4USM
 
 | | WcbL complex with glycerol bound to sugar site | | Descriptor: | CHLORIDE ION, GLYCEROL, PUTATIVE SUGAR KINASE | | Authors: | Vivoli, M, Isupov, M.N, Nicholas, R, Hill, A, Scott, A, Kosma, P, Prior, J, Harmer, N.J. | | Deposit date: | 2014-07-10 | | Release date: | 2016-01-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Unraveling the B.Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.
Chem.Biol., 22, 2015
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2C58
 | | Torpedo californica acetylcholinesterase in complex with 20mM acetylthiocholine | | Descriptor: | 2-(TRIMETHYLAMMONIUM)ETHYL THIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | | Authors: | Colletier, J.P, Fournier, D, Greenblatt, H.M, Sussman, J.L, Zaccai, G, Silman, I, Weik, M. | | Deposit date: | 2005-10-26 | | Release date: | 2006-06-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Insights Into Substrate Traffic and Inhibition in Acetylcholinesterase.
Embo J., 25, 2006
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4UVY
 | | Crystal structure of human tankyrase 2 in complex with 3-(4- chlorophenyl)-5-methoxy-1,2- dihydroisoquinolin-1-one | | Descriptor: | 3-(4-chlorophenyl)-5-methoxyisoquinolin-1(2H)-one, GLYCEROL, SULFATE ION, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2014-08-08 | | Release date: | 2015-07-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
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2C2C
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4V1P
 | | BTN3 Structure | | Descriptor: | BUTYROPHILIN SUBFAMILY 3 MEMBER A1 | | Authors: | James, L.C. | | Deposit date: | 2014-09-30 | | Release date: | 2015-07-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Activation of Human Gammadelta T Cells by Cytosolic Interactions of Btn3A1 with Soluble Phosphoantigens and the Cytoskeletal Adaptor Periplakin.
J.Immunol., 194, 2015
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4US1
 | | The crystal structure of H-Ras and SOS in complex with ligands | | Descriptor: | (3S)-3-[3-(aminomethyl)phenyl]-1-ethylpyrrolidine-2,5-dione, GTPASE HRAS, SON OF SEVENLESS HOMOLOG 1 | | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | | Deposit date: | 2014-07-02 | | Release date: | 2015-03-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
J.Med.Chem., 58, 2015
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2C4F
 | | crystal structure of factor VII.stf complexed with pd0297121 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[6-{3-[AMINO(IMINO)METHYL]PHENOXY}-4-(DIISOPROPYLAMINO)-3,5-DIFLUOROPYRIDIN-2-YL]OXY}-5-[(ISOBUTYLAMINO)CARBONYL]BEN ZOIC ACID, CALCIUM ION, ... | | Authors: | Kohrt, J.T, Zhang, E. | | Deposit date: | 2005-10-18 | | Release date: | 2006-10-18 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | The Discovery of Fluoropyridine-Based Inhibitors of the Factor Viia/Tf Complex--Part 2
Bioorg.Med.Chem.Lett., 16, 2006
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4UWU
 | | Lysozyme soaked with a ruthenium based CORM with a pyridine ligand (complex 7) | | Descriptor: | CARBON MONOXIDE, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Santos, M.F.A, Mukhopadhyay, A, Romao, M.J, Romao, C.C, Santos-Silva, T. | | Deposit date: | 2014-08-14 | | Release date: | 2014-12-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | A Contribution to the Rational Design of Ru(Co)3Cl2L Complexes for in Vivo Delivery of Co.
Dalton Trans, 44, 2015
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4USZ
 | | Crystal structure of the first bacterial vanadium dependant iodoperoxidase | | Descriptor: | SODIUM ION, VANADATE ION, VANADIUM-DEPENDENT HALOPEROXIDASE | | Authors: | Rebuffet, E, Delage, L, Fournier, J.B, Rzonca, J, Potin, P, Michel, G, Czjzek, M, Leblanc, C. | | Deposit date: | 2014-07-17 | | Release date: | 2014-10-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Bacterial Vanadium Iodoperoxidase from the Marine Flavobacteriaceae Zobellia Galactanivorans Reveals Novel Molecular and Evolutionary Features of Halide Specificity in This Enzyme Family.
Appl.Environ.Microbiol., 80, 2014
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7AHK
 | | Crystal structure of the outward-facing state of the substrate-free Na+-only bound glutamate transporter homolog GltPh | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, EICOSANE, GLYCEROL, ... | | Authors: | Kovalev, K, Alleva, C, Astashkin, A, Machtens, J.-P, Fahlke, C, Gordeliy, V. | | Deposit date: | 2020-09-24 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Na + -dependent gate dynamics and electrostatic attraction ensure substrate coupling in glutamate transporters.
Sci Adv, 6, 2020
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4V16
 | | KlHsv2 with loop 6CD replaced by a Gly-Ser linker | | Descriptor: | SVP1-LIKE PROTEIN 2 | | Authors: | Busse, R.A, Scacioc, A, Krick, R, Perez-Lara, A, Thumm, M, Kuhnel, K. | | Deposit date: | 2014-09-25 | | Release date: | 2015-04-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Characterization of Proppin-Phosphoinositide Binding and Role of Loop 6Cd in Proppin-Membrane Binding.
Biophys.J., 108, 2015
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4UQX
 | | Coevolution of the ATPase ClpV, the TssB-TssC Sheath and the Accessory HsiE Protein Distinguishes Two Type VI Secretion Classes | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, HSIE1 | | Authors: | Forster, A, Planamente, S, Manoli, E, Lossi, N.S, Freemont, P.S, Filloux, A. | | Deposit date: | 2014-06-25 | | Release date: | 2014-10-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Coevolution of the ATPase Clpv, the Sheath Proteins Tssb and Tssc and the Accessory Protein Tagj/Hsie1 Distinguishes Type Vi Secretion Classes.
J.Biol.Chem., 289, 2014
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2BHL
 | | X-RAY STRUCTURE OF HUMAN GLUCOSE-6-PHOSPHATE DEHYDROGENASE (DELETION VARIANT) COMPLEXED WITH GLUCOSE-6-PHOSPHATE | | Descriptor: | 6-O-phosphono-beta-D-glucopyranose, GLUCOSE-6-PHOSPHATE 1-DEHYDROGENASE, GLYCEROL | | Authors: | Kotaka, M, Gover, S, Lam, V.M.S, Adams, M.J. | | Deposit date: | 2005-01-13 | | Release date: | 2005-04-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural Studies of Glucose-6-Phosphate and Nadp+ Binding to Human Glucose-6-Phosphate Dehydrogenase
Acta Crystallogr.,Sect.D, 61, 2005
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4UQS
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4UTW
 | | Structural characterisation of NanE, ManNac6P C2 epimerase, from Clostridium perfingens | | Descriptor: | CHLORIDE ION, N-acetyl-D-glucosamine-6-phosphate, PUTATIVE N-ACETYLMANNOSAMINE-6-PHOSPHATE 2-EPIMERASE | | Authors: | Pelissier, M.C, Sebban-Kreuzer, C, Guerlesquin, F, Brannigan, J.A, Davies, G.J, Bourne, Y, Vincent, F. | | Deposit date: | 2014-07-23 | | Release date: | 2014-10-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and Functional Characterization of the Clostridium Perfringens N-Acetylmannosamine-6-Phosphate 2-Epimerase Essential for the Sialic Acid Salvage Pathway
J.Biol.Chem., 289, 2014
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6CNP
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4UYD
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-2-oxo-2,3- dihydro-1H-1,3-benzodiazole-5-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide, BROMODOMAIN-CONTAINING PROTEIN 4, ... | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2014-08-30 | | Release date: | 2014-09-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | 1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 5, 2014
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4UV0
 | | Structure of a semisynthetic phosphorylated DAPK | | Descriptor: | DEATH-ASSOCIATED PROTEIN KINASE 1, TRIETHYLENE GLYCOL | | Authors: | de Diego, I, Rios, P, Meyer, C, Koehn, M, Wilmanns, M. | | Deposit date: | 2014-08-01 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Molecular Mechanisms Behind Dapk Regulation: How the Phosphorylation Activity Switch Works
To be Published
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4UVR
 | | Binding mode, selectivity and potency of N-indolyl-oxopyridinyl-4- amino-propanyl-based inhibitors targeting Trypanosoma cruzi CYP51 | | Descriptor: | Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-DEMETHYLASE, ... | | Authors: | Vieira, D.F, Choi, J.Y, Calvet, C.M, Gut, J, Kellar, D, Siqueira-Neto, J.L, Johnston, J.B, McKerrow, J.H, Roush, W.R, Podust, L.M. | | Deposit date: | 2014-08-08 | | Release date: | 2014-11-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51
J.Med.Chem., 57, 2014
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4UX9
 | | Crystal structure of JNK1 bound to a MKK7 docking motif | | Descriptor: | DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 7, MITOGEN-ACTIVATED PROTEIN KINASE 8, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Kragelj, J, Palencia, A, Nanao, M.H, Maurin, D, Bouvignies, G, Blackledge, M, Ringkjobing-Jensen, M. | | Deposit date: | 2014-08-20 | | Release date: | 2015-03-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Structure and Dynamics of the Mkk7-Jnk Signaling Complex.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4UXR
 | | Conserved mechanisms of microtubule-stimulated ADP release, ATP binding, and force generation in transport kinesins | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Atherton, J, Farabella, I, Yu, I.M, Rosenfeld, S.S, Houdusse, A, Topf, M, Moores, C. | | Deposit date: | 2014-08-27 | | Release date: | 2014-09-24 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (7 Å) | | Cite: | Conserved Mechanisms of Microtubule-Stimulated Adp Release, ATP Binding, and Force Generation in Transport Kinesins.
Elife, 3, 2014
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4UY0
 | | Conserved mechanisms of microtubule-stimulated ADP release, ATP binding, and force generation in transport kinesins | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Atherton, J, Farabella, I, Yu, I.M, Rosenfeld, S.S, Houdusse, A, Topf, M, Moores, C. | | Deposit date: | 2014-08-27 | | Release date: | 2014-09-24 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (7.7 Å) | | Cite: | Conserved Mechanisms of Microtubule-Stimulated Adp Release, ATP Binding, and Force Generation in Transport Kinesins.
Elife, 3, 2014
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4V19
 | | Structure of the large subunit of the mammalian mitoribosome, part 1 of 2 | | Descriptor: | MAGNESIUM ION, MITORIBOSOMAL 16S RRNA, MITORIBOSOMAL CP TRNA, ... | | Authors: | Greber, B.J, Boehringer, D, Leibundgut, M, Bieri, P, Leitner, A, Schmitz, N, Aebersold, R, Ban, N. | | Deposit date: | 2014-09-25 | | Release date: | 2014-10-08 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | The Complete Structure of the Large Subunit of the Mammalian Mitochondrial Ribosome
Nature, 515, 2014
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9CZ7
 | | Crystal structure of integrin avb6 headpiece in complex with compound 12 | | Descriptor: | (2S)-phenyl{(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid, 17E6 Fab heavy chain, 17E6 Fab light chain, ... | | Authors: | Monroy, M.F, Qiao, Q, Lin, F.Y. | | Deposit date: | 2024-08-04 | | Release date: | 2024-11-13 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | The Discovery of MORF-627, a Highly Selective Conformationally-Biased Zwitterionic Integrin alpha v beta 6 Inhibitor for Fibrosis.
J.Med.Chem., 67, 2024
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9CZF
 | | Crystal structure of integrin avb6 headpiece in complex with compound MORF-627 | | Descriptor: | (2S)-{5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl}{(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid, 17E6 Fab heavy chain, 17E6 Fab light chain, ... | | Authors: | Monroy, M.F, Qiao, Q, Lin, F.Y. | | Deposit date: | 2024-08-05 | | Release date: | 2024-11-13 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | The Discovery of MORF-627, a Highly Selective Conformationally-Biased Zwitterionic Integrin alpha v beta 6 Inhibitor for Fibrosis.
J.Med.Chem., 67, 2024
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