PDB: 82771 resultsInfo pagesStatus searchChemie searchBIRD

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7OPA	Purine nucleoside phosphorylase(DeoD-type) from H. pylori with 6-benzylthiopurine Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-benzylthio-2-chloropurine, GLYCEROL, ... Authors: Narczyk, M, Stefanic, Z. Deposit date: 2021-05-31 Release date: 2022-05-04 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (2 Å) Cite: Interactions of 2,6-substituted purines with purine nucleoside phosphorylase from Helicobacter pylori in solution and in the crystal, and the effects of these compounds on cell cultures of this bacterium. J Enzyme Inhib Med Chem, 37, 2022
7OOY	Purine nucleoside phosphorylase(DeoD-type) from H. pylori with 6-benzylthio-2-chloropurine Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-benzylthio-2-chloropurine, GLYCEROL, ... Authors: Narczyk, M, Stefanic, Z. Deposit date: 2021-05-28 Release date: 2022-05-04 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Interactions of 2,6-substituted purines with purine nucleoside phosphorylase from Helicobacter pylori in solution and in the crystal, and the effects of these compounds on cell cultures of this bacterium. J Enzyme Inhib Med Chem, 37, 2022
7ZXU	SARS-CoV-2 Omicron BA.4/5 RBD in complex with Beta-27 Fab and C1 nanobody Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-27 heavy chain, Beta-27 light chain, ... Authors: Huo, J, Zhou, D, Ren, J, Stuart, D.I. Deposit date: 2022-05-23 Release date: 2022-06-29 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.89 Å) Cite: Antibody escape of SARS-CoV-2 Omicron BA.4 and BA.5 from vaccine and BA.1 serum. Cell, 185, 2022
6Q0O	human antibody H2227 lineage 652 in complex with influenza hemagglutinin head domain of A/Solomon Islands/3/2006(H1N1) Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... Authors: McCarthy, K.R, Harrison, S.C. Deposit date: 2019-08-02 Release date: 2019-12-18 Last modified: 2020-07-29 Method: X-RAY DIFFRACTION (3 Å) Cite: Affinity maturation in a human humoral response to influenza hemagglutinin. Proc.Natl.Acad.Sci.USA, 2019
6G9T	CRYSTAL STRUCTURE OF CMY-136 class C BETA-LACTAMASE Descriptor: Beta-lactamase, GLYCEROL, ISOPROPYL ALCOHOL, ... Authors: Zavala, A, Retailleau, P, Naas, T, Iorga, B. Deposit date: 2018-04-11 Release date: 2019-02-27 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Genetic, Biochemical, and Structural Characterization of CMY-136 beta-Lactamase, a Peculiar CMY-2 Variant. Acs Infect Dis., 5, 2019
6S6R	First crystal structure of parasitic PEX14 in complex with a fragment molecule 1H-indole-7-carboxylic acid Descriptor: 1~{H}-indole-7-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... Authors: Hassaan, E, Heine, A, Klebe, G. Deposit date: 2019-07-03 Release date: 2020-07-15 Last modified: 2024-05-15 Method: X-RAY DIFFRACTION (1.580009 Å) Cite: First crystal structure of parasitic PEX14 in complex with a fragment molecule 1H-indole-7-carboxylic acid To Be Published
6Q55	Crystal structure of Cryptosporidium hominis CPSF3 in complex with Compound 61 Descriptor: 3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-5-yl]propanoic acid, Cleavage and Polyadenylation Specificity Factor 3 (CPSF3), GLYCEROL, ... Authors: Palencia, A, Swale, C. Deposit date: 2018-12-07 Release date: 2019-11-20 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2 Å) Cite: Metal-captured inhibition of pre-mRNA processing activity by CPSF3 controls Cryptosporidium infection. Sci Transl Med, 11, 2019
4WD0	Crystal structure of HisAp form Arthrobacter aurescens Descriptor: 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... Authors: MICHALSKA, K, VERDUZCO-CASTRO, E.A, ENDRES, M, BARONA-GOMEZ, F, JOACHIMIAK, A, Midwest Center for Structural Genomics (MCSG) Deposit date: 2014-09-05 Release date: 2014-09-24 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Crystal structure of HisAp form Arthrobacter aurescens To Be Published
4XPI	Fe protein independent substrate reduction by nitrogenase variants altered in intramolecular electron transfer Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-HYDROXY-3-CARBOXY-ADIPIC ACID, CALCIUM ION, ... Authors: Danyal, K, Rasmusen, A.J, Keable, S.M, Shaw, S, Zadvornyy, O, Duval, S, Dean, D.R, Raugei, S, Peters, J.W, Seefeldt, L.C. Deposit date: 2015-01-17 Release date: 2015-10-14 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.97 Å) Cite: Fe protein-independent substrate reduction by nitrogenase MoFe protein variants. Biochemistry, 54, 2015
6ZFW	X-ray structure of the soluble N-terminal domain of T. cruzi PEX-14 Descriptor: ACETATE ION, BETA-MERCAPTOETHANOL, GLYCEROL, ... Authors: Softley, C.A, Ostertag, M.O, Sattler, M, Popowicz, G.P. Deposit date: 2020-06-18 Release date: 2020-12-09 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.58 Å) Cite: Deep learning model predicts water interaction sites on the surface of proteins using limited-resolution data. Chem.Commun.(Camb.), 56, 2020
1KFG	The X-ray Crystal Structure of Cel9G from Clostridium cellulolyticum complexed with a Thio-Oligosaccharide Inhibitor Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-thio-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-4-thio-beta-D-glucopyranose-(1-4)-1-thio-beta-D-glucopyranose, CALCIUM ION, ... Authors: Mandelman, D, Belaich, A, Belaich, J.-P, Driguez, H, Haser, R. Deposit date: 2001-11-20 Release date: 2003-07-15 Last modified: 2023-08-16 Method: X-RAY DIFFRACTION (1.9 Å) Cite: The X-ray crystal structure of the multidomain endoglucanase Cel9G from Clostridium cellulolyticum complexed with natural and synthetic cello-olligosaccharides J.Bacteriol., 185, 2003
4GA2	Structure of the N-terminal domain of Nup358 Descriptor: E3 SUMO-PROTEIN LIGASE RANBP2 Authors: Kassube, S.A, Lin, D.H, Stuwe, T, Hoelz, A. Deposit date: 2012-07-24 Release date: 2012-09-26 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (0.95 Å) Cite: Crystal structure of the N-terminal domain of Nup358/RanBP2. J.Mol.Biol., 423, 2012
4GA1	Structure of the N-terminal domain of Nup358 Descriptor: E3 SUMO-PROTEIN LIGASE RANBP2 Authors: Hoelz, A, Kassube, S.A, Lin, D.H, Stuwe, T. Deposit date: 2012-07-24 Release date: 2012-09-26 Last modified: 2013-01-02 Method: X-RAY DIFFRACTION (1.15 Å) Cite: Crystal structure of the N-terminal domain of Nup358/RanBP2. J.Mol.Biol., 423, 2012
6QGU	Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1361 Descriptor: 5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one, FORMIC ACID, GLYCEROL, ... Authors: Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. Deposit date: 2019-01-13 Release date: 2020-02-05 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.77 Å) Cite: Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1361 To be published
6QGP	Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-0769 Descriptor: 1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... Authors: Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. Deposit date: 2019-01-12 Release date: 2020-02-05 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.942 Å) Cite: Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-0769 To be published
4QGE	phosphodiesterase-9A in complex with inhibitor WYQ-C36D Descriptor: MAGNESIUM ION, N~2~-(1-cyclopentyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-N-(4-methoxyphenyl)-D-alaninamide, Phosphodiesterase 9A, ... Authors: Shao, Y.-X, Huang, M, Cui, W, Ke, H. Deposit date: 2014-05-22 Release date: 2014-12-10 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2 Å) Cite: Discovery of a Phosphodiesterase 9A Inhibitor as a Potential Hypoglycemic Agent. J.Med.Chem., 57, 2014
5AQP	Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, DIMETHYL SULFOXIDE, ... Authors: Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. Deposit date: 2015-09-22 Release date: 2016-10-05 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.08 Å) Cite: A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms. Sci Rep, 6, 2016
6V9N	Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods Descriptor: 4-phenoxybenzene-1-sulfonamide, FORMIC ACID, GLYCEROL, ... Authors: Phan, J, Fesik, S.W. Deposit date: 2019-12-13 Release date: 2020-08-26 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.648 Å) Cite: Discovery of Sulfonamide-Derived Agonists of SOS1-Mediated Nucleotide Exchange on RAS Using Fragment-Based Methods. J.Med.Chem., 63, 2020
6UX6	Cruzain covalently bound by a vinylsulfone compound Descriptor: Cruzipain, GLYCEROL, Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide Authors: Zhai, X, Tang, S, Chenna, B.C, Meek, T.D, Sacchettini, J.C. Deposit date: 2019-11-06 Release date: 2020-11-25 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.94 Å) Cite: Cruzain covalently bound by a vinylsulfone compound To Be Published
6V94	Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods Descriptor: 1-[(4-fluorophenyl)methyl]-2-methyl-4-nitro-1H-imidazole, FORMIC ACID, GLYCEROL, ... Authors: Phan, J, Fesik, S.W. Deposit date: 2019-12-13 Release date: 2020-08-26 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Discovery of Sulfonamide-Derived Agonists of SOS1-Mediated Nucleotide Exchange on RAS Using Fragment-Based Methods. J.Med.Chem., 63, 2020
6V9J	Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods Descriptor: 3-(2-aminoethyl)-4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide, FORMIC ACID, GLYCEROL, ... Authors: Phan, J, Fesik, S.W. Deposit date: 2019-12-13 Release date: 2020-08-26 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.76 Å) Cite: Discovery of Sulfonamide-Derived Agonists of SOS1-Mediated Nucleotide Exchange on RAS Using Fragment-Based Methods. J.Med.Chem., 63, 2020
6V9M	Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods Descriptor: 4-fluoro-2-methyl-N-propylbenzene-1-sulfonamide, FORMIC ACID, GLYCEROL, ... Authors: Phan, J, Fesik, S.W. Deposit date: 2019-12-13 Release date: 2020-08-26 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.648 Å) Cite: Discovery of Sulfonamide-Derived Agonists of SOS1-Mediated Nucleotide Exchange on RAS Using Fragment-Based Methods. J.Med.Chem., 63, 2020
6V9F	Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods Descriptor: 1-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-amine, FORMIC ACID, GLYCEROL, ... Authors: Phan, J, Fesik, S.W. Deposit date: 2019-12-13 Release date: 2020-08-26 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.849 Å) Cite: Discovery of Sulfonamide-Derived Agonists of SOS1-Mediated Nucleotide Exchange on RAS Using Fragment-Based Methods. J.Med.Chem., 63, 2020
6V9L	Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods Descriptor: 4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide, ACETATE ION, FORMIC ACID, ... Authors: Phan, J, Fesik, S.W. Deposit date: 2019-12-13 Release date: 2020-08-26 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.698 Å) Cite: Discovery of Sulfonamide-Derived Agonists of SOS1-Mediated Nucleotide Exchange on RAS Using Fragment-Based Methods. J.Med.Chem., 63, 2020
5W2P	Crystal structure of Mycobacterium tuberculosis KasA in complex with 6U5 Descriptor: 3,3',3''-phosphanetriyltripropanoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 1, GLYCEROL, ... Authors: Capodagli, G.C, Neiditch, M.B. Deposit date: 2017-06-06 Release date: 2018-12-05 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2 Å) Cite: Synergistic Lethality of a Binary Inhibitor of Mycobacterium tuberculosis KasA. MBio, 9, 2018

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