4FHE
 
 | | Spore photoproduct lyase C140A mutant | | Descriptor: | 1,2-ETHANEDIOL, IRON/SULFUR CLUSTER, SULFATE ION, ... | | Authors: | Benjdia, A, Heil, K, Barends, T.R.M, Carell, T, Schlichting, I. | | Deposit date: | 2012-06-06 | | Release date: | 2012-07-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural insights into recognition and repair of UV-DNA damage by Spore Photoproduct Lyase, a radical SAM enzyme.
Nucleic Acids Res., 40, 2012
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4OA8
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7JRA
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6MQO
 | | Structure of HIV-1 CA G208R | | Descriptor: | Capsid protein, IODIDE ION | | Authors: | Smaga, S.S, Xiong, Y. | | Deposit date: | 2018-10-10 | | Release date: | 2019-06-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | MxB Restricts HIV-1 by Targeting the Tri-hexamer Interface of the Viral Capsid.
Structure, 27, 2019
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4CDP
 | | Improved coordinates for Escherichia coli O157:H7 heme degrading enzyme ChuS. | | Descriptor: | 1,2-ETHANEDIOL, FORMIC ACID, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Suits, M.D.L, Jaffer, N, Jia, Z. | | Deposit date: | 2013-11-05 | | Release date: | 2013-11-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure of the Escherichia Coli O157:H7 Heme Oxygenase Chus in Complex with Heme and Enzymatic Inactivation by Mutation of the Heme Coordinating Residue His-193.
J.Biol.Chem., 281, 2006
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4NB0
 | | Crystal Structure of FosB from Staphylococcus aureus with BS-Cys9 disulfide at 1.62 Angstrom Resolution | | Descriptor: | CYSTEINE, GLYCEROL, Metallothiol transferase FosB, ... | | Authors: | Thompson, M.K, Goodman, M.C, Jagessar, K, Harp, J, Keithly, M.E, Cook, P.D, Armstrong, R.N. | | Deposit date: | 2013-10-22 | | Release date: | 2014-02-26 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structure and Function of the Genomically Encoded Fosfomycin Resistance Enzyme, FosB, from Staphylococcus aureus.
Biochemistry, 53, 2014
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2WLZ
 | | Chitinase A from Serratia marcescens ATCC990 in complex with Chitobio- thiazoline. | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL, ... | | Authors: | Taylor, E.J, Dennis, R.J, Macdonald, J.M, Tarling, C.A, Knapp, S, Withers, S.G, Davies, G.J. | | Deposit date: | 2009-06-29 | | Release date: | 2010-03-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Chitinase Inhibition by Chitobiose and Chitotriose Thiazolines.
Angew.Chem.Int.Ed.Engl., 49, 2010
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1QYE
 | | Crystal Structure of the N-domain of the ER Hsp90 chaperone GRP94 in complex with 2-chlorodideoxyadenosine | | Descriptor: | 1-METHOXY-2-(2-METHOXYETHOXY)ETHANE, 2-CHLORODIDEOXYADENOSINE, Endoplasmin | | Authors: | Soldano, K.L, Jivan, A, Nicchitta, C.V, Gewirth, D.T. | | Deposit date: | 2003-09-10 | | Release date: | 2003-11-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of the N-terminal Domain of GRP94. Basis for Ligand Specificity and Regulation
J.Biol.Chem., 278, 2003
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1N1T
 | | Trypanosoma rangeli sialidase in complex with DANA at 1.6 A | | Descriptor: | 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, SULFATE ION, Sialidase | | Authors: | Amaya, M.F, Buschiazzo, A, Nguyen, T, Alzari, P.M. | | Deposit date: | 2002-10-20 | | Release date: | 2003-01-07 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The high resolution structures of free and
inhibitor-bound Trypanosoma rangeli
sialidase and its comparison with T. cruzi
trans-sialidase
J.Mol.Biol., 325, 2003
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1QZ3
 | | CRYSTAL STRUCTURE OF MUTANT M211S/R215L OF CARBOXYLESTERASE EST2 COMPLEXED WITH HEXADECANESULFONATE | | Descriptor: | 1-HEXADECANOSULFONIC ACID, CARBOXYLESTERASE EST2 | | Authors: | De Simone, G, Mandrich, L, Menchise, V, Giordano, V, Febbraio, F, Rossi, M, Pedone, C, Manco, G. | | Deposit date: | 2003-09-15 | | Release date: | 2004-03-23 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A substrate-induced switch in the reaction mechanism of a thermophilic esterase: kinetic evidences and structural basis.
J.Biol.Chem., 279, 2004
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1XY6
 | | NMR strcutre of sst1-selective somatostatin (SRIF) analog 1 | | Descriptor: | SST1-selective somatosatin analog | | Authors: | Grace, C.R.R, Durrer, L, Koerber, S.C, Erchegyi, J, Reubi, J.C, Rivier, J.E, Riek, R. | | Deposit date: | 2004-11-09 | | Release date: | 2005-02-15 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | Somatostatin receptor 1 selective analogues: 4. Three-dimensional consensus structure by NMR
J.Med.Chem., 48, 2005
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2QKB
 | | Human RNase H catalytic domain mutant D210N in complex with 20-mer RNA/DNA hybrid | | Descriptor: | 1,2-ETHANEDIOL, 5'-D(*DGP*DGP*DAP*DAP*DTP*DCP*DAP*DGP*DGP*DTP*DGP*DTP*DCP*DGP*DCP*DAP*DCP*DTP*DCP*DT)-3', 5'-R(*GP*GP*AP*GP*UP*GP*CP*GP*AP*CP*AP*CP*CP*UP*GP*AP*UP*UP*CP*C)-3'), ... | | Authors: | Nowotny, M, Gaidamakov, S.A, Ghirlando, R, Cerritelli, S.M, Crouch, R.J, Yang, W. | | Deposit date: | 2007-07-10 | | Release date: | 2007-11-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of Human RNase H1 Complexed with an RNA/DNA Hybrid: Insight into HIV Reverse Transcription
Mol.Cell, 28, 2007
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4MS6
 | | Human Leukotriene A4 Hydrolase in complex with Pro-Gly-Pro analogue | | Descriptor: | 1-{4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl}-L-proline, ACETIC ACID, Leukotriene A-4 hydrolase, ... | | Authors: | Stsiapanava, A, Rinaldo-Matthis, A, Haeggstrom, J.Z. | | Deposit date: | 2013-09-18 | | Release date: | 2014-03-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Binding of Pro-Gly-Pro at the active site of leukotriene A4 hydrolase/aminopeptidase and development of an epoxide hydrolase selective inhibitor.
Proc.Natl.Acad.Sci.USA, 111, 2014
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6MX9
 | | Lysozyme bound to 3-Aminophenol | | Descriptor: | 1,2-ETHANEDIOL, 3-aminophenol, BENZAMIDINE, ... | | Authors: | Blackburn, A, Partowmah, S.H, Brennan, H.M, Mestizo, K.E, Stivala, C.D, Petreczky, J, Perez, A, Horn, A, McSweeney, S. | | Deposit date: | 2018-10-30 | | Release date: | 2018-12-26 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | A simple technique to improve microcrystals using gel exclusion of nucleation inducing elements
To Be Published
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4RMJ
 | | Human Sirt2 in complex with ADP ribose and nicotinamide | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | | Deposit date: | 2014-10-21 | | Release date: | 2015-02-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
Nat Commun, 6, 2015
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7KQ6
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6N79
 | | Structure of the human JAK1 kinase domain with compound 20 | | Descriptor: | GLYCEROL, N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | | Authors: | Lupardus, P.J, Brown, D. | | Deposit date: | 2018-11-27 | | Release date: | 2019-04-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
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6N9Q
 | | Structure of the Quorum Quenching lactonase from Parageobacillus caldoxylosilyticus bind to substrate C4-AHL | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, COBALT (II) ION, ... | | Authors: | Bergonzi, C, Schwab, M, Elias, M. | | Deposit date: | 2018-12-03 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The Structural Determinants Accounting for the Broad Substrate Specificity of the Quorum Quenching Lactonase GcL.
Chembiochem, 20, 2019
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1N10
 | | Crystal Structure of Phl p 1, a Major Timothy Grass Pollen Allergen | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Pollen allergen Phl p 1 | | Authors: | Fedorov, A.A, Ball, T, Leistler, B, Valenta, R, Almo, S.C, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2002-10-16 | | Release date: | 2003-01-28 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | X-ray Crystal Structure of Phl p 1, a Major Timothy Grass Pollen Allergen
To be Published
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3WYW
 | | Structural characterization of catalytic site of a Nilaparvata lugens delta-class glutathione transferase | | Descriptor: | 1,2-ETHANEDIOL, GLUTATHIONE, Glutathione S-transferase | | Authors: | Yamamoto, K, Higashiura, A, Nakagawa, A. | | Deposit date: | 2014-09-09 | | Release date: | 2015-01-14 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural characterization of the catalytic site of a Nilaparvata lugens delta-class glutathione transferase.
Arch.Biochem.Biophys., 566C, 2014
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4OT6
 | | Crystal structure of BTK kinase domain complexed with 4-Methanesulfonyl-N-(3-{8-[4-(morpholine-4-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide | | Descriptor: | 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide, Tyrosine-protein kinase BTK | | Authors: | Kuglstatter, A, Wong, A. | | Deposit date: | 2014-02-13 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
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7L3Q
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1N29
 | | Crystal structure of the N1A mutant of human group IIA phospholipase A2 | | Descriptor: | CALCIUM ION, Phospholipase A2, membrane associated | | Authors: | Edwards, S.H, Thompson, D, Baker, S.F, Wood, S.P, Wilton, D.C. | | Deposit date: | 2002-10-22 | | Release date: | 2003-10-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The crystal structure of the H48Q active site mutant of human group IIA secreted phospholipase A2 at 1.5 A resolution provides an insight into the catalytic mechanism
Biochemistry, 41, 2002
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4OYS
 | | CRYSTAL STRUCTURE OF VPS34 IN COMPLEX WITH SAR405. | | Descriptor: | (8S)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one, Phosphatidylinositol 3-kinase catalytic subunit type 3, SULFATE ION | | Authors: | Mathieu, M, Marquette, J.p. | | Deposit date: | 2014-02-13 | | Release date: | 2014-10-22 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A highly potent and selective Vps34 inhibitor alters vesicle trafficking and autophagy.
Nat.Chem.Biol., 10, 2014
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4OEX
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Chen, T.T, Ren, J, Xu, Y.C. | | Deposit date: | 2014-01-14 | | Release date: | 2015-04-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
J.Med.Chem., 57, 2014
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