3B8Q
 
 | | Crystal structure of the VEGFR2 kinase domain in complex with a naphthamide inhibitor | | Descriptor: | N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Gu, Y, Zhao, H. | | Deposit date: | 2007-11-01 | | Release date: | 2008-04-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Naphthamides as Novel and Potent Vascular Endothelial Growth Factor
Receptor Tyrosine Kinase Inhibitors: Design, Synthesis and Evaluation
J.Med.Chem., 51, 2008
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6JUF
 | | SspB crystal structure | | Descriptor: | SspB protein | | Authors: | Liqiong, L, Yubing, Z. | | Deposit date: | 2019-04-13 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.587 Å) | | Cite: | SspABCD-SspE is a phosphorothioation-sensing bacterial defence system with broad anti-phage activities.
Nat Microbiol, 5, 2020
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8I21
 | | Cryo-EM structure of 6-subunit Smc5/6 arm region | | Descriptor: | E3 SUMO-protein ligase MMS21, Structural maintenance of chromosomes protein 5, Structural maintenance of chromosomes protein 6 | | Authors: | Jun, Z, Qian, L, Xiang, Z, Tong, C, Zhaoning, W, Duo, J, Zhenguo, C, Lanfeng, W. | | Deposit date: | 2023-01-13 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (6.02 Å) | | Cite: | Cryo-EM structures of Smc5/6 in multiple states reveal its assembly and functional mechanisms.
Nat.Struct.Mol.Biol., 2024
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5TOZ
 | | JAK3 with covalent inhibitor PF-06651600 | | Descriptor: | 1-{(2S,5R)-2-methyl-5-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one, SULFATE ION, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2016-10-19 | | Release date: | 2016-11-09 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of a JAK3-Selective Inhibitor: Functional Differentiation of JAK3-Selective Inhibition over pan-JAK or JAK1-Selective Inhibition.
ACS Chem. Biol., 11, 2016
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3BE2
 | | Crystal structure of the VEGFR2 kinase domain in complex with a benzamide inhibitor | | Descriptor: | N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZAMIDE, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Kim, J.L, Long, A.M, Gu, Y, Rose, P, Zhao, H. | | Deposit date: | 2007-11-16 | | Release date: | 2008-04-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Naphthamides as novel and potent vascular endothelial growth factor receptor tyrosine kinase inhibitors: design, synthesis, and evaluation.
J.Med.Chem., 51, 2008
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5B88
 | | RRM-like domain of DEAD-box protein, CsdA | | Descriptor: | ATP-dependent RNA helicase DeaD | | Authors: | Xu, L, Peng, J, Zhang, J, Wu, J, Tang, Y, Shi, Y. | | Deposit date: | 2016-06-13 | | Release date: | 2017-05-31 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Insights into the Structure of Dimeric RNA Helicase CsdA and Indispensable Role of Its C-Terminal Regions.
Structure, 25, 2017
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4ANW
 | | Complexes of PI3Kgamma with isoform selective inhibitors. | | Descriptor: | 3-AMINO-6-{4-CHLORO-3-[(2,3-DIFLUOROPHENYL)SULFAMOYL]PHENYL}-N-METHYLPYRAZINE-2-CARBOXAMIDE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | | Authors: | Foster, P.G, Lougheed, J.C. | | Deposit date: | 2012-03-22 | | Release date: | 2012-05-09 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | The Discovery of a Novel Series of Potent and Orally Bioavailable Phosphoinositide 3-Kinase Gamma Inhibitors
J.Med.Chem., 55, 2012
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4ANX
 | | Complexes of PI3Kgamma with isoform selective inhibitors. | | Descriptor: | 5-{3-[(4-{3-[4-(1-methylethyl)phenyl]pyrazin-2-yl}piperazin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | | Authors: | Foster, P.G, Lougheed, J.C. | | Deposit date: | 2012-03-22 | | Release date: | 2012-05-09 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | The Discovery of a Novel Series of Potent and Orally Bioavailable Phosphoinositide 3-Kinase Gamma Inhibitors
J.Med.Chem., 55, 2012
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6E9R
 | | DHF46 filament | | Descriptor: | DHF46 filament | | Authors: | Lynch, E.M, Shen, H, Fallas, J.A, Kollman, J.M, Baker, D. | | Deposit date: | 2018-08-01 | | Release date: | 2018-11-21 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (5.9 Å) | | Cite: | De novo design of self-assembling helical protein filaments.
Science, 362, 2018
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6E9X
 | | DHF91 filament | | Descriptor: | DHF91 filament | | Authors: | Lynch, E.M, Shen, H, Fallas, J.A, Kollman, J.M, Baker, D. | | Deposit date: | 2018-08-01 | | Release date: | 2018-11-21 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (7.8 Å) | | Cite: | De novo design of self-assembling helical protein filaments.
Science, 362, 2018
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4ANV
 | | Complexes of PI3Kgamma with isoform selective inhibitors. | | Descriptor: | 2-{4-[(4'-METHOXYBIPHENYL-3-YL)SULFONYL]PIPERAZIN-1-YL}-3-(4-METHOXYPHENYL)PYRAZINE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | | Authors: | Foster, P.G, Lougheed, J.C. | | Deposit date: | 2012-03-22 | | Release date: | 2012-05-09 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | The Discovery of a Novel Series of Potent and Orally Bioavailable Phosphoinositide 3-Kinase Gamma Inhibitors
J.Med.Chem., 55, 2012
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4ANU
 | | Complexes of PI3Kgamma with isoform selective inhibitors. | | Descriptor: | 3-AMINO-N-METHYL-6-[3-(1H-TETRAZOL-5-YL)PHENYL]PYRAZINE-2-CARBOXAMIDE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | | Authors: | Foster, P.G, Lougheed, J.C. | | Deposit date: | 2012-03-22 | | Release date: | 2012-05-09 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | The Discovery of a Novel Series of Potent and Orally Bioavailable Phosphoinositide 3-Kinase Gamma Inhibitors
J.Med.Chem., 55, 2012
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4AWP
 | | Complex of HSP90 ATPase domain with tropane derived inhibitors | | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxamide | | Authors: | Lougheed, J.C, Stout, T.J. | | Deposit date: | 2012-06-05 | | Release date: | 2012-08-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Discovery of Xl888: A Novel Tropane-Derived Small Molecule Inhibitor of Hsp90.
Bioorg.Med.Chem.Lett., 22, 2012
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7CYP
 | | Complex of SARS-CoV-2 spike trimer with its neutralizing antibody HB27 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of HB27, ... | | Authors: | Wang, X, Zhu, L. | | Deposit date: | 2020-09-04 | | Release date: | 2021-06-09 | | Last modified: | 2022-02-23 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Double lock of a potent human therapeutic monoclonal antibody against SARS-CoV-2.
Natl Sci Rev, 8, 2021
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6XZ9
 | | Structure of aldosterone synthase (CYP11B2) in complex with 5-chloro-3,3-dimethyl-2-[5-[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxy-3-pyridyl]isoindolin-1-one | | Descriptor: | 5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one, Cytochrome P450 11B2, mitochondrial, ... | | Authors: | Kuglstatter, A, Joseph, C, Benz, J. | | Deposit date: | 2020-02-03 | | Release date: | 2020-06-24 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors.
J.Med.Chem., 63, 2020
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7YBJ
 | | SARS-CoV-2 Mu variant spike(close state) | | Descriptor: | Spike glycoprotein | | Authors: | Wang, X, Fu, W. | | Deposit date: | 2022-06-29 | | Release date: | 2023-07-12 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.73 Å) | | Cite: | Structures of SARS-CoV-2 spike protein alert noteworthy sites for the potential approaching variants.
Virol Sin, 37, 2022
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7YBI
 | | SARS-CoV-2 Mu variant spike (open state) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wang, X, Fu, W. | | Deposit date: | 2022-06-29 | | Release date: | 2023-07-12 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Structures of SARS-CoV-2 spike protein alert noteworthy sites for the potential approaching variants.
Virol Sin, 37, 2022
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6B4U
 | | Crystal structure of MCL-1 in complex with a BIM competitive inhibitor | | Descriptor: | 7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Judge, R.A, Souers, A.J. | | Deposit date: | 2017-09-27 | | Release date: | 2017-10-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-guided design of a series of MCL-1 inhibitors with high affinity and selectivity.
J. Med. Chem., 58, 2015
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7SUS
 | | Crystal structure of Apelin receptor in complex with small molecule | | Descriptor: | (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Apelin receptor, ... | | Authors: | Xu, F, Yue, Y, Liu, L.E, Han, G.W, Hanson, M. | | Deposit date: | 2021-11-18 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural insight into apelin receptor-G protein stoichiometry.
Nat.Struct.Mol.Biol., 29, 2022
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6B4L
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6VIZ
 | | BRD4_Bromodomain1 complex with pyrrolopyridone compound 27 | | Descriptor: | 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.391 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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6JIV
 | | SspE crystal structure | | Descriptor: | SspE protein | | Authors: | Bing, Y.Z, Yang, H.G. | | Deposit date: | 2019-02-23 | | Release date: | 2020-03-25 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (3.31 Å) | | Cite: | SspABCD-SspE is a phosphorothioation-sensing bacterial defence system with broad anti-phage activities.
Nat Microbiol, 5, 2020
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6VIW
 | | BRD4_Bromodomain1 complex with pyrrolopyridone compound 18 | | Descriptor: | 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.429 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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8IFF
 | | Cryo-EM structure of Arabidopsis phytochrome A. | | Descriptor: | 3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid, Phytochrome A | | Authors: | Ma, L, Zhou, C, Wang, J, Guan, Z, Yin, P. | | Deposit date: | 2023-02-17 | | Release date: | 2023-08-02 | | Last modified: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Plant phytochrome A in the Pr state assembles as an asymmetric dimer.
Cell Res., 33, 2023
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6VIX
 | | BRD4_Bromodomain2 complex with pyrrolopyridone compound 18 | | Descriptor: | 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.116 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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