4EBW
 
 | | Structure of Focal Adhesion Kinase catalytic domain in complex with novel allosteric inhibitor | | Descriptor: | 1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide, Focal adhesion kinase 1 | | Authors: | Iwatani, M, Iwata, H, Okabe, A, Skene, R.J, Tomita, N, Hayashi, Y, Aramaki, Y, Hosfield, D.J, Hori, A, Baba, A, Miki, H. | | Deposit date: | 2012-03-25 | | Release date: | 2012-07-25 | | Last modified: | 2013-03-27 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery and characterization of novel allosteric FAK inhibitors.
Eur.J.Med.Chem., 61, 2013
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7DCZ
 | | Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4- fluorophenyl}-5-cyanopyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Koriyama, Y, Hori, A, Ito, H, Yonezawa, S, Baba, Y, Tanimoto, N, Ueno, T, Yamamoto, S, Yamamoto, T, Asada, N, Morimoto, K, Einaru, S, Sakai, K, Kanazu, T, Matsuda, A, Yamaguchi, Y, Oguma, T, Timmers, M, Tritsmans, L, Kusakabe, K.I, Kato, A, Sakaguchi, G. | | Deposit date: | 2020-10-27 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of Atabecestat (JNJ-54861911): A Thiazine-Based beta-Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor Advanced to the Phase 2b/3 EARLY Clinical Trial.
J.Med.Chem., 64, 2021
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3VPC
 | | ArgX from Sulfolobus tokodaii complexed with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Putative acetylornithine deacetylase | | Authors: | Tomita, T, Horie, A, Kuzuyama, T, Nishiyama, M. | | Deposit date: | 2012-02-29 | | Release date: | 2013-02-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Lysine and arginine biosyntheses mediated by a common carrier protein in Sulfolobus.
Nat.Chem.Biol., 9, 2013
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3VID
 | | Crystal structure of human VEGFR2 kinase domain with Compound A. | | Descriptor: | 4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,2-b]indole, Vascular endothelial growth factor receptor 2 | | Authors: | Iwata, H, Oki, H, Okada, K, Takagi, T, Tawada, M, Miyazaki, Y, Imamura, S, Hori, A, Hixon, M.S, Kimura, H, Miki, H. | | Deposit date: | 2011-09-29 | | Release date: | 2012-08-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A Back-to-Front Fragment-Based Drug Design Search Strategy Targeting the DFG-Out Pocket of Protein Tyrosine Kinases.
ACS MED.CHEM.LETT., 3, 2012
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3VW8
 | | Crystal structure of human c-Met kinase domain with its inhibitor | | Descriptor: | CHLORIDE ION, Hepatocyte growth factor receptor, N-({4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}carbamothioyl)-2-phenylacetamide | | Authors: | Matsumoto, S, Miyamoto, N, Hirayama, T, Oki, H, Okada, K, Tawada, M, Iwata, H, Miki, H, Nakamura, K, Hori, A, Imamura, S. | | Deposit date: | 2012-08-08 | | Release date: | 2013-08-14 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based design, synthesis, and evaluation of imidazo[1,2-b]pyridazine and imidazo[1,2-a]pyridine derivatives as novel dual c-Met and VEGFR2 kinase inhibitors.
Bioorg.Med.Chem., 21, 2013
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3VHK
 | | Crystal structure of the VEGFR2 kinase domain in complex with a back pocket binder | | Descriptor: | 1,2-ETHANEDIOL, Vascular endothelial growth factor receptor 2, {3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl}methanol | | Authors: | Iwata, H, Oki, H, Okada, K, Takagi, T, Tawada, M, Miyazaki, Y, Imamura, S, Hori, A, Hixon, M.S, Kimura, H, Miki, H. | | Deposit date: | 2011-08-25 | | Release date: | 2012-09-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | A Back-to-Front Fragment-Based Drug Design Search Strategy Targeting the DFG-Out Pocket of Protein Tyrosine Kinases.
ACS MED.CHEM.LETT., 3, 2012
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3VHE
 | | Crystal structure of human VEGFR2 kinase domain with a novel pyrrolopyrimidine inhibitor. | | Descriptor: | 1-{2-fluoro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[3-(trifluoromethyl)phenyl]urea, Vascular endothelial growth factor receptor 2 | | Authors: | Oguro, Y, Miyamoto, N, Okada, K, Takagi, T, Iwata, H, Awazu, Y, Miki, H, Hori, A, Kamiyama, K, Imanura, S. | | Deposit date: | 2011-08-24 | | Release date: | 2011-11-02 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Design, synthesis, and evaluation of 5-methyl-4-phenoxy-5H-pyrrolo[3,2-d]pyrimidine derivatives: novel VEGFR2 kinase inhibitors binding to inactive kinase conformation.
Bioorg.Med.Chem., 18, 2010
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4EBV
 | | Structure of Focal Adhesion Kinase catalytic domain in complex with novel allosteric inhibitor | | Descriptor: | 8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide, Focal adhesion kinase 1, ISOPROPYL ALCOHOL | | Authors: | Skene, R.J, Hosfield, D.J. | | Deposit date: | 2012-03-25 | | Release date: | 2012-08-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovery and characterization of novel allosteric FAK inhibitors.
Eur.J.Med.Chem., 61, 2013
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4I4E
 | | Structure of Focal Adhesion Kinase catalytic domain in complex with hinge binding pyrazolobenzothiazine compound. | | Descriptor: | Focal adhesion kinase 1, [4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-dioxido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)phenyl]methanone | | Authors: | Skene, R.J, Hosfield, D.J. | | Deposit date: | 2012-11-27 | | Release date: | 2013-03-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-based discovery of cellular-active allosteric inhibitors of FAK.
Bioorg.Med.Chem.Lett., 23, 2013
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4I4F
 | | Structure of Focal Adhesion Kinase catalytic domain in complex with an allosteric binding pyrazolobenzothiazine compound. | | Descriptor: | Focal adhesion kinase 1, ISOPROPYL ALCOHOL, N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide | | Authors: | Skene, R.J, Hosfield, D.J. | | Deposit date: | 2012-11-27 | | Release date: | 2013-02-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure-based discovery of cellular-active allosteric inhibitors of FAK.
Bioorg.Med.Chem.Lett., 23, 2013
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5UAB
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5UAD
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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
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5AYG
 | | Crystal Structure of the Human ROR gamma Ligand Binding Domain With 3g | | Descriptor: | 3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide, Nuclear receptor ROR-gamma | | Authors: | Noguchi, M, Doi, S, Nomura, A, Kikuwaka, M, Murase, K, Hirata, K, Kamada, M, Adachi, T. | | Deposit date: | 2015-08-20 | | Release date: | 2016-03-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | SAR Exploration Guided by LE and Fsp(3): Discovery of a Selective and Orally Efficacious ROR gamma Inhibitor
Acs Med.Chem.Lett., 7, 2016
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7C3N
 | | Crystal structure of JAK3 in complex with Delgocitinib | | Descriptor: | 3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile, Tyrosine-protein kinase JAK3 | | Authors: | Doi, S, Otira, T, Kikuwaka, M, Nomura, A, Noji, S, Adachi, T. | | Deposit date: | 2020-05-13 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of a Janus Kinase Inhibitor Bearing a Highly Three-Dimensional Spiro Scaffold: JTE-052 (Delgocitinib) as a New Dermatological Agent to Treat Inflammatory Skin Disorders.
J.Med.Chem., 63, 2020
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5X6S
 | | Acetyl xylan esterase from Aspergillus awamori | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylxylan esterase A, ... | | Authors: | Komiya, D, Koseki, T, Fushinobu, S. | | Deposit date: | 2017-02-23 | | Release date: | 2017-08-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure and Substrate Specificity Modification of Acetyl Xylan Esterase from Aspergillus luchuensis
Appl. Environ. Microbiol., 83, 2017
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3WMT
 | | Crystal structure of feruloyl esterase B from Aspergillus oryzae | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Probable feruloyl esterase B-1 | | Authors: | Suzuki, K, Ishida, T, Igarashi, K, Koseki, T, Fushinobu, S. | | Deposit date: | 2013-11-25 | | Release date: | 2014-08-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of a feruloyl esterase belonging to the tannase family: a disulfide bond near a catalytic triad.
Proteins, 82, 2014
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3VOO
 | | Cytochrome P450SP alpha (CYP152B1) mutant A245E | | Descriptor: | Fatty acid alpha-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Fujishiro, T, Shoji, O, Sugimoto, H, Shiro, Y, Watanabe, Y. | | Deposit date: | 2012-01-31 | | Release date: | 2013-02-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | A substrate-binding-state mimic of H2O2-dependent cytochrome P450 produced by one-point mutagenesis and peroxygenation of non-native substrates
Catalysis Science And Technology, 6, 2016
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3VNO
 | | Cytochrome P450SP alpha (CYP152B1) mutant R241E | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Fatty acid alpha-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Fujishiro, T, Shoji, O, Sugimoto, H, Shiro, Y, Watanabe, Y. | | Deposit date: | 2012-01-17 | | Release date: | 2013-02-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | A substrate-binding-state mimic of H2O2-dependent cytochrome P450 produced by one-point mutagenesis and peroxygenation of non-native substrates
Catalysis Science And Technology, 6, 2016
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3VPB
 | | ArgX from Sulfolobus tokodaii complexed with LysW/Glu/ADP/Mg/Zn/Sulfate | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Alpha-aminoadipate carrier protein lysW, GLUTAMIC ACID, ... | | Authors: | Tomita, T, Ouchi, T, Kuzuyama, T, Nishiyama, M. | | Deposit date: | 2012-02-29 | | Release date: | 2013-02-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Lysine and arginine biosyntheses mediated by a common carrier protein in Sulfolobus
Nat.Chem.Biol., 9, 2013
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3VPD
 | | LysX from Thermus thermophilus complexed with AMP-PNP | | Descriptor: | CITRIC ACID, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Ribosomal protein S6 modification protein, ... | | Authors: | Tomita, T, Ouchi, T, Kuzuyama, T, Nishiyama, M. | | Deposit date: | 2012-02-29 | | Release date: | 2013-02-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Lysine and arginine biosyntheses mediated by a common carrier protein in Sulfolobus.
Nat.Chem.Biol., 9, 2013
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3VTJ
 | | Cytochrome P450SP alpha (CYP152B1) mutant A245H | | Descriptor: | Fatty acid alpha-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Fujishiro, T, Shoji, O, Sugimoto, H, Shiro, Y, Watanabe, Y. | | Deposit date: | 2012-05-30 | | Release date: | 2013-06-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | A substrate-binding-state mimic of H2O2-dependent cytochrome P450 produced by one-point mutagenesis and peroxygenation of non-native substrates
Catalysis Science And Technology, 6, 2016
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3VO3
 | | Crystal Structure of the Kinase domain of Human VEGFR2 with imidazo[1,2-b]pyridazine derivative | | Descriptor: | 1,2-ETHANEDIOL, N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide, Vascular endothelial growth factor receptor 2 | | Authors: | Oki, H, Okada, K. | | Deposit date: | 2012-01-19 | | Release date: | 2013-03-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of N-[5-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-2-methylphenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide (TAK-593), a highly potent VEGFR2 kinase inhibitor
Bioorg.Med.Chem., 21, 2013
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2D9Q
 | | Crystal Structure of the Human GCSF-Receptor Signaling Complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CSF3, Granulocyte colony-stimulating factor receptor | | Authors: | Tamada, T, Kuroki, R. | | Deposit date: | 2005-12-12 | | Release date: | 2006-02-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Homodimeric cross-over structure of the human granulocyte colony-stimulating factor (GCSF) receptor signaling complex
Proc.Natl.Acad.Sci.Usa, 103, 2006
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