3G76
 
 | | Crystal structure of XIAP-BIR3 in complex with a bivalent compound | | Descriptor: | 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole], Baculoviral IAP repeat-containing protein 4, ZINC ION | | Authors: | Cossu, F, Milani, M, Mastrangelo, E, Bolognesi, M. | | Deposit date: | 2009-02-09 | | Release date: | 2009-05-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis for bivalent smac-mimetics recognition in the IAP protein family
J.Mol.Biol., 392, 2009
|
|
6HVF
 | | Kinase domain of cSrc in complex with compound 29B | | Descriptor: | 1,2-ETHANEDIOL, Proto-oncogene tyrosine-protein kinase Src, ~{N}-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxidanylidene-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide | | Authors: | Keul, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2018-10-10 | | Release date: | 2019-10-23 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S.
Chem Sci, 10, 2019
|
|
3GCP
 | | Human P38 MAP Kinase in Complex with SB203580 | | Descriptor: | 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Rauh, D. | | Deposit date: | 2009-02-22 | | Release date: | 2009-06-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Development of a fluorescent-tagged kinase assay system for the detection and characterization of allosteric kinase inhibitors.
J.Am.Chem.Soc., 131, 2009
|
|
3G5D
 | | Kinase domain of cSrc in complex with Dasatinib | | Descriptor: | GLYCEROL, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Grutter, C, Kluter, S, Rauh, D. | | Deposit date: | 2009-02-05 | | Release date: | 2009-06-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc
J.Med.Chem., 52, 2009
|
|
8Q0U
 | | Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity | | Descriptor: | Polyketide synthase Pks13, SULFATE ION, ~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide | | Authors: | Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B. | | Deposit date: | 2023-07-29 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
J.Med.Chem., 66, 2023
|
|
3GCV
 | | Human P38 MAP Kinase in Complex with RL62 | | Descriptor: | 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | | Deposit date: | 2009-02-22 | | Release date: | 2009-06-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of a fluorescent-tagged kinase assay system for the detection and characterization of allosteric kinase inhibitors.
J.Am.Chem.Soc., 131, 2009
|
|
6JX7
 | | Cryo-EM structure of spike protein of feline infectious peritonitis virus strain UU4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Feline Infectious Peritonitis Virus Spike Protein, ... | | Authors: | Hsu, S.T.D, Yang, T.J, Ko, T.P, Draczkowski, P. | | Deposit date: | 2019-04-22 | | Release date: | 2020-01-15 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.31 Å) | | Cite: | Cryo-EM analysis of a feline coronavirus spike protein reveals a unique structure and camouflaging glycans.
Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
8Q0T
 | | Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity | | Descriptor: | 3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide, Polyketide synthase Pks13 | | Authors: | Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B. | | Deposit date: | 2023-07-29 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
J.Med.Chem., 66, 2023
|
|
4AFH
 | | Capitella teleta AChBP in complex with lobeline | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACHBP, Alpha-Lobeline, ... | | Authors: | Brams, M, Ulens, C, Spurny, R. | | Deposit date: | 2012-01-19 | | Release date: | 2012-05-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Molecular Actions of Smoking Cessation Drugs at Alpha4Beta2 Nicotinic Receptors Defined in Crystal Structures of a Homologous Binding Protein.
Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
8Q17
 | | Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity | | Descriptor: | (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol, GLYCEROL, Polyketide synthase Pks13, ... | | Authors: | Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B. | | Deposit date: | 2023-07-30 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
J.Med.Chem., 66, 2023
|
|
6K9M
 | | Human LXR-beta in complex with an agonist | | Descriptor: | Oxysterols receptor LXR-beta, ~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-propan-2-yl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate | | Authors: | Zhang, Z, Zhou, H. | | Deposit date: | 2019-06-16 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of novel liver X receptor inverse agonists as lipogenesis inhibitors.
Eur.J.Med.Chem., 206, 2020
|
|
4AMJ
 | | Turkey beta1 adrenergic receptor with stabilising mutations and bound biased agonist carvedilol | | Descriptor: | (2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL, BETA-1 ADRENERGIC RECEPTOR, HEGA-10, ... | | Authors: | Warne, T, Edwards, P.C, Leslie, A.G, Tate, C.G. | | Deposit date: | 2012-03-12 | | Release date: | 2012-05-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of a Stabilized Beta1-Adrenoceptor Bound to the Biased Agonists Bucindolol and Carvedilol
Structure, 20, 2012
|
|
6KGH
 | | Crystal structure of Penicillin binding protein 3 (PBP3) from Mycobacterium tuerculosis (apo-form) | | Descriptor: | COBALT (II) ION, Penicillin-binding protein PbpB, SODIUM ION | | Authors: | Lu, Z.K, Zhang, A.L, Liu, X, Guddat, L, Yang, H.T, Rao, Z.H. | | Deposit date: | 2019-07-11 | | Release date: | 2020-03-11 | | Method: | X-RAY DIFFRACTION (2.108 Å) | | Cite: | Structures ofMycobacterium tuberculosisPenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation.
Mol.Pharmacol., 97, 2020
|
|
6TCU
 | | Glycogen synthase kinase-3 beta (GSK3b) in complex with ligand 1 | | Descriptor: | 5-[2,3-bis(fluoranyl)phenyl]-~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1~{H}-indazole-3-carboxamide, ACETATE ION, Glycogen synthase kinase-3 beta | | Authors: | Lammens, A, Krapp, S, Buonfiglio, R, Ombrato, R. | | Deposit date: | 2019-11-06 | | Release date: | 2020-09-16 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Optimization of Indazole-Based GSK-3 Inhibitors with Mitigated hERG Issue andIn VivoActivity in a Mood Disorder Model.
Acs Med.Chem.Lett., 11, 2020
|
|
4A8B
 | | Symmetrized cryo-EM reconstruction of E. coli DegQ 12-mer in complex with lysozymes | | Descriptor: | LYSOZYME C, PERIPLASMIC PH-DEPENDENT SERINE ENDOPROTEASE DEGQ | | Authors: | Malet, H, Canellas, F, Sawa, J, Yan, J, Thalassinos, K, Ehrmann, M, Clausen, T, Saibil, H.R. | | Deposit date: | 2011-11-20 | | Release date: | 2012-01-11 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (13 Å) | | Cite: | Newly Folded Substrates Inside the Molecular Cage of the Htra Chaperone Degq
Nat.Struct.Mol.Biol., 19, 2012
|
|
4AM2
 | | Bacterioferritin from Blastochloris viridis | | Descriptor: | BACTERIOFERRITIN, FE (III) ION, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Wahlgren, W.Y, Omran, H, von Stetten, D, Royant, A, van der Post, S, Katona, G. | | Deposit date: | 2012-03-07 | | Release date: | 2012-10-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Characterization of Bacterioferritin from Blastochloris Viridis.
Plos One, 7, 2012
|
|
4AN1
 | | PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND INHIBITOR IC-4 | | Descriptor: | (2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidine-1-carboxamide, GLYCEROL, PROLYL ENDOPEPTIDASE | | Authors: | Kaszuba, K, Rog, T, Danne, R, Canning, P, Fulop, V, Juhasz, T, Szeltner, Z, St-Pierre, J.F, Garcia-Horsman, A, Mannisto, P.T, Karttunen, M, Hokkanen, J, Bunker, A. | | Deposit date: | 2012-03-14 | | Release date: | 2012-05-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular Dynamics, Crystallography and Mutagenesis Studies on the Substrate Gating Mechanism of Prolyl Oligopeptidase.
Biochimie, 94, 2012
|
|
4AM4
 | | Bacterioferritin from Blastochloris viridis | | Descriptor: | BACTERIOFERRITIN, FE (III) ION, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Wahlgren, W.Y, Omran, H, von Stetten, D, Royant, A, van der Post, S, Katona, G. | | Deposit date: | 2012-03-07 | | Release date: | 2012-10-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Structural Characterization of Bacterioferritin from Blastochloris Viridis.
Plos One, 7, 2012
|
|
4AN0
 | | PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND INHIBITOR IC-3 | | Descriptor: | (2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile, GLYCEROL, PROLYL ENDOPEPTIDASE | | Authors: | Kaszuba, K, Rog, T, Danne, R, Canning, P, Fulop, V, Juhasz, T, Szeltner, Z, St-Pierre, J.F, Garcia-Horsman, A, Mannisto, P.T, Karttunen, M, Hokkanen, J, Bunker, A. | | Deposit date: | 2012-03-14 | | Release date: | 2012-05-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Molecular dynamics, crystallography and mutagenesis studies on the substrate gating mechanism of prolyl oligopeptidase.
Biochimie, 94, 2012
|
|
4AMY
 | | PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND INHIBITOR IC-1 | | Descriptor: | 1-[(2R,5S)-2-tert-butyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one, GLYCEROL, PROLYL ENDOPEPTIDASE | | Authors: | Kaszuba, K, Rog, T, Danne, R, Canning, P, Fulop, V, Juhasz, T, Szeltner, Z, St-Pierre, J.F, Garcia-Horsman, A, Mannisto, P.T, Karttunen, M, Hokkanen, J, Bunker, A. | | Deposit date: | 2012-03-14 | | Release date: | 2012-05-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular Dynamics, Crystallography and Mutagenesis Studies on the Substrate Gating Mechanism of Prolyl Oligopeptidase.
Biochimie, 94, 2012
|
|
3FZT
 | | Crystal structure of PYK2 complexed with PF-4618433 | | Descriptor: | 1-[5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol-5-yl}urea, Protein tyrosine kinase 2 beta | | Authors: | Han, S. | | Deposit date: | 2009-01-26 | | Release date: | 2009-03-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design.
J.Biol.Chem., 284, 2009
|
|
4AM5
 | | Bacterioferritin from Blastochloris viridis | | Descriptor: | BACTERIOFERRITIN, FE (III) ION, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Wahlgren, W.Y, Omran, H, von Stetten, D, Royant, A, van der Post, S, Katona, G. | | Deposit date: | 2012-03-07 | | Release date: | 2012-10-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural Characterization of Bacterioferritin from Blastochloris Viridis.
Plos One, 7, 2012
|
|
4AMZ
 | | PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND INHIBITOR IC-2 | | Descriptor: | (5R)-N-benzyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)cyclopent-1-ene-1-carboxamide, GLYCEROL, PROLYL ENDOPEPTIDASE | | Authors: | Kaszuba, K, Rog, T, Danne, R, Canning, P, Fulop, V, Juhasz, T, Szeltner, Z, St-Pierre, J.F, Garcia-Horsman, A, Mannisto, P.T, Karttunen, M, Hokkanen, J, Bunker, A. | | Deposit date: | 2012-03-14 | | Release date: | 2012-05-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular Dynamics, Crystallography and Mutagenesis Studies on the Substrate Gating Mechanism of Prolyl Oligopeptidase.
Biochimie, 94, 2012
|
|
3FYH
 | | Recombinase in complex with ADP and metatungstate | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA repair and recombination protein radA, MAGNESIUM ION, ... | | Authors: | Li, Y, He, Y, Luo, Y. | | Deposit date: | 2009-01-22 | | Release date: | 2009-09-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of an archaeal Rad51 homologue in complex with a metatungstate inhibitor.
Biochemistry, 48, 2009
|
|
6UBW
 | | MET Tyrosine Kinase Inhibition Enhances the Antitumor Efficacy of an HGF Antibody | | Descriptor: | CHLORIDE ION, Hepatocyte growth factor receptor, N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide | | Authors: | Hoffman, I.D, Lawson, J.D. | | Deposit date: | 2019-09-13 | | Release date: | 2020-02-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | MET Tyrosine Kinase Inhibition Enhances the Antitumor Efficacy of an HGF Antibody.
Mol.Cancer Ther., 16, 2017
|
|
