7SCK
 
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1WNF
 | | Crystal Structure of PH0066 from Pyrococcus horikoshii | | Descriptor: | 1,2-ETHANEDIOL, L-asparaginase | | Authors: | Ihsanawati, Sekine, S, Murayama, K, Sugawara, M, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2004-08-02 | | Release date: | 2005-02-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of PH0066 from Pyrococcus horikoshii
To be Published
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2YD8
 | | Crystal structure of the N-terminal Ig1-2 module of Human Receptor Protein Tyrosine Phosphatase LAR in complex with sucrose octasulphate | | Descriptor: | 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose, RECEPTOR-TYPE TYROSINE-PROTEIN PHOSPHATASE F | | Authors: | Coles, C.H, Shen, Y, Tenney, A.P, Siebold, C, Sutton, G.C, Lu, W, Gallagher, J.T, Jones, E.Y, Flanagan, J.G, Aricescu, A.R. | | Deposit date: | 2011-03-18 | | Release date: | 2011-04-13 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Proteoglycan-Specific Molecular Switch for Rptp Sigma Clustering and Neuronal Extension.
Science, 332, 2011
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7SCJ
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5BYB
 | | Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with ADP and 1,5-(PA)2-IP4 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Wang, H, Shears, S.B. | | Deposit date: | 2015-06-10 | | Release date: | 2015-07-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Synthetic tools for studying the chemical biology of InsP8.
Chem.Commun.(Camb.), 51, 2015
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1JY2
 | | Crystal Structure of the Central Region of Bovine Fibrinogen (E5 fragment) at 1.4 Angstroms Resolution | | Descriptor: | FIBRINOGEN ALPHA CHAIN, FIBRINOGEN BETA CHAIN, FIBRINOGEN GAMMA-B CHAIN | | Authors: | Madrazo, J, Brown, J.H, Litvinovich, S, Dominguez, R, Yakovlev, S, Medved, L, Cohen, C. | | Deposit date: | 2001-09-10 | | Release date: | 2001-10-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of the central region of bovine fibrinogen (E5 fragment) at 1.4-A resolution.
Proc.Natl.Acad.Sci.USA, 98, 2001
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1SGC
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1NLD
 | | FAB FRAGMENT OF A NEUTRALIZING ANTIBODY DIRECTED AGAINST AN EPITOPE OF GP41 FROM HIV-1 | | Descriptor: | FAB1583 | | Authors: | Davies, C, Beauchamp, J.C, Emery, D, Rawas, A, Muirhead, H. | | Deposit date: | 1996-07-02 | | Release date: | 1996-12-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of the Fab fragment from a neutralizing monoclonal antibody directed against an epitope of gp41 from HIV-1.
Acta Crystallogr.,Sect.D, 53, 1997
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3WS8
 | | Crystal structure of PDE10A in complex with a benzimidazole inhibitor | | Descriptor: | 8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Amano, Y, Honbou, K. | | Deposit date: | 2014-03-04 | | Release date: | 2014-06-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Novel benzimidazole derivatives as phosphodiesterase 10A (PDE10A) inhibitors with improved metabolic stability.
Bioorg.Med.Chem., 22, 2014
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2D1B
 | | Solution RNA structure model of the HIV-1 dimerization initiation site in the kissing-loop dimer | | Descriptor: | RNA | | Authors: | Baba, S, Takahashi, K, Noguchi, S, Takaku, H, Koyanagi, Y, Yamamoto, N, Kawai, G. | | Deposit date: | 2005-08-15 | | Release date: | 2005-11-01 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution RNA structures of the HIV-1 dimerization initiation site in the kissing-loop and extended-duplex dimers.
J.Biochem.(Tokyo), 138, 2005
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2YL6
 | | Inhibition of the pneumococcal virulence factor StrH and molecular insights into N-glycan recognition and hydrolysis | | Descriptor: | 1,2-ETHANEDIOL, 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, BETA-N-ACETYLHEXOSAMINIDASE, ... | | Authors: | Pluvinage, B, Higgins, M.A, Abbott, D.W, Robb, C, Dalia, A.B, Deng, L, Weiser, J.N, Parsons, T.B, Fairbanks, A.J, Vocadlo, D.J, Boraston, A.B. | | Deposit date: | 2011-05-31 | | Release date: | 2011-09-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Inhibition of the Pneumococcal Virulence Factor Strh and Molecular Insights Into N-Glycan Recognition and Hydrolysis.
Structure, 19, 2011
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7L8P
 | | Integrin alphaIIbbeta3 in complex with sibrafiban | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Lin, F.-Y, Springer, T.A. | | Deposit date: | 2020-12-31 | | Release date: | 2022-06-15 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.34995365 Å) | | Cite: | A general chemical principle for creating closure-stabilizing integrin inhibitors.
Cell, 185, 2022
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5Z1R
 | | Crystal Structure Analysis of the BRD4 | | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide, Bromodomain-containing protein 4, ... | | Authors: | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | | Deposit date: | 2017-12-28 | | Release date: | 2019-01-02 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.
Acs Med.Chem.Lett., 9, 2018
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4E3Y
 | | X-ray structure of the Serratia marcescens endonuclease at 0.95 A resolution | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Lashkov, A.A, Balaev, V.V, Gabdoulkhakov, A.G, Betzel, C, Mikhailov, A.M. | | Deposit date: | 2012-03-11 | | Release date: | 2013-05-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | X-ray structure of the Serratia marcescens endonuclease at 0.95 A resolution
To be Published
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3KFP
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5SH0
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C2(N(C)c1cc(ccc1N2C)NC(CN([S](=O)(C)=O)c4c3ccccc3ccc4)=O)=O, micromolar IC50=1.2831377 | | Descriptor: | MAGNESIUM ION, N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N~2~-(methanesulfonyl)-N~2~-naphthalen-1-ylglycinamide, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Brunner, M, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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4GMC
 | | Crystal structure of HCV NS5B polymerase in complex with a thumb inhibitor | | Descriptor: | 3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide, NS5B polymerase, SULFATE ION | | Authors: | Coulombe, R. | | Deposit date: | 2012-08-15 | | Release date: | 2013-02-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Allosteric N-acetamide-indole-6-carboxylic acid thumb pocket 1 inhibitors of hepatitis C virus NS5B polymerase - Acylsulfonamides and acylsulfamides as carboxylic acid replacements
Can.J.Chem., 91, 2013
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4MBH
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1K33
 | | Crystal structure analysis of the gp41 core mutant | | Descriptor: | Transmembrane glycoprotein GP41 | | Authors: | Shu, W, Lu, M. | | Deposit date: | 2001-10-01 | | Release date: | 2001-10-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Interhelical interactions in the gp41 core: implications for activation of HIV-1 membrane fusion.
Biochemistry, 41, 2002
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3R30
 | | MK2 kinase bound to Compound 2 | | Descriptor: | 1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid, MAP kinase-activated protein kinase 2 | | Authors: | Oubrie, A, Fisher, M. | | Deposit date: | 2011-03-15 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure-based lead identification of ATP-competitive MK2 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3OAB
 | | Mint deletion mutant of heterotetrameric geranyl pyrophosphate synthase in complex with ligands | | Descriptor: | 1,2-ETHANEDIOL, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, DIMETHYLALLYL S-THIOLODIPHOSPHATE, ... | | Authors: | Hsieh, F.-L, Chang, T.-H, Ko, T.-P, Wang, A.H.-J. | | Deposit date: | 2010-08-05 | | Release date: | 2010-11-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Enhanced specificity of mint geranyl pyrophosphate synthase by modifying the R-loop interactions
J.Mol.Biol., 404, 2010
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3WUX
 | | Crystal structure of unsaturated glucuronyl hydrolase mutant D115N/K370S from Streptococcus agalactiae | | Descriptor: | 1,2-ETHANEDIOL, Unsaturated chondroitin disaccharide hydrolase | | Authors: | Nakamichi, Y, Oiki, S, Mikami, B, Murata, K, Hashimoto, W. | | Deposit date: | 2014-05-08 | | Release date: | 2014-05-28 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.792 Å) | | Cite: | Crystal structure of unsaturated glucuronyl hydrolase mutant D115N/K370S from Streptococcus agalactiae
to be published
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4YP8
 | | Irak4-inhibitor co-structure | | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Authors: | Fischmann, T.O. | | Deposit date: | 2015-03-12 | | Release date: | 2015-05-20 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.641 Å) | | Cite: | Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in a Rodent Model of Inflammation.
Acs Med.Chem.Lett., 6, 2015
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4FVA
 | | Crystal structure of truncated Caenorhabditis elegans TDP2 | | Descriptor: | 1,2-ETHANEDIOL, 5'-tyrosyl-DNA phosphodiesterase, MAGNESIUM ION, ... | | Authors: | Shi, K, Kurahashi, K, Aihara, H. | | Deposit date: | 2012-06-29 | | Release date: | 2012-10-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structural basis for recognition of 5'-phosphotyrosine adducts by Tdp2.
Nat.Struct.Mol.Biol., 19, 2012
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1WUG
 | | complex structure of PCAF bromodomain with small chemical ligand NP1 | | Descriptor: | Histone acetyltransferase PCAF, N-(3-AMINOPROPYL)-4-METHYL-2-NITROBENZENAMINE | | Authors: | Zeng, L, Li, J, Muller, M, Yan, S, Mujtaba, S, Pan, C, Wang, Z, Zhou, M.M. | | Deposit date: | 2004-12-07 | | Release date: | 2005-08-16 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Selective small molecules blocking HIV-1 Tat and coactivator PCAF association
J.Am.Chem.Soc., 127, 2005
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