7G9V
 
 | | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z383202616 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, N-(1H-indazol-6-yl)acetamide, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-07-03 | | Release date: | 2023-07-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7G9W
 | | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z444860982 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-07-03 | | Release date: | 2023-07-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.855 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5WPR
 | | Crystal structure HpiC1 in C2 space group | | Descriptor: | 12-epi-hapalindole C/U synthase, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | | Authors: | Newmister, S.A, Li, S, Garcia-Borras, M, Sanders, J.N, Yang, S, Lowell, A.N, Yu, F, Smith, J.L, Williams, R.M, Houk, K.N, Sherman, D.H. | | Deposit date: | 2017-08-07 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis.
Nat. Chem. Biol., 14, 2018
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7GA4
 | | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z56823075 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, PHOSPHATE ION, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-07-03 | | Release date: | 2023-07-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.749 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5CPH
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | | Descriptor: | (3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA gyrase subunit B, ... | | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | | Deposit date: | 2015-07-21 | | Release date: | 2016-02-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
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2WXN
 | | The crystal structure of the murine class IA PI 3-kinase p110delta in complex with DL07. | | Descriptor: | 3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl}phenol, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM | | Authors: | Berndt, A, Miller, S, Williams, O, Lee, D.D, Houseman, B.T, Pacold, J.I, Gorrec, F, Hon, W.-C, Liu, Y, Rommel, C, Gaillard, P, Ruckle, T, Schwarz, M.K, Shokat, K.M, Shaw, J.P, Williams, R.L. | | Deposit date: | 2009-11-09 | | Release date: | 2010-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The P110D Structure: Mechanisms for Selectivity and Potency of New Pi(3)K Inhibitors
Nat.Chem.Biol., 6, 2010
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6LVB
 | | Structure of Dimethylformamidase, tetramer | | Descriptor: | FE (III) ION, N,N-dimethylformamidase large subunit, N,N-dimethylformamidase small subunit | | Authors: | Arya, C.A, Yadav, S, Fine, J, Casanal, A, Chopra, G, Ramanathan, G, Subramanian, R, Vinothkumar, K.R. | | Deposit date: | 2020-02-02 | | Release date: | 2020-06-03 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | A 2-Tyr-1-carboxylate Mononuclear Iron Center Forms the Active Site of a Paracoccus Dimethylformamidase.
Angew.Chem.Int.Ed.Engl., 59, 2020
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4J3U
 | | Crystal structure of barley limit dextrinase in complex with maltosyl-S-betacyclodextrin | | Descriptor: | CALCIUM ION, CHLORIDE ION, Cyclic alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-[alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-1)]6-thio-alpha-D-glucopyranose, ... | | Authors: | Sim, L, Windahl, M.S, Moeller, M.S, Henriksen, A. | | Deposit date: | 2013-02-06 | | Release date: | 2014-02-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Oligosaccharide and substrate binding in the starch debranching enzyme barley limit dextrinase
J.Mol.Biol., 427, 2015
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4RXD
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2WTF
 | | DNA polymerase eta in complex with the cis-diammineplatinum (II) 1,3- GTG intrastrand cross-link | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 5'-D(*GP*TP*GP*GP*TP*GP*AP*GP*CP)-3', 5'-D(*TP*CP*TP*TP*CP*TP*GP*TP*GP*CP *TP*CP*AP*CP*CP*AP*CP)-3', ... | | Authors: | Reissner, T, Schneider, S, Ziv, O, Schorr, S, Livneh, Z, Carell, T. | | Deposit date: | 2009-09-16 | | Release date: | 2010-03-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of a Cisplatin-(1,3-Gtg) Cross-Link within DNA Polymerase Eta.
Angew.Chem.Int.Ed.Engl., 49, 2010
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5CP1
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3KBR
 | | The crystal structure of cyclohexadienyl dehydratase precursor from Pseudomonas aeruginosa PA01 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, Cyclohexadienyl dehydratase, ... | | Authors: | Tan, K, Marshall, N, Buck, K, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-10-20 | | Release date: | 2009-11-10 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.659 Å) | | Cite: | The crystal structure of cyclohexadienyl dehydratase precursor from Pseudomonas aeruginosa PA01
To be Published
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4ACL
 | | 3D Structure of DotU from Francisella novicida | | Descriptor: | 1,2-ETHANEDIOL, GOLD ION, SODIUM ION, ... | | Authors: | Robb, C.S, Nano, F.E, Boraston, A.B. | | Deposit date: | 2011-12-16 | | Release date: | 2012-04-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | The Structure of the Conserved Type Six Secretion Protein Tssl (Dotu) from Francisella Novicida
J.Mol.Biol., 419, 2012
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4J3X
 | | Crystal structure of barley limit dextrinase (E510A mutant) in complex with a branched maltoheptasaccharide | | Descriptor: | CALCIUM ION, CHLORIDE ION, IODIDE ION, ... | | Authors: | Sim, L, Windahl, M.S, Moeller, M.S, Henriksen, A. | | Deposit date: | 2013-02-06 | | Release date: | 2014-02-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Oligosaccharide and substrate binding in the starch debranching enzyme barley limit dextrinase
J.Mol.Biol., 427, 2015
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5TN7
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-3'-fluoro-4'-hydroxy-3-((hydroxyiminio)methyl)-[1,1'-biphenyl]-4-olate | | Descriptor: | 3-fluoro-3'-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Minutolo, F, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-10-13 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.238 Å) | | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
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4RVR
 | | Crystal Structure of the bromodomain of human BAZ2B in complex WITH GSK2801 | | Descriptor: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-11-27 | | Release date: | 2014-12-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
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3GGV
 | | HIV Protease, pseudo-symmetric inhibitors | | Descriptor: | V-1 protease, methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate | | Authors: | Stoll, V.S. | | Deposit date: | 2009-03-02 | | Release date: | 2009-05-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | 2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus
protease inhibitors (A-792611 and A-790742) with potential for convenient
dosing and reduced side effects.
J.Med.Chem., 52, 2009
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3KDJ
 | | Complex structure of (+)-ABA-bound PYL1 and ABI1 | | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, MANGANESE (II) ION, Protein phosphatase 2C 56, ... | | Authors: | Yin, P, Fan, H, Hao, Q, Yuan, X, Yan, N. | | Deposit date: | 2009-10-23 | | Release date: | 2009-11-10 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.878 Å) | | Cite: | Structural insights into the mechanism of abscisic acid signaling by PYL proteins
Nat.Struct.Mol.Biol., 16, 2009
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3KDW
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4RXY
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5X54
 | | Crystal structure of the Keap1 Kelch domain in complex with a tetrapeptide | | Descriptor: | ACE-GLU-TRP-TRP-TRP, ACETATE ION, Kelch-like ECH-associated protein 1 | | Authors: | Sogabe, S, Kadotani, A, Lane, W, Snell, G. | | Deposit date: | 2017-02-14 | | Release date: | 2017-03-29 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of a Kelch-like ECH-associated protein 1-inhibitory tetrapeptide and its structural characterization
Biochem. Biophys. Res. Commun., 486, 2017
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2BF6
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4FE9
 | | Crystal Structure of SusF from Bacteroides thetaiotaomicron | | Descriptor: | 1,2-ETHANEDIOL, Cyclic alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-3)-alpha-D-glucopyranose, GLYCEROL, ... | | Authors: | Koropatkin, N.M, Cameron, E.A, Martens, E.C. | | Deposit date: | 2012-05-29 | | Release date: | 2012-08-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Multidomain Carbohydrate-binding Proteins Involved in Bacteroides thetaiotaomicron Starch Metabolism.
J.Biol.Chem., 287, 2012
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6LVC
 | | Structure of Dimethylformamidase, dimer | | Descriptor: | FE (III) ION, N,N-dimethylformamidase large subunit, N,N-dimethylformamidase small subunit | | Authors: | Arya, C.A, Yadav, S, Fine, J, Casanal, A, Chopra, G, Ramanathan, G, Subramanian, R, Vinothkumar, K.R. | | Deposit date: | 2020-02-02 | | Release date: | 2020-06-03 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | A 2-Tyr-1-carboxylate Mononuclear Iron Center Forms the Active Site of a Paracoccus Dimethylformamidase.
Angew.Chem.Int.Ed.Engl., 59, 2020
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4A6R
 | | Crystal structure of the omega transaminase from Chromobacterium violaceum in the apo form, crystallised from polyacrylic acid | | Descriptor: | OMEGA TRANSAMINASE, POLYACRYLIC ACID | | Authors: | Logan, D.T, Hakansson, M, Yengo, K, Svedendahl Humble, M, Engelmark Cassimjee, K, Walse, B, Abedi, V, Federsel, H.-J, Berglund, P. | | Deposit date: | 2011-11-08 | | Release date: | 2012-01-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.349 Å) | | Cite: | Crystal Structures of the Chromobacterium Violaceum Omega-Transaminase Reveal Major Structural Rearrangements Upon Binding of Coenzyme Plp.
FEBS J., 279, 2012
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