6B5Q
 
 | | DCN1 bound to 38 | | Descriptor: | DCN1-like protein 1, Peptidomimetic Inhibitors DI-591, TRIETHYLENE GLYCOL | | Authors: | Stuckey, J. | | Deposit date: | 2017-09-29 | | Release date: | 2018-02-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | High-Affinity Peptidomimetic Inhibitors of the DCN1-UBC12 Protein-Protein Interaction.
J. Med. Chem., 61, 2018
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5UFI
 | | DCN1 bound to DI-591 | | Descriptor: | DCN1-like protein 1, N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide | | Authors: | Stuckey, J. | | Deposit date: | 2017-01-04 | | Release date: | 2017-11-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | A potent small-molecule inhibitor of the DCN1-UBC12 interaction that selectively blocks cullin 3 neddylation.
Nat Commun, 8, 2017
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7M4T
 | | Menin bound to M-1121 | | Descriptor: | Menin, methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate, praseodymium triacetate | | Authors: | Stuckey, J. | | Deposit date: | 2021-03-22 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Discovery of M-1121 as an Orally Active Covalent Inhibitor of Menin-MLL Interaction Capable of Achieving Complete and Long-Lasting Tumor Regression.
J.Med.Chem., 64, 2021
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7MSB
 | | Structure of EED bound to EEDi-4259 | | Descriptor: | (9aM,12aS)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,11,12a-tetraazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one, Polycomb protein EED | | Authors: | Petrunak, E, Stuckey, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-10-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression.
J.Med.Chem., 64, 2021
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7MSD
 | | Structure of EED bound to EEDi-6068 | | Descriptor: | (9aP,12aR)-4-(2,2-difluoropropyl)-12-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,8,11,12a-pentaazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one, FORMIC ACID, Polycomb protein EED | | Authors: | Petrunak, E, Stuckey, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-10-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression.
J.Med.Chem., 64, 2021
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5JFE
 | | Flavin-dependent thymidylate synthase with H2-dUMP | | Descriptor: | 1,2-ETHANEDIOL, 2'-deoxy-5'-uridylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Sapra, A, Stuckey, J, Palfey, B. | | Deposit date: | 2016-04-19 | | Release date: | 2017-04-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Evaluating H2-dUMP as an Intermediate in the oxidation of Flavin-dependent Thymidylate Synthase
To Be Published
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3JWD
 | | Structure of HIV-1 gp120 with gp41-Interactive Region: Layered Architecture and Basis of Conformational Mobility | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FAB 48D HEAVY CHAIN, FAB 48D LIGHT CHAIN, ... | | Authors: | Pancera, M, Majeed, S, Ban, Y.A, Chen, L, Huang, C.C, Kong, L, Kwon, Y.D, Stuckey, J, Zhou, T, Robinson, J.E, Schief, W.R, Sodroski, J, Wyatt, R, Kwong, P.D. | | Deposit date: | 2009-09-18 | | Release date: | 2009-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Structure of HIV-1 gp120 with gp41-interactive region reveals layered envelope architecture and basis of conformational mobility.
Proc.Natl.Acad.Sci.USA, 107, 2010
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2H0H
 | | Crystal Structure of DsbG K113E mutant | | Descriptor: | SULFATE ION, Thiol:disulfide interchange protein dsbG | | Authors: | Hiniker, A, Heras, B, Martin, J.L, Stuckey, J, Bardwell, J.C.A. | | Deposit date: | 2006-05-15 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Short-circuiting divergent evolution: laboratory evolution of one disulfide isomerase to resemble another
To be Published
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2H0G
 | | Crystal Structure of DsbG T200M mutant | | Descriptor: | SULFATE ION, Thiol:disulfide interchange protein dsbG | | Authors: | Hiniker, A, Heras, B, Martin, J.L, Stuckey, J, Bardwell, J.C.A. | | Deposit date: | 2006-05-15 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Short-circuiting divergent evolution: laboratory evolution of one disulfide isomerase to resemble another
To be Published
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2H0I
 | | Crystal Structure of DsbG V216M mutant | | Descriptor: | SULFATE ION, Thiol:disulfide interchange protein dsbG | | Authors: | Hiniker, A, Heras, B, Martin, J.L, Stuckey, J, Bardwell, J.C.A. | | Deposit date: | 2006-05-15 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Short-circuiting divergent evolution: laboratory evolution of one disulfide isomerase to resemble another
To be Published
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4MGJ
 | | Crystal structure of cytochrome P450 2B4 F429H in complex with 4-CPI | | Descriptor: | 4-(4-CHLOROPHENYL)IMIDAZOLE, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Yang, Y, Zhang, H, Usharani, D, Bu, W, Im, S, Tarasev, M, Rwere, F, Meagher, J, Sun, C, Stuckey, J, Shaik, S, Waskell, L. | | Deposit date: | 2013-08-28 | | Release date: | 2014-08-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Structural and Functional Characterization of a Cytochrome P450 2B4 F429H Mutant with an Axial Thiolate-Histidine Hydrogen Bond.
Biochemistry, 53, 2014
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6CSD
 | | V308E mutant of cytochrome P450 2D6 complexed with prinomastat | | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Yang, Y.T, Fujita, K, Wang, P.F, Im, S.C, Pearl, N.M, Meagher, J, Stuckey, J, Waskell, L. | | Deposit date: | 2018-03-20 | | Release date: | 2019-03-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.391 Å) | | Cite: | Characteristic conformational changes on the distal and proximal surfaces of cytochrome P450 2D6 in response to substrate binding
To Be Published
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6CSB
 | | V308E mutant of cytochrome P450 2D6 complexed with thioridazine | | Descriptor: | 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine, ACETATE ION, Cytochrome P450 2D6, ... | | Authors: | Yang, Y.T, Fujita, K, Wang, P.F, Im, S.C, Pearl, N.M, Meagher, J, Stuckey, J, Waskell, L. | | Deposit date: | 2018-03-20 | | Release date: | 2019-03-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.394 Å) | | Cite: | Characteristic conformational changes on the distal and proximal surfaces of cytochrome P450 2D6 in response to substrate binding
To Be Published
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4YJV
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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 | | 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 | | 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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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 | | 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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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 | | 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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