PDB: 243083 resultsInfo pagesStatus searchChemie searchBIRD

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4Q7P	Crystal Structure of 1-hydroxy-3-methylpyridine-2(1H)-thione bound to hCAII Descriptor: 1-hydroxy-3-methylpyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... Authors: Martin, D.P, Cohen, S.M. Deposit date: 2014-04-25 Release date: 2015-03-11 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.65 Å) Cite: Exploring the influence of the protein environment on metal-binding pharmacophores. J.Med.Chem., 57, 2014
4Q87	Crystal structure of 1-hydroxy-4-(trifluoromethyl)pyridine-2(1H)-thione bound to human carbonic anhydrase II Descriptor: 1-hydroxy-4-(trifluoromethyl)pyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... Authors: Martin, D.P, Cohen, S.M. Deposit date: 2014-04-25 Release date: 2015-03-11 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Exploring the influence of the protein environment on metal-binding pharmacophores. J.Med.Chem., 57, 2014
2QPX	Crystal structure of putative metal-dependent hydrolase (YP_805737.1) from Lactobacillus casei ATCC 334 at 1.40 A resolution Descriptor: 1,2-ETHANEDIOL, Predicted metal-dependent hydrolase of the TIM-barrel fold, ZINC ION Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2007-07-25 Release date: 2007-08-07 Last modified: 2023-01-25 Method: X-RAY DIFFRACTION (1.4 Å) Cite: Crystal structure of putative metal-dependent hydrolase (YP_805737.1) from Lactobacillus casei ATCC 334 at 1.40 A resolution To be published
6AF7	DJ-1 C106S unbound Descriptor: CHLORIDE ION, PENTAETHYLENE GLYCOL, Protein/nucleic acid deglycase DJ-1 Authors: Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. Deposit date: 2018-08-08 Release date: 2018-08-29 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.3 Å) Cite: Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
2QTD	Crystal structure of a putative dinitrogenase (mj0327) from methanocaldococcus jannaschii dsm at 1.70 A resolution Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, TETRAETHYLENE GLYCOL, Uncharacterized protein MJ0327 Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2007-08-01 Release date: 2007-08-21 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (1.7 Å) Cite: NMR structure of the protein NP_247299.1: comparison with the crystal structure. Acta Crystallogr.,Sect.F, 66, 2010
5TW3	Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a Non-nucleoside Inhibitor Descriptor: 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... Authors: Chan, A.H, Anderson, K.S. Deposit date: 2016-11-11 Release date: 2017-03-15 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.853 Å) Cite: Structural and Preclinical Studies of Computationally Designed Non-Nucleoside Reverse Transcriptase Inhibitors for Treating HIV infection. Mol. Pharmacol., 91, 2017
4Q7V	Crystal structure of 1-hydroxy-5-methylpyridine-2(1H)-thione bound to human carbonic anhydrase II Descriptor: 1-hydroxy-5-methylpyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... Authors: Martin, D.P, Cohen, S.M. Deposit date: 2014-04-25 Release date: 2015-03-11 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Exploring the influence of the protein environment on metal-binding pharmacophores. J.Med.Chem., 57, 2014
4Q83	Crystal structure of 1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione bound to human carbonic anhydrase II Descriptor: 1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... Authors: Martin, D.P, Cohen, S.M. Deposit date: 2014-04-25 Release date: 2015-03-11 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Exploring the influence of the protein environment on metal-binding pharmacophores. J.Med.Chem., 57, 2014
4Q8X	Crystal structure of 1-hydroxy-5-(trifluoromethyl)pyridine-2(1H)-thione bound to human carbonic anhydrase II Descriptor: 1-hydroxy-5-(trifluoromethyl)pyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... Authors: Martin, D.P, Cohen, S.M. Deposit date: 2014-04-28 Release date: 2015-03-11 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Exploring the influence of the protein environment on metal-binding pharmacophores. J.Med.Chem., 57, 2014
3CE9	Crystal structure of glycerol dehydrogenase (NP_348253.1) from Clostridium acetobutylicum at 2.37 A resolution Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Glycerol dehydrogenase, ... Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2008-02-28 Release date: 2008-03-11 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.37 Å) Cite: Crystal structure of glycerol dehydrogenase (NP_348253.1) from Clostridium acetobutylicum at 2.37 A resolution To be published
3C8V	Crystal structure of putative acetyltransferase (YP_390128.1) from Desulfovibrio desulfuricans G20 at 2.28 A resolution Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2008-02-13 Release date: 2008-02-26 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (2.28 Å) Cite: Crystal structure of putative acetyltransferase (YP_390128.1) from Desulfovibrio desulfuricans G20 at 2.28 A resolution To be published
6AF5	DJ-1 after backsoaking Descriptor: CHLORIDE ION, ISATIN, Protein/nucleic acid deglycase DJ-1 Authors: Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. Deposit date: 2018-08-08 Release date: 2018-08-29 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (1.65 Å) Cite: Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
6TKV	Crystal structure of the human FUT8 in complex with GDP and a biantennary complex N-glycan Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-(1,6)-fucosyltransferase, GLYCEROL, ... Authors: Garcia-Garcia, A, Ceballos-Laita, L, Serna, L, Artschwager, R, Reichardt, N.C, Corzana, F, Hurtado-Guerrero, R. Deposit date: 2019-11-29 Release date: 2020-01-29 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Structural basis for substrate specificity and catalysis of alpha 1,6-fucosyltransferase. Nat Commun, 11, 2020
1K3L	Crystal Structure Analysis of S-hexyl-glutathione Complex of Glutathione Transferase at 1.5 Angstroms Resolution Descriptor: GLUTATHIONE S-TRANSFERASE A1, S-HEXYLGLUTATHIONE Authors: Le Trong, I, Stenkamp, R.E, Ibarra, C, Atkins, W.M, Adman, E.T. Deposit date: 2001-10-03 Release date: 2002-10-23 Last modified: 2023-08-16 Method: X-RAY DIFFRACTION (1.5 Å) Cite: 1.3-A resolution structure of human glutathione S-transferase with S-hexyl glutathione bound reveals possible extended ligandin binding site Proteins, 48, 2002
6AFA	DJ-1 with isatin (low concentration) Descriptor: CHLORIDE ION, ISATIN, Protein/nucleic acid deglycase DJ-1 Authors: Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. Deposit date: 2018-08-08 Release date: 2018-08-29 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.65 Å) Cite: Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
3FWP	X-ray structure of uridine nucleoside phosphorylease from Salmonella typhimurium complexed with phosphate and its inhibitor 2,2'-anhydrouridine at 1.86 A resolution Descriptor: 2,2'-Anhydro-(1-beta-D-arabinofuranosyl)uracil, PHOSPHATE ION, POTASSIUM ION, ... Authors: Lashkov, S.A, Mikhailov, A.M, Gabdulkhakov, A.G. Deposit date: 2009-01-19 Release date: 2010-01-19 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1.86 Å) Cite: The X-ray structure of Salmonella typhimurium uridine nucleoside phosphorylase complexed with 2,2'-anhydrouridine, phosphate and potassium ions at 1.86 A resolution. Acta Crystallogr.,Sect.D, 66, 2010
4ZPF	BACE1 in complex with 8-(3-((1-aminopropan-2-yl)oxy)benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one Descriptor: 8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one, Beta-secretase 1 Authors: Orth, P. Deposit date: 2015-05-07 Release date: 2015-08-05 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency. Bioorg.Med.Chem.Lett., 25, 2015
3CRG	Crystal structure of human fibroblast growth factor-1 with mutations Glu81Ala, Glu82Asn and Lys101Ala Descriptor: FORMIC ACID, GLYCEROL, Heparin-binding growth factor 1, ... Authors: Meher, A.K, Honjo, E, Kuroki, R, Lee, J, Somasundaram, T, Blaber, M. Deposit date: 2008-04-07 Release date: 2009-02-17 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Engineering an improved crystal contact across a solvent-mediated interface of human fibroblast growth factor 1. Acta Crystallogr.,Sect.F, 65, 2009
3P6K	Crystal structure of a PLP-dependent aminotransferase (ZP_03625122.1) from Streptococcus suis 89-1591 at 2.07 A resolution Descriptor: 1,2-ETHANEDIOL, Aminotransferase class I and II, SULFATE ION, ... Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2010-10-11 Release date: 2010-10-27 Last modified: 2023-02-01 Method: X-RAY DIFFRACTION (2.07 Å) Cite: Crystal structure of a PLP-dependent aminotransferase (ZP_03625122.1) from Streptococcus suis 89-1591 at 2.07 A resolution To be published
5TX5	Rip1 Kinase ( flag 1-294, C34A, C127A, C233A, C240A) with GSK772 Descriptor: 3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 Authors: Campobasso, N, Ward, P, Thrope, J. Deposit date: 2016-11-15 Release date: 2017-07-05 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.56 Å) Cite: Discovery of a First-in-Class Receptor Interacting Protein 1 (RIP1) Kinase Specific Clinical Candidate (GSK2982772) for the Treatment of Inflammatory Diseases. J. Med. Chem., 60, 2017
2RAS	Crystal structure of a putative tetr/acrr family transcriptional regulator (saro_0558) from novosphingobium aromaticivorans dsm at 1.80 A resolution Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Transcriptional regulator, ... Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2007-09-17 Release date: 2007-10-16 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Crystal structure of predicted transcriptional regulator of TetR/AcrR family (YP_495839.1) from Novosphingobium aromaticivorans DSM 12444 at 1.80 A resolution To be published
6ALC	CREBBP bromodomain in complex with Cpd 4 (1-(1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) Descriptor: 1,2-ETHANEDIOL, 1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one, CREB-binding protein, ... Authors: Murray, J.M. Deposit date: 2017-08-07 Release date: 2018-08-08 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.391 Å) Cite: Design and synthesis of a biaryl series as inhibitors for the bromodomains of CBP/P300. Bioorg. Med. Chem. Lett., 28, 2018
3OOX	Crystal structure of a putative 2OG-Fe(II) oxygenase family protein (CC_0200) from CAULOBACTER CRESCENTUS at 1.44 A resolution Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, putative 2OG-Fe(II) oxygenase family protein Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2010-08-31 Release date: 2010-12-01 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.44 Å) Cite: Crystal structure of a putative 2OG-Fe(II) oxygenase family protein (CC_0200) from CAULOBACTER CRESCENTUS at 1.44 A resolution To be published
9BTJ	Rhesus Fab 6561-a.01 in complex with HIV-1 Ce1176.A3 RnS SOSIP Env Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... Authors: Gorman, J, Kwong, P.D. Deposit date: 2024-05-15 Release date: 2025-06-11 Last modified: 2025-10-01 Method: ELECTRON MICROSCOPY (4.22 Å) Cite: Structural and genetic basis of HIV-1 envelope V2 apex recognition by rhesus broadly neutralizing antibodies. J.Exp.Med., 222, 2025
6AF9	DJ-1 with isatin bound (high concentration) Descriptor: CHLORIDE ION, ISATIN, Protein/nucleic acid deglycase DJ-1 Authors: Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. Deposit date: 2018-08-08 Release date: 2018-08-29 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.39 Å) Cite: Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018

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