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6Q7W	Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound 20 Descriptor: GLYCEROL, Transcriptional regulator MvfR, ~{N}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-diamine Authors: Witzgall, F, Blankenfeldt, W. Deposit date: 2018-12-13 Release date: 2019-11-20 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.82 Å) Cite: Flexible Fragment Growing Boosts Potency of Quorum-Sensing Inhibitors against Pseudomonas aeruginosa Virulence. Chemmedchem, 15, 2020
6Q7V	Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound 11 Descriptor: Transcriptional regulator MvfR, ~{N}4-[(4-fluorophenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine Authors: Witzgall, F, Blankenfeldt, W. Deposit date: 2018-12-13 Release date: 2019-11-20 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.56 Å) Cite: Flexible Fragment Growing Boosts Potency of Quorum-Sensing Inhibitors against Pseudomonas aeruginosa Virulence. Chemmedchem, 15, 2020
5CSX	CRYSTAL STRUCTURE OF B-RAF IN COMPLEX WITH BI 882370 Descriptor: N-(3-{5-[(1-ethylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide, Serine/threonine-protein kinase B-raf, alpha-D-glucopyranose Authors: Bader, G, Stadtmuller, H, Steurer, S. Deposit date: 2015-07-23 Release date: 2016-03-09 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.51 Å) Cite: A Novel RAF Kinase Inhibitor with DFG-Out-Binding Mode: High Efficacy in BRAF-Mutant Tumor Xenograft Models in the Absence of Normal Tissue Hyperproliferation. Mol.Cancer Ther., 15, 2016
6E1F	Crystal structure of the SWIRM domain of human histone lysine-specific demethylase LSD1 Descriptor: Lysine-specific histone demethylase 1A, SULFATE ION Authors: Luka, Z, Pakhomova, S, Reiter, N.J. Deposit date: 2018-07-09 Release date: 2019-07-10 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.16 Å) Cite: Transient and highly ordered structural domains exist within the N-terminus of LSD1 and differentially interact with mononucleosomes To be Published
4QJ8	Crystal structure of inactive HIV-1 protease variant (I50V/A71V) in complex with p1-p6 substrate variant (P453L) Descriptor: GLYCEROL, PHOSPHATE ION, Protease, ... Authors: Lin, K.H, Schiffer, C.A. Deposit date: 2014-06-03 Release date: 2014-10-29 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2 Å) Cite: Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease. Proc.Natl.Acad.Sci.USA, 111, 2014
4QJ2	Crystal structure of inactive HIV-1 protease variant (I50V/A71V) in complex with WT p1-p6 substrate Descriptor: GLYCEROL, PHOSPHATE ION, Protease, ... Authors: Lin, K.H, Schiffer, C.A. Deposit date: 2014-06-03 Release date: 2014-10-29 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.13 Å) Cite: Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease. Proc.Natl.Acad.Sci.USA, 111, 2014
4QJA	Crystal structure of inactive HIV-1 protease in complex with p1-p6 substrate variant (P453L) Descriptor: Protease, SULFATE ION, p1-p6 peptide Authors: Lin, K.H, Schiffer, C.A. Deposit date: 2014-06-03 Release date: 2014-10-29 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.54 Å) Cite: Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease. Proc.Natl.Acad.Sci.USA, 111, 2014
4QJ7	Crystal structure of inactive HIV-1 protease variant (I50V/A71V) in complex with p1-p6 substrate variant (R452S) Descriptor: PHOSPHATE ION, Protease, SULFATE ION, ... Authors: Lin, K.H, Schiffer, C.A. Deposit date: 2014-06-03 Release date: 2014-10-29 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.67 Å) Cite: Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease. Proc.Natl.Acad.Sci.USA, 111, 2014
4QJ9	Crystal structure of inactive HIV-1 protease in complex with p1-p6 substrate variant (R452S) Descriptor: GLYCEROL, PHOSPHATE ION, Protease, ... Authors: Lin, K.H, Schiffer, C.A. Deposit date: 2014-06-03 Release date: 2014-10-29 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.83 Å) Cite: Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease. Proc.Natl.Acad.Sci.USA, 111, 2014
4QJ6	Crystal structure of inactive HIV-1 protease variant (I50V/A71V) in complex with p1-p6 substrate variant (L449F) Descriptor: Protease, SULFATE ION, p1-p6 peptide Authors: Lin, K.H, Schiffer, C.A. Deposit date: 2014-06-03 Release date: 2014-10-29 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease. Proc.Natl.Acad.Sci.USA, 111, 2014
8TBP	HLA-DRB1*15:01 in complex with smith antigen Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, HLA class II histocompatibility antigen, DR alpha chain, ... Authors: Ting, Y.T, Broury, A, Ooi, J. Deposit date: 2023-06-29 Release date: 2024-02-21 Method: X-RAY DIFFRACTION (3.12621117 Å) Cite: Smith-specific regulatory T cells halt the progression of lupus nephritis. Nat Commun, 15, 2024
3CZ1	Dimeric crystal structure of a pheromone binding protein from Apis mellifera in complex with the n-butyl benzene sulfonamide at pH 7.0 Descriptor: CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ... Authors: Pesenti, M.E, Spinelli, S, Bezirard, V, Briand, L, Pernollet, J.C, Tegoni, M, Cambillau, C. Deposit date: 2008-04-27 Release date: 2009-04-28 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Queen bee pheromone binding protein pH-induced domain swapping favors pheromone release J.Mol.Biol., 390, 2009
1O2D	Crystal structure of Alcohol dehydrogenase, iron-containing (TM0920) from Thermotoga maritima at 1.30 A resolution Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Alcohol dehydrogenase, iron-containing, ... Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2003-02-27 Release date: 2003-06-10 Last modified: 2023-01-25 Method: X-RAY DIFFRACTION (1.3 Å) Cite: Crystal structure of an iron-containing 1,3-propanediol dehydrogenase (TM0920) from Thermotoga maritima at 1.3 A resolution Proteins, 54, 2004
1O4U	Crystal structure of a nicotinate nucleotide pyrophosphorylase (tm1645) from thermotoga maritima at 2.50 A resolution Descriptor: Type II quinolic acid phosphoribosyltransferase Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2003-07-09 Release date: 2003-07-22 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Crystal structure of a type II quinolic acid phosphoribosyltransferase (TM1645) from Thermotoga maritima at 2.50 A resolution Proteins, 55, 2004
1O1Y	Crystal structure of a glutamine amidotransferase (tm1158) from thermotoga maritima at 1.70 A resolution Descriptor: SULFATE ION, conserved hypothetical protein TM1158 Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2003-02-12 Release date: 2003-03-11 Last modified: 2023-01-25 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Crystal structure of a putative glutamine amido transferase (TM1158) from Thermotoga maritima at 1.7 A resolution. PROTEINS, 54, 2004
1O51	Crystal structure of a putative PII-like signaling protein (TM0021) from Thermotoga maritima at 2.50 A resolution Descriptor: ADENOSINE-5'-DIPHOSPHATE, Hypothetical protein TM0021, SULFATE ION Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2003-08-01 Release date: 2003-08-19 Last modified: 2023-01-25 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Crystal structure of a putative PII-like signaling protein (TM0021) from Thermotoga maritima at 2.5 A resolution Proteins, 54, 2004
5WA2	Crystal structure of Toxoplasma gondii SAG3 (SRS57) Descriptor: GLYCEROL, Surface antigen Authors: Parker, M.L, Boulanger, M.J. Deposit date: 2017-06-24 Release date: 2018-06-27 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.591 Å) Cite: A Toxoplasma lectin-specific activity for sulfated proteoglycans thought to promote infection competency is not dependent on TgSRS57 (TgSAG3) To be published
5V9L	KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... Authors: Westover, K, Lu, J. Deposit date: 2017-03-23 Release date: 2017-08-23 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.981 Å) Cite: Potent and Selective Covalent Quinazoline Inhibitors of KRAS G12C. Cell Chem Biol, 24, 2017
1O4V	Crystal structure of the catalytic subunit of a phosphoribosylaminoimidazole mutase (tm0446) from thermotoga maritima at 1.77 A resolution Descriptor: SULFATE ION, phosphoribosylaminoimidazole mutase PurE Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2003-07-11 Release date: 2003-07-22 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.77 Å) Cite: Crystal structure of a phosphoribosylaminoimidazole mutase PurE (TM0446) from Thermotoga maritima at 1.77 A resolution Proteins, 55, 2004
1O4S	Crystal structure of Aspartate aminotransferase (TM1255) from Thermotoga maritima at 1.90 A resolution Descriptor: Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2003-06-26 Release date: 2003-07-08 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Crystal structure of an aspartate aminotransferase (TM1255) from Thermotoga maritima at 1.90 A resolution Proteins, 55, 2004
1O4T	Crystal structure of a predicted oxalate decarboxylase (tm1287) from thermotoga maritima at 1.95 A resolution Descriptor: MANGANESE (II) ION, OXALATE ION, putative oxalate decarboxylase Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2003-07-03 Release date: 2003-07-15 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Crystal structure of a putative oxalate decarboxylase (TM1287) from Thermotoga maritima at 1.95 A resolution Proteins, 56, 2004
5V9O	KRAS G12C inhibitor Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... Authors: Westover, K, Lu, J. Deposit date: 2017-03-23 Release date: 2017-08-23 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.56 Å) Cite: Potent and Selective Covalent Quinazoline Inhibitors of KRAS G12C. Cell Chem Biol, 24, 2017
7E4R	Crystal structure of tubulin in complex with D-DM1-SMe Descriptor: (10E,12E)-86-chloro-14-hydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-12,6-dioxo-7-aza-1(6,4)-oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-dien-4-yl N-methyl-N-(3-(methylsulfinothioyl)propanoyl)-D-alaninate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... Authors: Wang, Y, Li, W. Deposit date: 2021-02-15 Release date: 2021-07-07 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.597 Å) Cite: C3 ester side chain plays a pivotal role in the antitumor activity of Maytansinoids. Biochem.Biophys.Res.Commun., 566, 2021
5TWG	human MOB1A bound to human MST1 phosphorylated T353 peptide Descriptor: MOB kinase activator 1A, T353 peptide, ZINC ION Authors: Xiong, S, Sicheri, F. Deposit date: 2016-11-13 Release date: 2017-04-12 Last modified: 2017-06-14 Method: X-RAY DIFFRACTION (2.3 Å) Cite: MOB1 Mediated Phospho-recognition in the Core Mammalian Hippo Pathway. Mol. Cell Proteomics, 16, 2017
7XAF	The crystal structure of TrkA kinase in complex with 4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo- tetradecaphan-2-yne-45-carboxamide Descriptor: 4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo-tetradecaphan-2-yne-45-carboxamide, High affinity nerve growth factor receptor Authors: Zhang, Z.M, Wang, Y.J. Deposit date: 2022-03-17 Release date: 2022-06-01 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (3.001182 Å) Cite: Discovery of the First Highly Selective and Broadly Effective Macrocycle-Based Type II TRK Inhibitors that Overcome Clinically Acquired Resistance. J.Med.Chem., 65, 2022

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