2WEU
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3TTI
| Crystal Structure of JNK3 complexed with CC-930, an orally active anti-fibrotic JNK inhibitor | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 10, trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol | Authors: | Plantevin-Krenitsky, V, Nadolny, L, Delgado, M, Ayala, L, Clareen, S, Hilgraf, R, Albers, R, Hegde, S, D'Sidocky, N, Sapienza, J, Wright, J, McCarrick, M, Bahmanyar, S, Chamberlain, P, Delker, S.L, Muir, J, Giegel, D, Xu, L, Celeridad, M, Lachowitzer, J, Bennett, B, Moghaddam, M, Khatsenko, O, Katz, J, Fan, R, Bai, A, Tang, Y, Shirley, M.A, Benish, B, Bodine, T, Blease, K, Raymon, H, Cathers, B.E, Satoh, Y. | Deposit date: | 2011-09-14 | Release date: | 2012-02-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of CC-930, an orally active anti-fibrotic JNK inhibitor. Bioorg.Med.Chem.Lett., 22, 2012
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3TTJ
| Crystal Structure of JNK3 complexed with CC-359, a JNK inhibitor for the prevention of ischemia-reperfusion injury | Descriptor: | 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine, Mitogen-activated protein kinase 10 | Authors: | Plantevin-Krenitsky, V, Delgado, M, Nadolny, L, Sahasrabudhe, K, Ayala, S, Clareen, S, Hilgraf, R, Albers, R, Kois, A, Hughes, K, Wright, J, Nowakowski, J, Sudbeck, E, Ghosh, S, Bahmanyar, S, Chamberlain, P, Muir, J, Cathers, B.E, Giegel, D, Xu, L, Celeridad, M, Moghaddam, M, Khatsenko, O, Omholt, P, Katz, J, Pai, S, Fan, R, Tang, Y, Shirley, M.A, Benish, B, Blease, K, Raymon, H, Bhagwat, S, Bennett, B, Satoh, Y. | Deposit date: | 2011-09-14 | Release date: | 2012-01-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Aminopurine based JNK inhibitors for the prevention of ischemia reperfusion injury. Bioorg.Med.Chem.Lett., 22, 2012
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8EW4
| Human Serum Albumin with Cobalt (II) and Myristic Acid - crystal 1 | Descriptor: | COBALT (II) ION, MYRISTIC ACID, Serum albumin | Authors: | Gucwa, M, Cooper, D.R, Unciano, J, Lea, K, Kim, L, Lenkiewicz, J, Starban, I, Stewart, A.J, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID), Center for Structural Biology of Infectious Diseases (CSBID) | Deposit date: | 2022-10-21 | Release date: | 2022-11-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Human Serum Albumin with Cobalt (II) and Myristic Acid To Be Published
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7LLY
| Oxyntomodulin-bound Glucagon-Like Peptide-1 (GLP-1) Receptor in complex with Gs protein | Descriptor: | Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Wootten, D, Sexton, P.M, Belousoff, M.J, Danev, R, Zhang, X, Khoshouei, M, Venugopal, H. | Deposit date: | 2021-02-04 | Release date: | 2022-01-12 | Last modified: | 2022-01-26 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Dynamics of GLP-1R peptide agonist engagement are correlated with kinetics of G protein activation. Nat Commun, 13, 2022
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7LLL
| Exendin-4-bound Glucagon-Like Peptide-1 (GLP-1) Receptor in complex with Gs protein | Descriptor: | Exendin-4, Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Wootten, D, Sexton, P.M, Belousoff, M.J, Danev, R, Zhang, X, Khoshouei, M, Venugopal, H. | Deposit date: | 2021-02-04 | Release date: | 2022-01-12 | Last modified: | 2022-01-26 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Dynamics of GLP-1R peptide agonist engagement are correlated with kinetics of G protein activation. Nat Commun, 13, 2022
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2FQL
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4EC2
| Crystal structure of trimeric frataxin from the yeast Saccharomyces cerevisiae, complexed with ferrous | Descriptor: | FE (II) ION, Frataxin homolog, mitochondrial | Authors: | Soderberg, C.A.G, Rajan, S, Gakh, O, Isaya, G, Al-Karadaghi, S. | Deposit date: | 2012-03-26 | Release date: | 2013-01-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.002 Å) | Cite: | The molecular basis of iron-induced oligomerization of frataxin and the role of the ferroxidation reaction in oligomerization. J.Biol.Chem., 288, 2013
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4WNM
| SYK catalytic domain in complex with a potent triazolopyridine inhibitor | Descriptor: | N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine, SULFATE ION, Tyrosine-protein kinase SYK | Authors: | Jackson, P.J. | Deposit date: | 2014-10-13 | Release date: | 2016-01-20 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A Novel Triazolopyridine-Based Spleen Tyrosine Kinase Inhibitor That Arrests Joint Inflammation. Plos One, 11, 2016
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4YJP
| THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000223 | Descriptor: | 2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol, DIMETHYL SULFOXIDE, Tyrosine-protein kinase SYK | Authors: | Somers, D.O, Neu, M. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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4YJU
| THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000249 | Descriptor: | N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-N~4~-(1H-indazol-4-yl)-N~4~-methylpyrimidine-2,4-diamine, Tyrosine-protein kinase SYK | Authors: | Somers, D.O, Neu, M, Stuckey, J. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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4YJT
| THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000233 | Descriptor: | GLYCEROL, N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine, Tyrosine-protein kinase SYK | Authors: | Somers, D.O, Neu, M, Stuckey, J. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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4YJR
| SYK kinase domain in complex with inhibitor GTC000225 | Descriptor: | 3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol, Tyrosine-protein kinase SYK | Authors: | Somers, D.O, Neu, M, Stuckey, J. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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4YJQ
| SYK kinase domain in complex with inhibitor GTC000224 | Descriptor: | 3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol, Tyrosine-protein kinase SYK | Authors: | Somers, D.O, Neu, M, Stuckey, J. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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4YJS
| THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000226 | Descriptor: | 3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol, Tyrosine-protein kinase SYK | Authors: | Somers, D.O. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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4YJO
| THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000222 | Descriptor: | 5-chloro-N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine, GLYCEROL, Tyrosine-protein kinase SYK | Authors: | Somers, D.O, Neu, M. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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4YJV
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7P5T
| Structure of CYP142 from Mycobacterium tuberculosis in complex with inhibitor MEK216 | Descriptor: | BROMIDE ION, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Snee, M, Kavanagh, M, Tunnicliffe, R, McLean, K, Levy, C, Munro, A. | Deposit date: | 2021-07-14 | Release date: | 2022-11-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure of CYP142 from Mycobacterium tuberculosis in complex with inhibitor MEK216 To Be Published
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6NAO
| Discovery of a high affinity inhibitor of cGAS | Descriptor: | (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid, CYCLIC GMP-AMP SYNTHASE, ZINC ION | Authors: | Hall, J. | Deposit date: | 2018-12-06 | Release date: | 2018-12-19 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.23 Å) | Cite: | Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay. PLoS ONE, 12, 2017
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6M3B
| hAPC-c25k23 Fab complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Vitamin K-dependent protein C heavy chain, Vitamin K-dependent protein C light chain, ... | Authors: | Wang, X, Li, L, Zhao, X, Egner, U. | Deposit date: | 2020-03-03 | Release date: | 2020-07-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Targeted inhibition of activated protein C by a non-active-site inhibitory antibody to treat hemophilia. Nat Commun, 11, 2020
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6M3C
| hAPC-h1573 Fab complex | Descriptor: | Vitamin K-dependent protein C heavy chain, Vitamin K-dependent protein C light chain, h1573 Fab H chain, ... | Authors: | Wang, X, Wang, D, Zhao, X, Egner, U. | Deposit date: | 2020-03-03 | Release date: | 2020-07-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.7 Å) | Cite: | Targeted inhibition of activated protein C by a non-active-site inhibitory antibody to treat hemophilia. Nat Commun, 11, 2020
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5DSG
| Structure of the M4 muscarinic acetylcholine receptor (M4-mT4L) bound to tiotropium | Descriptor: | (1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, ... | Authors: | Thal, D.M, Kobilka, B.K, Sexton, P.M, Christopoulos, A. | Deposit date: | 2015-09-17 | Release date: | 2016-03-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structures of the M1 and M4 muscarinic acetylcholine receptors. Nature, 531, 2016
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2AEI
| Crystal structure of a ternary complex of factor VIIa/tissue factor and 2-[[6-[3-(aminoiminomethyl)phenoxy]-3,5-difluro-4-[(1-methyl-3-phenylpropyl)amino]-2-pyridinyl]oxy]-benzoic acid | Descriptor: | 2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[(1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC ACID, CACODYLATE ION, CALCIUM ION, ... | Authors: | Adler, M, Whitlow, M. | Deposit date: | 2005-07-22 | Release date: | 2006-08-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | The discovery of fluoropyridine-based inhibitors of the Factor VIIa/TF complex. Bioorg.Med.Chem.Lett., 15, 2005
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5V8O
| Discovery of a high affinity inhibitor of cGAS | Descriptor: | 5-phenyltetrazolo[1,5-a]pyrimidin-7-ol, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Hall, J. | Deposit date: | 2017-03-22 | Release date: | 2017-09-27 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay. PLoS ONE, 12, 2017
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3OEQ
| Crystal structure of trimeric frataxin from the yeast Saccharomyces cerevisiae, with full length n-terminus | Descriptor: | Frataxin homolog, mitochondrial | Authors: | Soderberg, C.A.G, Rajan, S, Gakh, O, Ta, C, Isaya, G, Al-Karadaghi, S. | Deposit date: | 2010-08-13 | Release date: | 2011-08-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Oligomerization Propensity and Flexibility of Yeast Frataxin Studied by X-ray Crystallography and Small-Angle X-ray Scattering. J.Mol.Biol., 414, 2011
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