5TTS
 
 | | Jak3 with covalent inhibitor 4 | | Descriptor: | 1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2016-11-04 | | Release date: | 2017-02-22 | | Last modified: | 2017-03-22 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans.
J. Med. Chem., 60, 2017
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5TTU
 | | Jak3 with covalent inhibitor 7 | | Descriptor: | 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one, SULFATE ION, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2016-11-04 | | Release date: | 2017-02-22 | | Last modified: | 2017-03-22 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans.
J. Med. Chem., 60, 2017
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6HGO
 | | Crystal Structure of human IL-17F | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-17F, ... | | Authors: | Rondeau, J.M, Goepfert, A. | | Deposit date: | 2018-08-23 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Analysis Reveals that the Cytokine IL-17F Forms a Homodimeric Complex with Receptor IL-17RC to Drive IL-17RA-Independent Signaling.
Immunity, 52, 2020
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5TTV
 | | Jak3 with covalent inhibitor 6 | | Descriptor: | N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2016-11-04 | | Release date: | 2017-02-22 | | Last modified: | 2017-03-22 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans.
J. Med. Chem., 60, 2017
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2BEH
 | | Crystal structure of antithrombin variant S137A/V317C/T401C with plasma latent antithrombin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antithrombin-III, ... | | Authors: | Johnson, D.J, Luis, S.A, Huntington, J.A. | | Deposit date: | 2005-10-24 | | Release date: | 2005-11-01 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of monomeric native antithrombin reveals a novel reactive center loop conformation.
J.Biol.Chem., 281, 2006
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5CNK
 | | mglur3 with glutamate | | Descriptor: | GLUTAMIC ACID, IODIDE ION, Metabotropic glutamate receptor 3 | | Authors: | Monn, J.A, Clawson, D.K. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-09 | | Last modified: | 2023-02-15 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
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5CNJ
 | | mGlur2 with glutamate analog | | Descriptor: | (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Metabotropic glutamate receptor 2 | | Authors: | Monn, J.A, Clawson, D.K. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
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5CNI
 | | mGlu2 with Glutamate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLUTAMIC ACID, ... | | Authors: | Clawson, D.K, Atwell, S, Monn, J.A. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-09 | | Last modified: | 2023-02-15 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
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5JFW
 | | Crystal structure of TrkA in complex with PF-05247452 | | Descriptor: | 2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide, High affinity nerve growth factor receptor | | Authors: | Jayasankar, J, Kurumbail, R, Skerratt, S, Brown, D. | | Deposit date: | 2016-04-19 | | Release date: | 2017-03-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.
J. Med. Chem., 59, 2016
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5JFS
 | | Crystal structure of TrkA in complex with PF-00593174 | | Descriptor: | High affinity nerve growth factor receptor, N-{4-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-2-yl}-N'-(2,4-difluorophenyl)urea | | Authors: | Jayasankar, J, Brown, D, Skerratt, S, Kurumbail, R. | | Deposit date: | 2016-04-19 | | Release date: | 2017-03-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.
J. Med. Chem., 59, 2016
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5JFV
 | | Crystal structure of TrkA in complex with PF-05206283 | | Descriptor: | High affinity nerve growth factor receptor, N-{5-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(4-chlorophenyl)acetamide | | Authors: | Jayasankar, J, Kurumbail, R, Brown, D, Skerratt, S. | | Deposit date: | 2016-04-19 | | Release date: | 2017-03-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.
J. Med. Chem., 59, 2016
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5CNM
 | | mGluR3 complexed with glutamate analog | | Descriptor: | (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Monn, J.A, Clawson, D.K, McKinzie, D. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-09 | | Last modified: | 2015-10-07 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
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6AXL
 | | Crystal structure of Fab317 complex | | Descriptor: | Fab317 heavy chain, Fab317 light chains, Peptide ACE-ASN-PRO-ASN-ALA-ASN-PRO-ASN-ALA-ASN-PRO-ASN-ALA-NH2 | | Authors: | Oyen, D, Wilson, I.A. | | Deposit date: | 2017-09-07 | | Release date: | 2017-11-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis for antibody recognition of the NANP repeats in Plasmodium falciparum circumsporozoite protein.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6AXK
 | | Crystal structure of Fab311 complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACE-ASN-PRO-ASN-ALA-ASN-PRO-ASN-ALA-ASN-PRO-ASN, Fab311 heavy chain, ... | | Authors: | Oyen, D, Wilson, I.A. | | Deposit date: | 2017-09-07 | | Release date: | 2017-11-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.103 Å) | | Cite: | Structural basis for antibody recognition of the NANP repeats in Plasmodium falciparum circumsporozoite protein.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5KQ5
 | | AMPK bound to allosteric activator | | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ... | | Authors: | Calabrese, M.F, Kurumbail, R.G. | | Deposit date: | 2016-07-05 | | Release date: | 2016-08-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.41 Å) | | Cite: | Discovery and Preclinical Characterization of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic Acid (PF-06409577), a Direct Activator of Adenosine Monophosphate-activated Protein Kinase (AMPK), for the Potential Treatment of Diabetic Nephropathy.
J.Med.Chem., 59, 2016
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5DH5
 | | PDE10 complexed with N-[(1-methylpyrazol-4-yl)methyl]-5-[[(1S,2S)-2-(2-pyridyl)cyclopropyl]methoxy]pyrazolo[1,5-a]pyrimidin-7-amine | | Descriptor: | MAGNESIUM ION, N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[(1S,2S)-2-(pyridin-2-yl)cyclopropyl]methoxy}pyrazolo[1,5-a]pyrimidin-7-amine, ZINC ION, ... | | Authors: | Yan, Y. | | Deposit date: | 2015-08-29 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of pyrazolopyrimidine phosphodiesterase 10A inhibitors for the treatment of schizophrenia.
Bioorg.Med.Chem.Lett., 26, 2016
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1P69
 | | STRUCTURAL BASIS FOR VARIATION IN ADENOVIRUS AFFINITY FOR THE CELLULAR RECEPTOR CAR (P417S MUTANT) | | Descriptor: | Coxsackievirus and adenovirus receptor, Fiber protein | | Authors: | Howitt, J, Bewley, M.C, Graziano, V, Flanagan, J.M, Freimuth, P. | | Deposit date: | 2003-04-29 | | Release date: | 2004-05-11 | | Last modified: | 2018-08-22 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural basis for variation in adenovirus affinity for the cellular coxsackievirus and adenovirus receptor.
J.Biol.Chem., 278, 2003
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5T1T
 | | Irak4 kinase - compound 1 co-structure | | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine | | Authors: | Fischmann, T.O. | | Deposit date: | 2016-08-22 | | Release date: | 2017-05-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Identification of quinazoline based inhibitors of IRAK4 for the treatment of inflammation.
Bioorg. Med. Chem. Lett., 27, 2017
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5T1S
 | | Irak4 kinase - compound 1 co-structure | | Descriptor: | 5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]pyridin-3-ol, Interleukin-1 receptor-associated kinase 4 | | Authors: | Fischmann, T.O. | | Deposit date: | 2016-08-22 | | Release date: | 2017-05-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification of quinazoline based inhibitors of IRAK4 for the treatment of inflammation.
Bioorg. Med. Chem. Lett., 27, 2017
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7ZWG
 | | The Crystal structure of RO4493940 bound to CK2alpha | | Descriptor: | (5~{Z})-5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, ... | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2022-05-19 | | Release date: | 2023-05-31 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Chemical proteomics reveals the target landscape of 1,000 kinase inhibitors.
Nat.Chem.Biol., 20, 2024
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2OVI
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3S41
 | | Glucokinase in complex with activator and glucose | | Descriptor: | Glucokinase, N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide, SODIUM ION, ... | | Authors: | Liu, S. | | Deposit date: | 2011-05-18 | | Release date: | 2011-09-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Designing glucokinase activators with reduced hypoglycemia risk: discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4-yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus
MEDCHEMCOMM, 2, 2011
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5DH4
 | | PDE10 complexed with 5-chloro-N-[(2,4-dimethylthiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine | | Descriptor: | 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione, 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine, MAGNESIUM ION, ... | | Authors: | Yan, Y. | | Deposit date: | 2015-08-29 | | Release date: | 2016-01-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of pyrazolopyrimidine phosphodiesterase 10A inhibitors for the treatment of schizophrenia.
Bioorg.Med.Chem.Lett., 26, 2016
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5LBT
 | | Structure of the human quinone reductase 2 (NQO2) in complex with imiquimod | | Descriptor: | 1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Schneider, S, Gross, O. | | Deposit date: | 2016-06-17 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Imiquimod Inhibits Mitochondrial Complex I and Induces K+ efflux-independent Nlrp3 Inflammasome Activation via Nek7
To Be Published
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2B5T
 | | 2.1 Angstrom structure of a nonproductive complex between antithrombin, synthetic heparin mimetic SR123781 and two S195A thrombin molecules | | Descriptor: | 2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-sulfonato-beta-D-glucopyranose-(1-4)-2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3-di-O-methyl-beta-D-glucopyranuronic acid-(1-4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranose-(1-4)-2,3-di-O-methyl-alpha-L-idopyranuronic acid-(1-4)-methyl 3-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Johnson, D.J, Li, W, Luis, S.A, Carrell, R.W, Huntington, J.A. | | Deposit date: | 2005-09-29 | | Release date: | 2006-09-19 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of monomeric native antithrombin reveals a novel reactive center loop conformation.
J.Biol.Chem., 281, 2006
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