4LPB
 
 | | Crystal structure of a topoisomerase ATPase inhibitor | | Descriptor: | 1-ethyl-3-{5'-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridin-6-yl}urea, Topoisomerase IV subunit B | | Authors: | Boriack-Sjodin, A. | | Deposit date: | 2013-07-15 | | Release date: | 2013-10-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Fragment-to-Hit-to-Lead Discovery of a Novel Pyridylurea Scaffold of ATP Competitive Dual Targeting Type II Topoisomerase Inhibiting Antibacterial Agents.
J.Med.Chem., 56, 2013
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7QLG
 | | CRYSTAL STRUCTURE OF E.coli ALCOHOL DEHYDROGENASE - FucO MUTANT L259V COMPLEXED WITH FE, NADH, AND GLYCEROL | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, FE (III) ION, GLYCEROL, ... | | Authors: | Sridhar, S, Kiema, T.R, Widertsen, M, Wierenga, R.K. | | Deposit date: | 2021-12-20 | | Release date: | 2022-12-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures and kinetic studies of a laboratory evolved aldehyde reductase explain the dramatic shift of its new substrate specificity.
Iucrj, 10, 2023
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4LBZ
 | | Identifying ligand binding hot spots in proteins using brominated fragments | | Descriptor: | AMMONIUM ION, Elongation factor Tu-A, MAGNESIUM ION, ... | | Authors: | Groftehauge, M.K, Therkelsen, M, Taaning, R, Skrydstrup, T, Morth, J.P, Nissen, P. | | Deposit date: | 2013-06-21 | | Release date: | 2013-09-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.223 Å) | | Cite: | Identifying ligand-binding hot spots in proteins using brominated fragments.
Acta Crystallogr.,Sect.F, 69, 2013
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6GSH
 | | Feline Calicivirus Strain F9 | | Descriptor: | POTASSIUM ION, VP1 | | Authors: | Conley, M.J, Bhella, D. | | Deposit date: | 2018-06-14 | | Release date: | 2019-01-16 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Calicivirus VP2 forms a portal-like assembly following receptor engagement.
Nature, 565, 2019
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4MOV
 | | 1.45 A Resolution Crystal Structure of Protein Phosphatase 1 | | Descriptor: | CHLORIDE ION, MANGANESE (II) ION, PHOSPHATE ION, ... | | Authors: | Choy, M.S, Peti, W, Page, R. | | Deposit date: | 2013-09-12 | | Release date: | 2014-03-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.4503 Å) | | Cite: | Understanding the antagonism of retinoblastoma protein dephosphorylation by PNUTS provides insights into the PP1 regulatory code.
Proc.Natl.Acad.Sci.USA, 111, 2014
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6DCV
 | | Crystal structure of human anti-tau antibody CBTAU-27.1 | | Descriptor: | GLYCEROL, Light chain of CBTAU27.1 Fab, heavy chain of CBTAU-27.1 Fab | | Authors: | Zhu, X, Zhang, H, Wilson, I.A. | | Deposit date: | 2018-05-08 | | Release date: | 2018-06-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A common antigenic motif recognized by naturally occurring human VH5-51/VL4-1 anti-tau antibodies with distinct functionalities.
Acta Neuropathol Commun, 6, 2018
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6B0Z
 | | IDH1 R132H mutant in complex with IDH305 | | Descriptor: | (4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one, CITRATE ANION, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | | Authors: | Xie, X, Kulathila, R. | | Deposit date: | 2017-09-15 | | Release date: | 2017-11-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.334 Å) | | Cite: | Discovery and Evaluation of Clinical Candidate IDH305, a Brain Penetrant Mutant IDH1 Inhibitor.
ACS Med Chem Lett, 8, 2017
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7U8Z
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 (CD2) complexed with fluorinated peptoid inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-({N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)benzamido}methyl)-3-fluoro-N-hydroxybenzamide, ACETATE ION, ... | | Authors: | Watson, P.R, Cragin, A.D, Christianson, D.W. | | Deposit date: | 2022-03-09 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Development of Fluorinated Peptoid-Based Histone Deacetylase (HDAC) Inhibitors for Therapy-Resistant Acute Leukemia.
J.Med.Chem., 65, 2022
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7U4P
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8BDD
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8BDQ
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8CHF
 | | cryo-EM Structure of Craf:14-3-3:Mek1 | | Descriptor: | 14-3-3 protein zeta isoform X1, 2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Dedden, D, Ulrich, G. | | Deposit date: | 2023-02-07 | | Release date: | 2024-02-21 | | Last modified: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (4.25 Å) | | Cite: | Cryo-EM Structures of CRAF 2 /14-3-3 2 and CRAF 2 /14-3-3 2 /MEK1 2 Complexes.
J.Mol.Biol., 436, 2024
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8CPO
 | | Crystal structure of the PolB16_OarG intein variant S1A, N183A, C111A, C165A | | Descriptor: | PolB16 Intein Cys-less | | Authors: | Kattelmann, S, Pasch, T, Mootz, H.D, Kuemmel, D. | | Deposit date: | 2023-03-03 | | Release date: | 2023-05-17 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and biochemical analysis of a novel atypically split intein reveals a conserved histidine specific to cysteine-less inteins.
Chem Sci, 14, 2023
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8CPN
 | | Crystal structure of the PolB16_OarG intein variant S1A, N183A | | Descriptor: | IODIDE ION, PolB16 intein | | Authors: | Kattelmann, S, Pasch, T, Mootz, H.D, Kummel, D. | | Deposit date: | 2023-03-03 | | Release date: | 2023-05-17 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural and biochemical analysis of a novel atypically split intein reveals a conserved histidine specific to cysteine-less inteins.
Chem Sci, 14, 2023
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6B9Q
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6BN5
 | | Non-receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor JLR-2 | | Descriptor: | 3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Blacklow, S.C, Stams, T, Fodor, M, LaRochelle, J.R. | | Deposit date: | 2017-11-16 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Identification of an allosteric benzothiazolopyrimidone inhibitor of the oncogenic protein tyrosine phosphatase SHP2.
Bioorg. Med. Chem., 25, 2017
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2XIN
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6CRF
 | | Crystal Structure of Shp2 E76K GOF Mutant in the Open Conformation | | Descriptor: | GLYCEROL, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Stams, T, Fodor, M. | | Deposit date: | 2018-03-17 | | Release date: | 2018-11-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Structural reorganization of SHP2 by oncogenic mutations and implications for oncoprotein resistance to allosteric inhibition.
Nat Commun, 9, 2018
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6CRG
 | | Crystal Structure of Shp2 E76K GOF Mutant in complex with SHP099 | | Descriptor: | 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, GLYCEROL, SULFATE ION, ... | | Authors: | Stams, T, Fodor, M. | | Deposit date: | 2018-03-17 | | Release date: | 2018-11-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural reorganization of SHP2 by oncogenic mutations and implications for oncoprotein resistance to allosteric inhibition.
Nat Commun, 9, 2018
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3K8G
 | | Structure of crystal form I of TP0453 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 30kLP | | Authors: | Zhu, G, Luthra, A, Desrosiers, D, Koszelak-Rosenblum, M, Mulay, V, Radolf, J.D, Malkowski, M.G. | | Deposit date: | 2009-10-14 | | Release date: | 2010-10-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The Transition from Closed to Open Conformation of Treponema pallidum Outer Membrane-associated Lipoprotein TP0453 Involves Membrane Sensing and Integration by Two Amphipathic Helices.
J.Biol.Chem., 286, 2011
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3K8I
 | | Structure of crystal form IV of TP0453 | | Descriptor: | 30kLP | | Authors: | Zhu, G, Luthra, A, Desrosiers, D, Koszelak-Rosenblum, M, Mulay, V, Radolf, J.D, Malkowski, M.G. | | Deposit date: | 2009-10-14 | | Release date: | 2010-10-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Transition from Closed to Open Conformation of Treponema pallidum Outer Membrane-associated Lipoprotein TP0453 Involves Membrane Sensing and Integration by Two Amphipathic Helices.
J.Biol.Chem., 286, 2011
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7UUR
 | | The 1.67 Angstrom CryoEM structure of the [NiFe]-hydrogenase Huc from Mycobacterium smegmatis - catalytic dimer (Huc2S2L) | | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, FE3-S4 CLUSTER, HYDROXIDE ION, ... | | Authors: | Grinter, R, Venugopal, H, Kropp, A, Greening, C. | | Deposit date: | 2022-04-28 | | Release date: | 2023-01-04 | | Last modified: | 2023-03-29 | | Method: | ELECTRON MICROSCOPY (1.67 Å) | | Cite: | Structural basis for bacterial energy extraction from atmospheric hydrogen.
Nature, 615, 2023
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7UUS
 | | The CryoEM structure of the [NiFe]-hydrogenase Huc from Mycobacterium smegmatis - Full complex focused refinement of stalk | | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, FE3-S4 CLUSTER, Hydrogenase-2, ... | | Authors: | Grinter, R, Venugopal, H, Kropp, A, Greening, C. | | Deposit date: | 2022-04-28 | | Release date: | 2023-01-04 | | Last modified: | 2023-04-05 | | Method: | ELECTRON MICROSCOPY (8 Å) | | Cite: | Structural basis for bacterial energy extraction from atmospheric hydrogen.
Nature, 615, 2023
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7UTD
 | | The 2.19-angstrom CryoEM structure of the [NiFe]-hydrogenase Huc from Mycobacterium smegmatis - Complex minus stalk | | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, FE3-S4 CLUSTER, Hydrogenase-2, ... | | Authors: | Grinter, R, Venugopal, H, Kropp, A, Greening, C. | | Deposit date: | 2022-04-26 | | Release date: | 2023-01-04 | | Last modified: | 2023-04-05 | | Method: | ELECTRON MICROSCOPY (2.19 Å) | | Cite: | Structural basis for bacterial energy extraction from atmospheric hydrogen.
Nature, 615, 2023
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4OYJ
 | | Structure of the apo HOIP PUB domain | | Descriptor: | E3 ubiquitin-protein ligase RNF31, SULFATE ION | | Authors: | Elliott, P.R, Komander, D. | | Deposit date: | 2014-02-12 | | Release date: | 2014-05-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Molecular Basis and Regulation of OTULIN-LUBAC Interaction.
Mol.Cell, 54, 2014
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