8BO3
 
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR Asundexian | | Descriptor: | 4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.841 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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8BO5
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 3 | | Descriptor: | 2-[4-(3-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-1-yl]-~{N}-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]ethanamide, CITRIC ACID, Coagulation factor XIa light chain, ... | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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4BBX
 | | Discovery of a potent, selective and orally active PDE10A inhibitor for the treatment of schizophrenia | | Descriptor: | 4-[3-[1-[(2S)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-imidazo[1,2-a]pyrazin-8-yl]morpholine, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ... | | Authors: | Bartolome-Nebreda, J.M, Conde-Ceide, S, Delgado, F, Martin, M.L, Martinez-Viturro, C.M, Pastor, J, Tong, H.M, Iturrino, L, Macdonald, G.J, Sanderson, W, Megens, A, Langlois, X, Somers, M, Vanhoof, G. | | Deposit date: | 2012-09-28 | | Release date: | 2013-10-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of a Potent, Selective and Orally Active Pde10A Inhibitor for the Potential Treatment of Schizophrenia.
J.Med.Chem., 57, 2014
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4BIE
 | | Crystal Structures of Ask1-inhibitor Complexes | | Descriptor: | GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5, N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide | | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | | Deposit date: | 2013-04-10 | | Release date: | 2013-07-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Protein Sci., 22, 2013
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4BAB
 | | Redesign of a Phenylalanine Aminomutase into a beta-Phenylalanine Ammonia Lyase | | Descriptor: | PHENYLALANINE AMINOMUTASE | | Authors: | Bartsch, S, Wybenga, G.G, Jansen, M, Heberling, M.M, Wu, B, Dijkstra, B.W, Janssen, D.B. | | Deposit date: | 2012-09-12 | | Release date: | 2013-01-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Redesign of a Phenylalanine Aminomutase Into a Phenylalanine Ammonia Lyase
To be Published
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4BL5
 | | Crystal structure of human GDP-L-fucose synthase with bound NADP and product GDP-L-fucose | | Descriptor: | 1,2-ETHANEDIOL, GDP-L-FUCOSE SYNTHASE, GUANOSINE-5'-DIPHOSPHATE-BETA-L-FUCOPYRANOSE, ... | | Authors: | Vollmar, M, Shafqat, N, Rojkova, A, Krojer, T, Bradley, A, Raynor, J.W, Kavanagh, K, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U, Yue, W.W. | | Deposit date: | 2013-05-01 | | Release date: | 2014-05-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structure of Human Gdp-L-Fucose Synthase with Bound Nadp and Product Gdp-L-Fucose
To be Published
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4BBZ
 | | Structure of human butyrylcholinesterase inhibited by CBDP (2-min soak): Cresyl-phosphoserine adduct | | Descriptor: | (2-methylphenyl) dihydrogen phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Carletti, E, Colletier, J.-P, Schopfer, L.M, Santoni, G, Masson, P, Lockridge, O, Nachon, F, Weik, M. | | Deposit date: | 2012-09-30 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Inhibition Pathways of the Potent Organophosphate Cbdp with Cholinesterases Revealed by X-Ray Crystallographic Snapshots and Mass Spectrometry
Chem.Res.Toxicol., 26, 2013
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2JNY
 | | Solution NMR structure of protein Uncharacterized BCR, Northeast Structural Genomics Consortium target CgR1 | | Descriptor: | Uncharacterized BCR | | Authors: | Wu, Y, Liu, G, Zhang, Q, Chen, C, Nwosu, C, Cunningham, K, Ma, L, Xiao, R, Liu, J, Baran, M, Swapna, G, Acton, T, Rost, B, Montelione, G, Szyperski, T, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2007-02-14 | | Release date: | 2007-04-24 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | Solution NMR structure of protein Uncharacterized BCR, Northeast Structural Genomics Consortium target CgR1
To be Published
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2JOC
 | | Mouse Itch 3rd domain phosphorylated in T30 | | Descriptor: | Itchy E3 ubiquitin protein ligase | | Authors: | Macias, M.J, Shaw, A.Z, Martin-Malpartida, P, Morales, B, Ruiz, L, Ramirez-Espain, X, Yraola, F, Royo, M. | | Deposit date: | 2007-03-06 | | Release date: | 2007-04-17 | | Last modified: | 2023-12-20 | | Method: | SOLUTION NMR | | Cite: | NMR Structural Studies of the ItchWW3 Domain Reveal that Phosphorylation at T30 Inhibits the Interaction with PPxY-Containing Ligands
Structure, 15, 2007
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2JO0
 | | The solution structure of the monomeric species of the C terminal domain of the CA protein of HIV-1 | | Descriptor: | Gag-Pol polyprotein | | Authors: | Alcaraz, L.A, del Alamo, M, Barrera, F.N, Mateu, M.G, Neira, J.L. | | Deposit date: | 2007-02-17 | | Release date: | 2007-07-31 | | Last modified: | 2023-12-20 | | Method: | SOLUTION NMR | | Cite: | Flexibility in HIV-1 Assembly Subunits: Solution Structure of the Monomeric C-Terminal Domain of the Capsid Protein
Biophys.J., 93, 2007
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4BHU
 | | Crystal structure of BslA - A bacterial hydrophobin | | Descriptor: | CHLORIDE ION, GLYCEROL, UNCHARACTERIZED PROTEIN YUAB | | Authors: | Rao, F.V, Hobley, L, Ostrowski, A, Bromley, K.M, Porter, M, Prescott, A.R, Swedlow, J.R, MacPhee, C.E, van Aalten, D.M.F, Stanley-Wall, N.R. | | Deposit date: | 2013-04-08 | | Release date: | 2013-08-14 | | Last modified: | 2013-08-28 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Bsla is a Self-Assembling Bacterial Hydrophobin that Coats the Bacillus Subtilis Biofilm.
Proc.Natl.Acad.Sci.USA, 110, 2013
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3H8I
 | | The first X-ray structure of a sulfide:quinone oxidoreductase: Insights into sulfide oxidation mechanism | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADH oxidase, PHOSPHATE ION, ... | | Authors: | Brito, J.A, Sousa, F.L, Stelter, M, Bandeiras, T.M, Vonrhein, C, Teixeira, M, Pereira, M.M, Archer, M. | | Deposit date: | 2009-04-29 | | Release date: | 2009-06-02 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural and functional insights into sulfide:quinone oxidoreductase.
Biochemistry, 48, 2009
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2JOZ
 | | Solution NMR structure of protein yxeF, Northeast Structural Genomics Consortium target Sr500a | | Descriptor: | Hypothetical protein yxeF | | Authors: | Wu, Y, Liu, G, Zhang, Q, Bhatnagar, S, Chen, C, Nwosu, C, Xiao, R, Cunningham, K, Locke, J, Ma, L, Swapna, G, Baran, M, Acton, T, Montelione, G, Szyperski, T, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2007-04-10 | | Release date: | 2007-05-15 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | Solution NMR structure of protein yxeF , Northeast Structural Genomics Consortium target Sr500a
To be Published
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3H91
 | | Crystal structure of the complex of human chromobox homolog 2 (CBX2) and H3K27 peptide | | Descriptor: | Chromobox protein homolog 2, H3K27 peptide | | Authors: | Amaya, M.F, Ravichandran, M, Loppnau, P, Kozieradzki, I, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Bountra, C, Bochkarev, A, Min, J, Ouyang, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-04-29 | | Release date: | 2009-08-18 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Recognition and specificity determinants of the human cbx chromodomains.
J.Biol.Chem., 286, 2011
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4BJH
 | | Crystal Structure of the Aquifex Reactor Complex Formed by Dihydroorotase (H180A, H232A) with Dihydroorotate and Aspartate Transcarbamoylase with N-(phosphonacetyl)-L-aspartate (PALA) | | Descriptor: | (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, 1,2-ETHANEDIOL, ASPARTATE CARBAMOYLTRANSFERASE, ... | | Authors: | Edwards, B.F.P, Martin, P.D, Grimley, E, Vaishnav, A, Fernando, R, Brunzelle, J.S, Cordes, M, Evans, H.G, Evans, D.R. | | Deposit date: | 2013-04-18 | | Release date: | 2013-12-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Mononuclear Metal Center of Type-I Dihydroorotase from Aquifex Aeolicus.
Bmc Biochem., 14, 2013
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2JQR
 | | Solution model of crosslinked complex of cytochrome c and adrenodoxin | | Descriptor: | Adrenodoxin, mitochondrial, Cytochrome c iso-1, ... | | Authors: | Xu, X, Reinle, W, Hannemann, F, Konarev, P.V, Svergun, D.I, Bernhardt, R, Ubbink, M. | | Deposit date: | 2007-06-07 | | Release date: | 2008-04-22 | | Last modified: | 2023-12-20 | | Method: | SOLUTION NMR | | Cite: | Dynamics in a pure encounter complex of two proteins studied by solution scattering and paramagnetic NMR spectroscopy
J.Am.Chem.Soc., 130, 2008
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2JO9
 | | Mouse Itch 3rd WW domain complex with the Epstein-Barr virus latent membrane protein 2A derived peptide EEPPPPYED | | Descriptor: | Itchy E3 ubiquitin protein ligase, Latent membrane protein 2 | | Authors: | Macias, M.J, Shaw, A.Z, Martin-Malpartida, P, Morales, B, Ruiz, L, Ramirez-Espain, X, Yraola, F, Royo, M. | | Deposit date: | 2007-03-01 | | Release date: | 2007-04-17 | | Last modified: | 2023-12-20 | | Method: | SOLUTION NMR | | Cite: | NMR Structural Studies of the ItchWW3 Domain Reveal that Phosphorylation at T30 Inhibits the Interaction with PPxY-Containing Ligands
Structure, 15, 2007
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4BF7
 | | Emericilla nidulans endo-beta-1,4-galactanase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ARABINOGALACTAN ENDO-1,4-BETA-GALACTOSIDASE A, ... | | Authors: | Otten, H, Michalak, M, Larsen, S, Mikkelsen, J.D. | | Deposit date: | 2013-03-15 | | Release date: | 2013-08-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | The Binding of Zinc Ions to Emericella Nidulans Endo-[Beta]-1,4-Galactanase is Essential for Crystal Formation
Acta Crystallogr.,Sect.F, 69, 2013
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2JQ3
 | | Structure and Dynamics of Human Apolipoprotein C-III | | Descriptor: | Apolipoprotein C-III | | Authors: | Gangabadage, C.S, Zdunek, J, Tessari, M, Nilsson, S, Olivecrona, G, Wijmenga, S. | | Deposit date: | 2007-05-28 | | Release date: | 2008-04-29 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | Structure and Dynamics of Human Apolipoprotein CIII
J.Biol.Chem., 283, 2008
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4BK0
 | | Crystal structure of the KIX domain of human RECQL5 (domain-swapped dimer) | | Descriptor: | ATP-DEPENDENT DNA HELICASE Q5, DI(HYDROXYETHYL)ETHER | | Authors: | Kassube, S.A, Jinek, M, Fang, J, Tsutakawa, S, Nogales, E. | | Deposit date: | 2013-04-21 | | Release date: | 2013-06-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Mimicry in Transcription Regulation of Human RNA Polymerase II by the DNA Helicase Recql5
Nat.Struct.Mol.Biol., 20, 2013
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2JQ6
 | | Structure of EH-domain of EHD1 | | Descriptor: | CALCIUM ION, EH domain-containing protein 1 | | Authors: | Kieken, F.P, Jovic, M, Caplan, S, Sorgen, P.L. | | Deposit date: | 2007-05-29 | | Release date: | 2008-04-15 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | EH domain of EHD1
J.Biomol.Nmr, 39, 2007
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4BIL
 | | Threading model of the T7 large terminase within the gp8gp19 complex | | Descriptor: | DNA MATURASE B | | Authors: | Dauden, M.I, Martin-Benito, J, Sanchez-Ferrero, J.C, Pulido-Cid, M, Valpuesta, J.M, Carrascosa, J.L. | | Deposit date: | 2013-04-10 | | Release date: | 2013-05-08 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (29 Å) | | Cite: | Large Terminase Conformational Change Induced by Connector Binding in Bacteriophage T7
J.Biol.Chem., 288, 2013
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2JOU
 | | NMR structure of Mini-B, an N-terminal- C-terminal construct from human Surfactant Protein-B (SP-B), in Hexafluoroisopropanol (HFIP) | | Descriptor: | Pulmonary surfactant-associated protein B | | Authors: | Booth, V, Sarker, M, Keough, K.M.W, Waring, A.J, Walther, F.J. | | Deposit date: | 2007-03-26 | | Release date: | 2007-04-10 | | Last modified: | 2023-12-20 | | Method: | SOLUTION NMR | | Cite: | Structure of mini-B, a functional fragment of surfactant protein B, in detergent micelles
Biochemistry, 46, 2007
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4FEZ
 | | Inosine 5'-monophosphate dehydrogenase from Vibrio cholerae, deletion mutant | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | | Authors: | Osipiuk, J, Maltseva, N, Makowska-Grzyska, M, Gu, M, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-05-30 | | Release date: | 2012-06-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Inosine 5'-monophosphate dehydrogenase from Vibrio cholerae, deletion mutant.
To be Published
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2JP2
 | | Solution structure and resonance assignment of the N-terminal EVH1 domain from the human Spred2 protein (Sprouty-related protein with EVH1 domain isoform 2) | | Descriptor: | Sprouty-related, EVH1 domain-containing protein 2 | | Authors: | Fossi, M, Zimmermann, J, Jarchau, T, Lemak, A, Walter, U, Wiegelt, J, Sundstrom, M, Arrowsmith, C, Edwards, A, Oschkinat, H, Ball, L.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-04-18 | | Release date: | 2007-05-15 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | 1H, 13C and 15N resonance assignment of the human Spred2 EVH1 domain
J.Biomol.NMR, 29, 2004
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