6LR9
 
 | | HSP90 in complex with Debio0932 | | Descriptor: | 2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine, GLYCEROL, Heat shock protein HSP 90-alpha | | Authors: | Cao, H.L. | | Deposit date: | 2020-01-15 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.196 Å) | | Cite: | Complex crystal structure determination and anti-non-small-cell lung cancer activity of the Hsp90 N inhibitor Debio0932.
Acta Crystallogr D Struct Biol, 77, 2021
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5RC9
 | | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library G03b | | Descriptor: | 3-ethoxybenzene-1-carboximidamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-03-24 | | Release date: | 2020-06-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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4GM0
 | | Crystal Structure of Benzoylformate Decarboxylase Mutant L403N | | Descriptor: | 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, Benzoylformate decarboxylase, CALCIUM ION, ... | | Authors: | Novak, W.R.P, Andrews, F.H, Tom, A.R, Gunderman, P.R, McLeish, M.J. | | Deposit date: | 2012-08-15 | | Release date: | 2013-05-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | A bulky hydrophobic residue is not required to maintain the v-conformation of enzyme-bound thiamin diphosphate.
Biochemistry, 52, 2013
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1DID
 | | OBSERVATIONS OF REACTION INTERMEDIATES AND THE MECHANISM OF ALDOSE-KETOSE INTERCONVERSION BY D-XYLOSE ISOMERASE | | Descriptor: | 2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL, D-XYLOSE ISOMERASE, MANGANESE (II) ION | | Authors: | Collyer, C.A, Goldberg, J.D, Blow, D.M. | | Deposit date: | 1992-06-04 | | Release date: | 1993-07-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Observations of reaction intermediates and the mechanism of aldose-ketose interconversion by D-xylose isomerase.
Proc.Natl.Acad.Sci.USA, 87, 1990
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5RC4
 | | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F04a | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-03-24 | | Release date: | 2020-06-03 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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3QFK
 | | 2.05 Angstrom Crystal Structure of Putative 5'-Nucleotidase from Staphylococcus aureus in complex with alpha-ketoglutarate | | Descriptor: | 1,2-ETHANEDIOL, 2-OXOGLUTARIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Minasov, G, Wawrzak, Z, Krishna, S.N, Halavaty, A, Shuvalova, L, Dubrovska, I, Winsor, J, Kiryukhina, O, Bagnoli, F, Falugi, F, Bottomley, M, Grandi, G, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-01-21 | | Release date: | 2011-02-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 2.05 Angstrom Crystal Structure of Putative 5'-Nucleotidase from Staphylococcus aureus in complex with alpha-ketoglutarate.
TO BE PUBLISHED
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3QGU
 | | L,L-Diaminopimelate aminotransferase from Chlamydomonas reinhardtii | | Descriptor: | AZIDE ION, GLYCEROL, LL-diaminopimelate aminotransferase, ... | | Authors: | Dobson, R.C.J, Giron, I, Hudson, A.O. | | Deposit date: | 2011-01-25 | | Release date: | 2011-06-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | L,L-Diaminopimelate Aminotransferase from Chlamydomonas reinhardtii: A Target for Algaecide Development
Plos One, 6, 2011
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5HQ2
 | | Structural model of Set8 histone H4 Lys20 methyltransferase bound to nucleosome core particle | | Descriptor: | DNA (149-MER), Guanine nucleotide exchange factor SRM1, Histone H2A, ... | | Authors: | Tavarekere, G, McGinty, R.K, Tan, S. | | Deposit date: | 2016-01-21 | | Release date: | 2016-03-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (4.5 Å) | | Cite: | Multivalent Interactions by the Set8 Histone Methyltransferase With Its Nucleosome Substrate.
J.Mol.Biol., 428, 2016
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1IFT
 | | RICIN A-CHAIN (RECOMBINANT) | | Descriptor: | RICIN | | Authors: | Weston, S.A, Tucker, A.D, Thatcher, D.R, Derbyshire, D.J, Pauptit, R.A. | | Deposit date: | 1996-07-05 | | Release date: | 1998-01-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-ray structure of recombinant ricin A-chain at 1.8 A resolution.
J.Mol.Biol., 244, 1994
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3QM6
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1QG5
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4GBD
 | | Crystal Structure Of Adenosine Deaminase From Pseudomonas Aeruginosa Pao1 with bound Zn and methylthio-coformycin | | Descriptor: | (8R)-3-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol, PHOSPHATE ION, Putative uncharacterized protein, ... | | Authors: | Ho, M, Guan, R, Almo, S.C, Schramm, V.L. | | Deposit date: | 2012-07-27 | | Release date: | 2013-06-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.975 Å) | | Cite: | Methylthioadenosine deaminase in an alternative quorum sensing pathway in Pseudomonas aeruginosa.
Biochemistry, 51, 2012
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3NZU
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2BKA
 | | CC3(TIP30)Crystal Structure | | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, GLYCEROL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | El Omari, K, Bird, L.E, Nichols, C.E, Ren, J, Stammers, D.K. | | Deposit date: | 2005-02-14 | | Release date: | 2005-02-21 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structure of Cc3 (Tip30): Implications for its Role as a Tumor Suppressor
J.Biol.Chem., 280, 2005
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3WE7
 | | Crystal Structure of Diacetylchitobiose Deacetylase from Pyrococcus horikoshii | | Descriptor: | ACETIC ACID, GLYCEROL, HEXANE-1,6-DIOL, ... | | Authors: | Mine, S, Nakamura, T, Fukuda, Y, Inoue, T, Uegaki, K, Sato, T. | | Deposit date: | 2013-07-01 | | Release date: | 2014-05-07 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Expression from engineered Escherichia coli chromosome and crystallographic study of archaeal N,N'-diacetylchitobiose deacetylase
Febs J., 281, 2014
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2BKW
 | | Yeast alanine:glyoxylate aminotransferase YFL030w | | Descriptor: | ALANINE-GLYOXYLATE AMINOTRANSFERASE 1, GLYOXYLIC ACID, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Meyer, P, Liger, D, Leulliot, N, Quevillon-Cheruel, S, Zhou, C.Z, Borel, F, Ferrer, J.L, Poupon, A, Janin, J, van Tilbeurgh, H. | | Deposit date: | 2005-02-21 | | Release date: | 2005-11-02 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Crystal Structure and Confirmation of the Alanine:Glyoxylate Aminotransferase Activity of the Yfl030W Yeast Protein
Biochimie, 87, 2005
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4TZQ
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5Q1F
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, trans-4-({(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5-fluoro-1H-benzimidazol-1-yl]acetyl}amino)cyclohexane-1-carboxylic acid | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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2G3P
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3WD2
 | | Serratia marcescens Chitinase B complexed with azide inhibitor | | Descriptor: | Chitinase B, DITHIANE DIOL, GLYCEROL, ... | | Authors: | Hirose, T, Maita, N, Gouda, H, Koseki, J, Yamamoto, T, Sugawara, A, Nakano, H, Hirono, S, Shiomi, K, Watanabe, T, Taniguchi, H, Sharpless, K.B, Omura, S, Sunazuka, T. | | Deposit date: | 2013-06-06 | | Release date: | 2013-09-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Observation of the controlled assembly of preclick components in the in situ click chemistry generation of a chitinase inhibitor
Proc.Natl.Acad.Sci.USA, 110, 2013
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3HBC
 | | Crystal Structure of Choloylglycine Hydrolase from Bacteroides thetaiotaomicron VPI | | Descriptor: | 1,2-ETHANEDIOL, Choloylglycine hydrolase, GLYCEROL | | Authors: | Kim, Y, Bigelow, L, Buck, K, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-05-04 | | Release date: | 2009-06-02 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.269 Å) | | Cite: | Crystal Structure of Choloylglycine Hydrolase from Bacteroides thetaiotaomicron VPI
To be Published
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3HC5
 | | FXR with SRC1 and GSK826 | | Descriptor: | 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | | Authors: | Williams, S.P, Madauss, K.P. | | Deposit date: | 2009-05-05 | | Release date: | 2009-07-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | FXR agonist activity of conformationally constrained analogs of GW 4064.
Bioorg.Med.Chem.Lett., 19, 2009
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4KQH
 | | Crystal structure of CobT E317A | | Descriptor: | 1,2-ETHANEDIOL, Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase, PHOSPHATE ION, ... | | Authors: | Chan, C.H, Newmister, S.A, Taylor, K.C, Claas, K.R, Rayment, I, Escalante-Semerena, J.C. | | Deposit date: | 2013-05-15 | | Release date: | 2014-03-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Dissecting cobamide diversity through structural and functional analyses of the base-activating CobT enzyme of Salmonella enterica.
Biochim.Biophys.Acta, 1840, 2014
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7JHE
 | | Room Temperature Structure of SARS-CoV-2 Nsp10/Nsp16 Methyltransferase in a Complex with 2'-O-methylated m7GpppA Cap-1 and SAH Determined by Fixed-Target Serial Crystallography | | Descriptor: | 2'-O-methyltransferase, 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE, 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-ADENOSINE, ... | | Authors: | Wilamowski, M, Sherrell, D.A, Minasov, G, Kim, Y, Shuvalova, L, Lavens, A, Chard, R, Rosas-Lemus, M, Maltseva, N, Jedrzejczak, R, Michalska, K, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-07-20 | | Release date: | 2020-08-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | 2'-O methylation of RNA cap in SARS-CoV-2 captured by serial crystallography.
Proc.Natl.Acad.Sci.USA, 118, 2021
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3RPJ
 | | Structure of a curlin genes transcriptional regulator protein from Proteus mirabilis HI4320. | | Descriptor: | 1,2-ETHANEDIOL, Curlin genes transcriptional regulator, SULFATE ION | | Authors: | Cuff, M.E, Wu, R, Feldmann, B, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2011-04-26 | | Release date: | 2011-08-31 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of a curlin genes transcriptional regulator protein from Proteus mirabilis HI4320.
TO BE PUBLISHED
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