4P84
 
 | | Structure of engineered PyrR protein (VIOLET PyrR) | | Descriptor: | Bifunctional protein PyrR, GLYCEROL, SULFATE ION | | Authors: | Perica, T, Kondo, Y, Tiwari, S, McLaughlin, S, Steward, A, Reuter, N, Clarke, J, Teichmann, S.A. | | Deposit date: | 2014-03-30 | | Release date: | 2014-12-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Evolution of oligomeric state through allosteric pathways that mimic ligand binding.
Science, 346, 2014
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4PBU
 | | Serial Time-resolved crystallography of Photosystem II using a femtosecond X-ray laser The S1 state | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUINONE, ... | | Authors: | Kupitz, C, Basu, S, Grotjohann, I, Fromme, R, Zatsepin, N, Rendek, K.N, Hunter, M, Shoeman, R.L, White, T.A, Wang, D, James, D, Yang, J.H, Cobb, D.E, Reeder, B, Sierra, R.G, Liu, H, Barty, A, Aquila, A, Deponte, D, Kirian, R.A, Bari, S, Bergkamp, J.J, Beyerlein, K, Bogan, M.J, Caleman, C, Chao, T.-C, Conrad, C.E, Davis, K.M, Fleckenstein, H, Galli, L, Hau-Riege, S.P, Kassemeyer, S, Laksmono, H, Liang, M, Lomb, L, Marchesini, S, Martin, A.V, Messerschmidt, M, Milathianaki, D, Nass, K, Ros, A, Roy-Chowdhury, S, Schmidt, K, Seibert, M, Steinbrener, J, Stellato, F, Yan, L, Yoon, C, Moore, T.A, Moore, A.L, Pushkar, Y, Williams, G.J, Boutet, S, Doak, R.B, Weierstall, U, Frank, M, Chapman, H.N, Spence, J.C.H, Fromme, P. | | Deposit date: | 2014-04-13 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (5 Å) | | Cite: | Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser.
Nature, 513, 2014
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3U1I
 | | Dengue virus protease covalently bound to a peptide | | Descriptor: | SULFATE ION, Serine protease NS3, Serine protease subunit NS2B, ... | | Authors: | Noble, C.G. | | Deposit date: | 2011-09-29 | | Release date: | 2011-11-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Ligand-bound structures of the dengue virus protease reveal the active conformation
J.Virol., 86, 2012
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5DPF
 | | Thermolysin in complex with inhibitor. | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2015-09-12 | | Release date: | 2015-10-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data.
J. Comput. Aided Mol. Des., 29, 2015
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1DQL
 | | CRYSTAL STRUCTURE OF AN UNLIGANDED (NATIVE) FV FROM A HUMAN IGM ANTI-PEPTIDE ANTIBODY | | Descriptor: | IGM MEZ IMMUNOGLOBULIN | | Authors: | Ramsland, P.A, Shan, L, Moomaw, C.R, Slaughter, C.A, Guddat, L.W, Edmundson, A.B. | | Deposit date: | 2000-01-04 | | Release date: | 2000-10-04 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | An unusual human IgM antibody with a protruding HCDR3 and high avidity for its peptide ligands.
Mol.Immunol., 37, 2000
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1QI2
 | | ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN THE TETRAGONAL CRYSTAL FORM IN COMPLEX WITH 2',4'-DINITROPHENYL 2-DEOXY-2-FLUORO-B-D-CELLOTRIOSIDE | | Descriptor: | CALCIUM ION, ENDOGLUCANASE B, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-2-deoxy-2-fluoro-alpha-D-glucopyranose | | Authors: | Varrot, A, Schulein, M, Davies, G.J. | | Deposit date: | 1999-06-02 | | Release date: | 2000-06-07 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Insights into ligand-induced conformational change in Cel5A from Bacillus agaradhaerens revealed by a catalytically active crystal form.
J.Mol.Biol., 297, 2000
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3FDC
 | | Crystal Structure of Avidin | | Descriptor: | Avidin, iron(II) tetracyano-5-(2-Oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid (4'-methyl-[2,2']bipyridinyl-4-ylmethyl)-amide | | Authors: | Barker, K.D, Sazinsky, M.H, Eckermann, A.L, Abajian, C, Hartings, M.R, Rosenzweig, A.C, Meade, T.J. | | Deposit date: | 2008-11-25 | | Release date: | 2009-12-01 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Protein Binding and the Electronic Properties of Iron(II) Complexes: An Electrochemical and Optical Investigation of Outer Sphere Effects.
Bioconjug.Chem., 20, 2009
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4CPB
 | | CRYSTAL STRUCTURE OF LECA IN COMPLEX WITH A DIVALENT GALACTOSIDE AT 1. 57 ANGSTROM IN MAGNESIUM | | Descriptor: | (4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Topin, J, Varrot, A, Imberty, A, Wissinger, N. | | Deposit date: | 2014-02-04 | | Release date: | 2014-10-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | A Leca Ligand Identified from a Galactoside-Conjugate Array Inhibits Host Cell Invasion by Pseudomonas Aeruginosa.
Angew.Chem.Int.Ed.Engl., 53, 2014
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3QF9
 | | Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a furan-thiazolidinedione ligand | | Descriptor: | 6-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}naphthalene-1-carboxamide, CHLORIDE ION, Proto-oncogene serine/threonine-protein kinase pim-1, ... | | Authors: | Filippakopoulos, P, Bullock, A.N, Fedorov, O, Miduturu, C.V, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Grey, N, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-01-21 | | Release date: | 2011-03-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a furan-thiazolidinedione ligand
To be Published
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2ETZ
 | | The NMR minimized average structure of the Itk SH2 domain bound to a phosphopeptide | | Descriptor: | Lymphocyte cytosolic protein 2 phosphopeptide fragment, Tyrosine-protein kinase ITK/TSK | | Authors: | Sundd, M, Pletneva, E.V, Fulton, D.B, Andreotti, A.H. | | Deposit date: | 2005-10-27 | | Release date: | 2006-02-07 | | Last modified: | 2022-03-09 | | Method: | SOLUTION NMR | | Cite: | Molecular Details of Itk Activation by Prolyl Isomerization and Phospholigand Binding: The NMR Structure of the Itk SH2 Domain Bound to a Phosphopeptide.
J.Mol.Biol., 357, 2006
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2EU0
 | | The NMR ensemble structure of the Itk SH2 domain bound to a phosphopeptide | | Descriptor: | Lymphocyte cytosolic protein 2 phosphopeptide fragment, Tyrosine-protein kinase ITK/TSK | | Authors: | Sundd, M, Pletneva, E.V, Fulton, D.B, Andreotti, A.H. | | Deposit date: | 2005-10-27 | | Release date: | 2006-02-07 | | Last modified: | 2022-03-09 | | Method: | SOLUTION NMR | | Cite: | Molecular Details of Itk Activation by Prolyl Isomerization and Phospholigand Binding: The NMR Structure of the Itk SH2 Domain Bound to a Phosphopeptide.
J.Mol.Biol., 357, 2006
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7BAR
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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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3P8H
 | | Crystal structure of L3MBTL1 (MBT repeat) in complex with a nicotinamide antagonist | | Descriptor: | 3-bromo-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]pyridine, GLYCEROL, Lethal(3)malignant brain tumor-like protein, ... | | Authors: | Lam, R, Herold, J.M, Ouyang, H, Tempel, W, Gao, C, Ravichandran, M, Senisterra, G, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Vedadi, M, Kireev, D, Frye, S.V, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-10-13 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Small-molecule ligands of methyl-lysine binding proteins.
J.Med.Chem., 54, 2011
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6A0U
 | | Homoserine dehydrogenase K195A mutant from Thermus thermophilus HB8 complexed with HSE and NADP+ | | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, FORMIC ACID, GLYCEROL, ... | | Authors: | Akai, S, Ikushiro, H, Sawai, T, Yano, T, Kamiya, N, Miyahara, I. | | Deposit date: | 2018-06-06 | | Release date: | 2018-11-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | The crystal structure of homoserine dehydrogenase complexed with l-homoserine and NADPH in a closed form
J. Biochem., 165, 2019
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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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5EYF
 | | Crystal Structure of Solute-binding Protein from Enterococcus faecium with Bound Glutamate | | Descriptor: | CHLORIDE ION, GLUTAMIC ACID, Glutamate ABC superfamily ATP binding cassette transporter, ... | | Authors: | Maltseva, N, Kim, Y, Mulligan, R, Shatsman, S, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-11-24 | | Release date: | 2015-12-16 | | Last modified: | 2023-02-15 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Crystal Structure of Solute-binding Protein from Enterococcus faecium with Bound Glutamate
To Be Published
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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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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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8UXS
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1WWW
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3E5K
 | | Crystal structure of CYP105P1 wild-type 4-phenylimidazole complex | | Descriptor: | 4-PHENYL-1H-IMIDAZOLE, Cytochrome P450 (Cytochrome P450 hydroxylase), PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Xu, L.H, Fushinobu, S, Ikeda, H, Wakagi, T, Shoun, H. | | Deposit date: | 2008-08-14 | | Release date: | 2008-12-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structures of cytochrome P450 105P1 from Streptomyces avermitilis: conformational flexibility and histidine ligation state
J.Bacteriol., 191, 2009
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4EH2
 | | Human p38 MAP kinase in complex with NP-F1 and RL87 | | Descriptor: | 3-phenylquinazolin-4(3H)-one, 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 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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1S1M
 | | Crystal Structure of E. Coli CTP Synthetase | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CTP synthase, IODIDE ION, ... | | Authors: | Endrizzi, J.A, Kim, H, Anderson, P.M, Baldwin, E.P. | | Deposit date: | 2004-01-06 | | Release date: | 2004-06-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of Escherichia coli Cytidine Triphosphate Synthetase, a Nucleotide-Regulated Glutamine Amidotransferase/ATP-Dependent Amidoligase Fusion Protein and Homologue of Anticancer and Antiparasitic Drug Targets
Biochemistry, 43, 2004
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2LAV
 | | NMR solution structure of human Vaccinia-Related Kinase 1 | | Descriptor: | Vaccinia-related kinase 1 | | Authors: | Shin, J, Yoon, H.S. | | Deposit date: | 2011-03-21 | | Release date: | 2011-05-04 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | NMR Solution Structure of Human Vaccinia-related Kinase 1 (VRK1) Reveals the C-terminal Tail Essential for Its Structural Stability and Autocatalytic Activity.
J.Biol.Chem., 286, 2011
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