6C0B
| Structural basis for recognition of frizzled proteins by Clostridium difficile toxin B | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Frizzled-2, MALONATE ION, ... | Authors: | Chen, P, Lam, K, Jin, R. | Deposit date: | 2017-12-28 | Release date: | 2018-05-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis for recognition of frizzled proteins byClostridium difficiletoxin B. Science, 360, 2018
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7XT3
| Crystal Structure of Hepatitis virus A 2C protein 128-335 aa | Descriptor: | Genome polyprotein, PHOSPHATE ION | Authors: | Chen, P, Wojdyla, J.A, Li, Z, Wang, M, Cui, S. | Deposit date: | 2022-05-16 | Release date: | 2022-07-27 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Biochemical and structural characterization of hepatitis A virus 2C reveals an unusual ribonuclease activity on single-stranded RNA. Nucleic Acids Res., 50, 2022
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5C5X
| CRYSTAL STRUCTURE OF THE S156E MUTANT OF HUMAN AQUAPORIN 5 | Descriptor: | Aquaporin-5, O-[(S)-{[(2S)-2-(hexanoyloxy)-3-(tetradecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-D-serine | Authors: | Kitchen, P, Oeberg, F, Sjoehamn, J, Hedfalk, K, Bill, R.M, Conner, A.C, Conner, M.T, Toernroth-Horsefield, S. | Deposit date: | 2015-06-22 | Release date: | 2015-12-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Plasma Membrane Abundance of Human Aquaporin 5 Is Dynamically Regulated by Multiple Pathways. Plos One, 10, 2015
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5DYE
| CRYSTAL STRUCTURE OF THE FULL LENGTH S156E MUTANT OF HUMAN AQUAPORIN 5 | Descriptor: | Aquaporin-5, O-[(S)-{[(2S)-2-(hexanoyloxy)-3-(tetradecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-D-serine | Authors: | Kitchen, P, Oeberg, F, Sjoehamn, J, Hedfalk, K, Bill, R.M, Conner, A.C, Conner, M.T, Toernroth-Horsefield, S. | Deposit date: | 2015-09-24 | Release date: | 2015-12-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Plasma Membrane Abundance of Human Aquaporin 5 Is Dynamically Regulated by Multiple Pathways. Plos One, 10, 2015
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8TXH
| Crystal structure of KRAS G12D in complex with GDP and compound 14 | Descriptor: | (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Chen, P, Irimia, A, Yang, Z. | Deposit date: | 2023-08-23 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors. Acs Med.Chem.Lett., 14, 2023
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8TXG
| Crystal structure of KRAS G12D in complex with GDP and compound 8 | Descriptor: | (4M)-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Chen, P, Irimia, A, Yang, Z. | Deposit date: | 2023-08-23 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors. Acs Med.Chem.Lett., 14, 2023
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8TXE
| Crystal structure of KRAS G12D in complex with GDP and compound 5 | Descriptor: | (6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Chen, P, Irimia, A, Yang, Z. | Deposit date: | 2023-08-23 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors. Acs Med.Chem.Lett., 14, 2023
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8IVB
| K113-Ubiquitinated BAK | Descriptor: | Bcl-2 homologous antagonist/killer, Ubiquitin | Authors: | Dong, X, Cheng, P, Hou, Y.Z, Chen, Y.K, Liu, Z. | Deposit date: | 2023-03-26 | Release date: | 2024-01-31 | Last modified: | 2024-10-16 | Method: | SOLUTION NMR | Cite: | Parkin-mediated ubiquitination inhibits BAK apoptotic activity by blocking its canonical hydrophobic groove. Commun Biol, 6, 2023
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4RVR
| Crystal Structure of the bromodomain of human BAZ2B in complex WITH GSK2801 | Descriptor: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2014-11-27 | Release date: | 2014-12-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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4IR4
| Crystal Structure of the bromodomain of human BAZ2B in complex with 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone (GSK2834113A) | Descriptor: | 1,2-ETHANEDIOL, 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-01-14 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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4IR5
| Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone (GSK2847449A) | Descriptor: | 1,2-ETHANEDIOL, 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-01-14 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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4IR3
| Crystal Structure of the bromodomain of human BAZ2B in complex with 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone (GSK2833282A) | Descriptor: | 1,2-ETHANEDIOL, 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2B, ... | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-01-14 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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4IR6
| Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(METHYLSULFONYL)PHENYL]-7-PHENOXYINDOLIZIN-3-YL}ETHANONE (GSK2838097A) | Descriptor: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-01-14 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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7K6O
| Crystal structure of PI3Kalpha inhibitor 10-5429 | Descriptor: | (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | Deposit date: | 2020-09-21 | Release date: | 2021-01-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.738 Å) | Cite: | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195). J.Med.Chem., 64, 2021
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7K71
| Crystal structure of PI3Kalpha inhibitor 4-0686 | Descriptor: | 2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | Deposit date: | 2020-09-21 | Release date: | 2021-01-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195). J.Med.Chem., 64, 2021
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7K6N
| Crystal structure of PI3Kalpha selective Inhibitor 11-1575 | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate | Authors: | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | Deposit date: | 2020-09-21 | Release date: | 2021-01-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195). J.Med.Chem., 64, 2021
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7K6M
| Crystal structure of PI3Kalpha selective Inhibitor PF-06843195 | Descriptor: | 2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | Deposit date: | 2020-09-21 | Release date: | 2021-01-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.413 Å) | Cite: | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195). J.Med.Chem., 64, 2021
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6K62
| Crystal structure of Xanthomonas PcrK | Descriptor: | Histidine kinase | Authors: | Ming, Z.H, Tang, J.L, Wu, L.J, Chen, P. | Deposit date: | 2019-05-31 | Release date: | 2019-09-25 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | The crystal structure of the phytopathogenic bacterial sensor PcrK reveals different cytokinin recognition mechanism from the plant sensor AHK4. J.Struct.Biol., 208, 2019
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8FTC
| Crystal structure of main protease of SARS-CoV-2 complexed with inhibitor | Descriptor: | (1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Chen, P, Khan, M.B, Lu, J, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2023-01-11 | Release date: | 2023-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Effect of Deuteration and Homologation of the Lactam Ring of Nirmatrelvir on Its Biochemical Properties and Oxidative Metabolism. Acs Bio Med Chem Au, 3, 2023
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3SR4
| Crystal Structure of Human DOT1L in Complex with a Selective Inhibitor | Descriptor: | (2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[6-(methylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, ACETATE ION, GLYCEROL, ... | Authors: | Diao, J, Chen, P, Yao, Y, Prasad, B.V.V, Song, Y. | Deposit date: | 2011-07-06 | Release date: | 2011-10-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Selective Inhibitors of Histone Methyltransferase DOT1L: Design, Synthesis, and Crystallographic Studies. J.Am.Chem.Soc., 133, 2011
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1GAR
| TOWARDS STRUCTURE-BASED DRUG DESIGN: CRYSTAL STRUCTURE OF A MULTISUBSTRATE ADDUCT COMPLEX OF GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE AT 1.96 ANGSTROMS RESOLUTION | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE, N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)-PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-ETHYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID | Authors: | Wilson, I.A, Klein, C, Chen, P, Arevalo, J.H. | Deposit date: | 1994-12-08 | Release date: | 1995-07-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Towards structure-based drug design: crystal structure of a multisubstrate adduct complex of glycinamide ribonucleotide transformylase at 1.96 A resolution. J.Mol.Biol., 249, 1995
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7UIB
| Crystal structure of BoNT/E receptor binding domain in complex with SV2, VHH, and sialic acid | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N-acetyl-beta-neuraminic acid, ... | Authors: | Liu, Z, Jin, R, Chen, P. | Deposit date: | 2022-03-29 | Release date: | 2023-04-05 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Structural basis for botulinum neurotoxin E recognition of synaptic vesicle protein 2. Nat Commun, 14, 2023
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7UIA
| Crystal structure of BoNT/E receptor binding domain in complex with SV2 and VHH | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Liu, Z, Jin, R, Chen, P. | Deposit date: | 2022-03-28 | Release date: | 2023-04-05 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Structural basis for botulinum neurotoxin E recognition of synaptic vesicle protein 2. Nat Commun, 14, 2023
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2LGG
| Structure of PHD domain of UHRF1 in complex with H3 peptide | Descriptor: | E3 ubiquitin-protein ligase UHRF1, ZINC ION, histone H3 peptide | Authors: | Wang, C, Shen, J, Yang, Z, Chen, P, Zhao, B, Hu, W, Lan, W, Tong, X, Wu, H, Li, G, Cao, C. | Deposit date: | 2011-07-26 | Release date: | 2011-09-28 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural basis for site-specific reading of unmodified R2 of histone H3 tail by UHRF1 PHD finger. Cell Res., 21, 2011
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2JRY
| Structure and Sodium Channel Activity of an Excitatory I1-Superfamily Conotoxin | Descriptor: | I-superfamily conotoxin r11a | Authors: | Buczek, O, Wei, D, Babon, J, Yang, X, Fiedler, B, Chen, P, Yoshikami, D, Olivera, B, Bulaj, G, Norton, R. | Deposit date: | 2007-06-29 | Release date: | 2007-10-23 | Last modified: | 2022-03-09 | Method: | SOLUTION NMR | Cite: | Structure and sodium channel activity of an excitatory I1-superfamily conotoxin. Biochemistry, 46, 2007
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