6AQ1
 
 | | The crystal structure of human FABP3 | | Descriptor: | Fatty acid-binding protein, heart, PALMITIC ACID, ... | | Authors: | Hsu, H.C, Li, H. | | Deposit date: | 2017-08-18 | | Release date: | 2018-06-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.40000093 Å) | | Cite: | SAR studies on truxillic acid mono esters as a new class of antinociceptive agents targeting fatty acid binding proteins.
Eur J Med Chem, 154, 2018
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6CCK
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | | Descriptor: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2018-02-07 | | Release date: | 2018-03-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
J. Med. Chem., 61, 2018
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6CCN
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-2,4-dihydroxy-N-(2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)ethyl)-3,3-dimethylbutanamide | | Descriptor: | (2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide, Phosphopantetheine adenylyltransferase, SULFATE ION | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2018-02-07 | | Release date: | 2018-03-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
J. Med. Chem., 61, 2018
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6CCL
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 1-benzyl-1H-imidazo[4,5-b]pyridine | | Descriptor: | 1-benzyl-1H-imidazo[4,5-b]pyridine, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2018-02-07 | | Release date: | 2018-03-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
J. Med. Chem., 61, 2018
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6CHP
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7C53
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3F2A
 | | Crystal structure of human Pim-1 in complex with DAPPA | | Descriptor: | (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid, MAGNESIUM ION, Proto-oncogene serine/threonine-protein kinase Pim-1 | | Authors: | Qian, K. | | Deposit date: | 2008-10-29 | | Release date: | 2009-03-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Hit to lead account of the discovery of a new class of inhibitors of Pim kinases and crystallographic studies revealing an unusual kinase binding mode.
J.Med.Chem., 52, 2009
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4XWW
 | | Crystal structure of RNase J complexed with RNA | | Descriptor: | DR2417, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Lu, M, Zhang, H, Xu, Q, Hua, Y, Zhao, Y. | | Deposit date: | 2015-01-29 | | Release date: | 2015-12-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural insights into catalysis and dimerization enhanced exonuclease activity of RNase J
Nucleic Acids Res., 43, 2015
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7WCM
 | | Cryo-EM structure of GPR119-Gs Complex with small molecule agonist MBX-2982 | | Descriptor: | 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(1,2,3,4-tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole, Glucose-dependent insulinotropic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Qiao, A.N, Wu, S, Ye, S. | | Deposit date: | 2021-12-20 | | Release date: | 2022-12-21 | | Last modified: | 2022-12-28 | | Method: | ELECTRON MICROSCOPY (2.33 Å) | | Cite: | Activation and signaling mechanism revealed by GPR119-G s complex structures.
Nat Commun, 13, 2022
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7WCN
 | | Cryo-EM structure of GPR119-Gs Complex with small molecule agonist AR231453 | | Descriptor: | Glucose-dependent insulinotropic 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: | Qiao, A.N, Wu, S, Ye, S. | | Deposit date: | 2021-12-20 | | Release date: | 2022-12-21 | | Last modified: | 2022-12-28 | | Method: | ELECTRON MICROSCOPY (2.87 Å) | | Cite: | Activation and signaling mechanism revealed by GPR119-G s complex structures.
Nat Commun, 13, 2022
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3CJF
 | | Crystal structure of VEGFR2 in complex with a 3,4,5-trimethoxy aniline containing pyrimidine | | Descriptor: | N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine, SULFATE ION, Vascular endothelial growth factor receptor 2 | | Authors: | Nolte, R.T. | | Deposit date: | 2008-03-12 | | Release date: | 2008-10-07 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-benzenesulfonamide (Pazopanib), a novel and potent vascular endothelial growth factor receptor inhibitor.
J.Med.Chem., 51, 2008
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3CJW
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4XWT
 | | Crystal structure of RNase J complexed with UMP | | Descriptor: | DR2417, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Lu, M, Zhang, H, Xu, Q, Hua, Y, Zhao, Y. | | Deposit date: | 2015-01-29 | | Release date: | 2015-12-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.003 Å) | | Cite: | Structural insights into catalysis and dimerization enhanced exonuclease activity of RNase J
Nucleic Acids Res., 43, 2015
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3CJG
 | | Crystal structure of VEGFR2 in complex with a 3,4,5-trimethoxy aniline containing pyrimidine | | Descriptor: | N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine, SULFATE ION, Vascular endothelial growth factor receptor 2 | | Authors: | Nolte, R.T. | | Deposit date: | 2008-03-12 | | Release date: | 2008-10-07 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Discovery of 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-benzenesulfonamide (Pazopanib), a novel and potent vascular endothelial growth factor receptor inhibitor.
J.Med.Chem., 51, 2008
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7R0K
 | | Crystal structure of Polymerase I from phage G20c | | Descriptor: | DNA polymerase I | | Authors: | Welin, M, Svensson, A, Hakansson, M, Al-Karadaghi, S, Linares-Pasten, J.A, Jasilionis, A, Nordberg Karlsson, E, Ahlqvist, J. | | Deposit date: | 2022-02-02 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.972 Å) | | Cite: | Crystal structure of DNA polymerase I from Thermus phage G20c.
Acta Crystallogr D Struct Biol, 78, 2022
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3C7N
 | | Structure of the Hsp110:Hsc70 Nucleotide Exchange Complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, CHLORIDE ION, ... | | Authors: | Schuermann, J.P, Jiang, J, Hart, P.J, Sousa, R. | | Deposit date: | 2008-02-07 | | Release date: | 2008-05-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.115 Å) | | Cite: | Structure of the Hsp110:Hsc70 nucleotide exchange machine
Mol.Cell, 31, 2008
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4U3F
 | | Cytochrome bc1 complex from chicken with designed inhibitor bound | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CARDIOLIPIN, ... | | Authors: | Huang, L.-S, Zhu, X.-L, Yang, G.F, Berry, E.A. | | Deposit date: | 2014-07-21 | | Release date: | 2015-07-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.2312 Å) | | Cite: | Rational Design of Highly Potent and Slow-Binding Cytochrome bc1 Inhibitor as Fungicide by Computational Substitution Optimization
Sci Rep, 5, 2015
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7YC2
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3HL5
 | | Crystal structure of XIAP BIR3 with CS3 | | Descriptor: | (3S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-3-methyl-N-(2-pyrimidin-2-ylphenyl)-L-prolinamide, Baculoviral IAP repeat-containing protein 4, ZINC ION | | Authors: | Hymowitz, S.G. | | Deposit date: | 2009-05-26 | | Release date: | 2009-06-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Antagonism of c-IAP and XIAP proteins is required for efficient induction of cell death by small-molecule IAP antagonists.
Acs Chem.Biol., 4, 2009
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3EWH
 | | Crystal structure of the VEGFR2 kinase domain in complex with a pyridyl-pyrimidine benzimidazole inhibitor | | Descriptor: | 1,2-ETHANEDIOL, N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine, vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H. | | Deposit date: | 2008-10-15 | | Release date: | 2009-08-25 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
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3EFW
 | | Structure of AuroraA with pyridyl-pyrimidine urea inhibitor | | Descriptor: | 1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea, SULFATE ION, Serine/threonine-protein kinase 6 | | Authors: | Bellon, S.F, Cee, V, Hughes, P, Geuns-Meyer, S, Whittington, D. | | Deposit date: | 2008-09-10 | | Release date: | 2008-12-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
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7FEM
 | | SARS-CoV-2 B.1.1.7 S-ACE2 complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | | Authors: | Wen, Z.L, Zhu, Y, Sun, F. | | Deposit date: | 2021-07-21 | | Release date: | 2021-12-15 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Structure-based evidence for the enhanced transmissibility of the dominant SARS-CoV-2 B.1.1.7 variant (Alpha).
Cell Discov, 7, 2021
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7FET
 | | SARS-CoV-2 B.1.1.7 Spike Glycoprotein trimer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Wen, Z.L, Zhu, Y, Sun, F. | | Deposit date: | 2021-07-21 | | Release date: | 2021-12-15 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structure-based evidence for the enhanced transmissibility of the dominant SARS-CoV-2 B.1.1.7 variant (Alpha).
Cell Discov, 7, 2021
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2EWP
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3E73
 | | Crystal Structure of Human LanCL1 complexed with GSH | | Descriptor: | GLUTATHIONE, LanC-like protein 1, ZINC ION | | Authors: | Zhang, W, Zhu, G, Li, X, Rao, Z, Zhang, C. | | Deposit date: | 2008-08-17 | | Release date: | 2009-06-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of human lanthionine synthetase C-like protein 1 and its interaction with Eps8 and glutathione
Genes Dev., 23, 2009
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