Release date: | 2013-02-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.851 Å) | | Cite: | Structural basis for the recognition of tyrosine-based sorting signals by the mu 3A subunit of the AP-3 adaptor complex.
J.Biol.Chem., 288, 2013
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3E1G
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