6NVK
| FGFR4 complex with BLU-554, N-((3S,4S)-3-((6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)amino)tetrahydro-2H-pyran-4-yl)acrylamide | Descriptor: | Fibroblast growth factor receptor 4, N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide, SULFATE ION | Authors: | Lin, X, Smaill, J.B, Squire, C.J, Yosaatmadja, Y. | Deposit date: | 2019-02-05 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4. Acs Med.Chem.Lett., 10, 2019
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6NVI
| FGFR4 complex with N-(3-chloro-2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-5-fluorophenyl)acrylamide | Descriptor: | Fibroblast growth factor receptor 4, N-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-5-fluorophenyl]propanamide, SULFATE ION | Authors: | Lin, X, Smaill, J.B, Squire, C.J, Yosaatmadja, Y. | Deposit date: | 2019-02-05 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.117 Å) | Cite: | Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4. Acs Med.Chem.Lett., 10, 2019
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7VRE
| The crystal structure of EGFR T790M/C797S with the inhibitor HCD2892 | Descriptor: | 5-chloranyl-N-[5-chloranyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine, Epidermal growth factor receptor | Authors: | Zhu, S.J. | Deposit date: | 2021-10-22 | Release date: | 2022-06-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.507 Å) | Cite: | Conformational Constrained 4-(1-Sulfonyl-3-indol)yl-2-phenylaminopyrimidine Derivatives as New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations. J.Med.Chem., 65, 2022
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7VRA
| The crystal structure of EGFR T790M/C797S with the inhibitor HC5476 | Descriptor: | 25-chloro-11-(ethylsulfonyl)-44-morpholino-11H-5,12-dioxa-3-aza-1(3,6)-indola-2(4,2)-pyrimidina-4(1,3)-benzenacyclododecaphane, Epidermal growth factor receptor | Authors: | Zhu, S.J. | Deposit date: | 2021-10-22 | Release date: | 2022-06-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Conformational Constrained 4-(1-Sulfonyl-3-indol)yl-2-phenylaminopyrimidine Derivatives as New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations. J.Med.Chem., 65, 2022
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8GUN
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8GUP
| Crystal structure of EsaG from Staphylococcus aureus | Descriptor: | CITRIC ACID, Type VII secretion system protein EsaG | Authors: | Zhang, Z.M, Wang, Y.J. | Deposit date: | 2022-09-13 | Release date: | 2022-11-09 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.298725 Å) | Cite: | A toxin-deformation dependent inhibition mechanism in the T7SS toxin-antitoxin system of Gram-positive bacteria. Nat Commun, 13, 2022
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8GUO
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8H5Y
| Crystal structure of RadD- ADP complex | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Putative DNA repair helicase RadD, ... | Authors: | Yan, X.X, Tian, L.F. | Deposit date: | 2022-10-14 | Release date: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7001 Å) | Cite: | Biochemical and Structural Analyses Shed Light on the Mechanisms of RadD DNA Binding and Its ATPase from Escherichia coli. Int J Mol Sci, 24, 2023
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8H5Z
| Crystal structure of RadD/ATP analogue complex | Descriptor: | PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Putative DNA repair helicase RadD, ZINC ION | Authors: | Yan, X.X, Tian, L.F. | Deposit date: | 2022-10-14 | Release date: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.00002718 Å) | Cite: | Biochemical and Structural Analyses Shed Light on the Mechanisms of RadD DNA Binding and Its ATPase from Escherichia coli. Int J Mol Sci, 24, 2023
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8HGK
| Crystal structure of human ClpP in complex with ZK53 | Descriptor: | 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, mitochondrial, ... | Authors: | Yang, C.-G, Gan, J.H, Zhou, L.-L. | Deposit date: | 2022-11-14 | Release date: | 2023-09-27 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selective activator of human ClpP triggers cell cycle arrest to inhibit lung squamous cell carcinoma. Nat Commun, 14, 2023
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7DTZ
| FGFR4 complex with a covalent inhibitor | Descriptor: | Fibroblast growth factor receptor 4, N-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide, SULFATE ION | Authors: | Chen, X.J, Dai, S.Y, Chen, Y.H. | Deposit date: | 2021-01-07 | Release date: | 2021-04-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Investigation of Covalent Warheads in the Design of 2-Aminopyrimidine-based FGFR4 Inhibitors. Acs Med.Chem.Lett., 12, 2021
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5XAF
| Crystal structure of tubulin-stathmin-TTL-Compound Z1 complex | Descriptor: | (3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Zhang, H, Luo, C, Wang, Y. | Deposit date: | 2017-03-12 | Release date: | 2017-12-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.551 Å) | Cite: | Design, synthesis, biological evaluation and cocrystal structures with tubulin of chiral beta-lactam bridged combretastatin A-4 analogues as potent antitumor agents Eur J Med Chem, 144, 2017
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5XAG
| Crystal structure of tubulin-stathmin-TTL-Compound Z2 complex | Descriptor: | (3~{R},4~{R})-3-(hydroxymethyl)-4-(4-methoxy-3-oxidanyl-phenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Zhang, H, Luo, C, Wang, Y. | Deposit date: | 2017-03-12 | Release date: | 2018-01-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Design, synthesis, biological evaluation and cocrystal structures with tubulin of chiral beta-lactam bridged combretastatin A-4 analogues as potent antitumor agents Eur J Med Chem, 144, 2017
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5XXH
| Crystal Structure Analysis of the CBP | Descriptor: | (3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, CREB-binding protein, ... | Authors: | Xiang, Q, Zhang, Y, Wang, C, Song, M. | Deposit date: | 2017-07-04 | Release date: | 2018-06-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and optimization of 1-(1H-indol-1-yl)ethanone derivatives as CBP/EP300 bromodomain inhibitors for the treatment of castration-resistant prostate cancer. Eur J Med Chem, 147, 2018
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5OSG
| Structure of KSRP in context of Leishmania donovani 80S | Descriptor: | 18S rRNA, 40S ribosomal protein S6, RNA binding protein, ... | Authors: | Brito Querido, J, Mancera-Martinez, E, Vicens, Q, Bochler, A, Chicher, J, Simonetti, A, Hashem, Y. | Deposit date: | 2017-08-17 | Release date: | 2017-11-15 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | The cryo-EM Structure of a Novel 40S Kinetoplastid-Specific Ribosomal Protein. Structure, 25, 2017
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7Y62
| Crystal structure of human TFEB HLHLZ domain | Descriptor: | Transcription factor EB | Authors: | Yang, G, Li, P, Lin, Y, Liu, Z, Sun, H, Zhao, Z, Fang, P, Wang, J. | Deposit date: | 2022-06-18 | Release date: | 2023-03-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A small-molecule drug inhibits autophagy gene expression through the central regulator TFEB. Proc.Natl.Acad.Sci.USA, 120, 2023
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7YAW
| Crystal structure of ZAK in complex with compound YH-180 | Descriptor: | Mitogen-activated protein kinase kinase kinase MLT, ~{N}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylamino]phenyl]-1,2,3-triazol-4-yl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]oxy]propyl]propanamide | Authors: | Kong, L.L, Yun, C.H. | Deposit date: | 2022-06-28 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Rational Design of Covalent Kinase Inhibitors by an Integrated Computational Workflow (Kin-Cov). J.Med.Chem., 66, 2023
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7YAZ
| Crystal structure of ZAK in complex with compound YH-186 | Descriptor: | Mitogen-activated protein kinase kinase kinase MLT, ~{N}-[2,4-bis(fluoranyl)-3-[4-[3-[(3~{S})-1-propanoylpyrrolidin-3-yl]oxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl]-1,2,3-triazol-1-yl]phenyl]-3-phenyl-benzenesulfonamide | Authors: | Kong, L.L, Yun, C.H. | Deposit date: | 2022-06-28 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Rational Design of Covalent Kinase Inhibitors by an Integrated Computational Workflow (Kin-Cov). J.Med.Chem., 66, 2023
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6JRJ
| The structure of co-crystals of 8r-B-EGFR T790M/C797S complex | Descriptor: | 6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one, Epidermal growth factor receptor | Authors: | Zhu, S.J, Yun, C.H. | Deposit date: | 2019-04-04 | Release date: | 2020-04-15 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.943 Å) | Cite: | Structure-Based Design of 5-Methylpyrimidopyridone Derivatives as New Wild-Type Sparing Inhibitors of the Epidermal Growth Factor Receptor Triple Mutant (EGFRL858R/T790M/C797S). J.Med.Chem., 62, 2019
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6JRK
| The structure of co-crystals of 8r-B-EGFR WT complex | Descriptor: | 6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one, Epidermal growth factor receptor | Authors: | Zhu, S.J, Yun, C.H. | Deposit date: | 2019-04-04 | Release date: | 2020-04-15 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.796 Å) | Cite: | Structure-Based Design of 5-Methylpyrimidopyridone Derivatives as New Wild-Type Sparing Inhibitors of the Epidermal Growth Factor Receptor Triple Mutant (EGFRL858R/T790M/C797S). J.Med.Chem., 62, 2019
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5DX4
| Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide, Bromodomain-containing protein 4, ... | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | Deposit date: | 2015-09-23 | Release date: | 2016-01-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation J.Med.Chem., 59, 2016
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5GMP
| Crystal structure of EGFR 696-1022 T790M in complex with XTF-262 | Descriptor: | Epidermal growth factor receptor, N-[3-[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide | Authors: | Yan, X.E, Yun, C.H. | Deposit date: | 2016-07-14 | Release date: | 2017-06-28 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.797 Å) | Cite: | A structure-guided optimization of pyrido[2,3-d]pyrimidin-7-ones as selective inhibitors of EGFR(L858R/T790M) mutant with improved pharmacokinetic properties. Eur J Med Chem, 126, 2017
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5H3M
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5H3N
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2KCM
| Solution NMR structure of the N-terminal OB-domain of SO_1732 from Shewanella oneidensis. Northeast Structural Genomics Consortium Target SoR210A. | Descriptor: | Cold shock domain family protein | Authors: | Ramelot, T.A, Maglaqui, M, Jiang, M, Ciccosanti, C, Xiao, R, Lui, J, Everett, J.K, Swapna, G, Acton, T.B, Rost, B, Montelione, G.T, Kennedy, M.A, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2008-12-23 | Release date: | 2009-02-10 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Solution NMR structure of the N-terminal OB-domain of SO_1732 from Shewanella oneidensis. Northeast Structural Genomics Consortium Target SoR210A. To be Published
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