6N7C
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![BU of 6n7c by Molmil](/molmil-images/mine/6n7c) | Structure of the human JAK1 kinase domain with compound 56 | Descriptor: | GLYCEROL, N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | Authors: | Lupardus, P.J, Brown, D. | Deposit date: | 2018-11-27 | Release date: | 2019-04-24 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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6N78
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![BU of 6n78 by Molmil](/molmil-images/mine/6n78) | Structure of the human JAK1 kinase domain with compound 21 | Descriptor: | GLYCEROL, N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | Authors: | Lupardus, P.J, Brown, D. | Deposit date: | 2018-11-27 | Release date: | 2019-04-24 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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6N7A
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![BU of 6n7a by Molmil](/molmil-images/mine/6n7a) | Structure of the human JAK1 kinase domain with compound 39 | Descriptor: | GLYCEROL, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide, Tyrosine-protein kinase JAK1 | Authors: | Lupardus, P.J, Brown, D. | Deposit date: | 2018-11-27 | Release date: | 2019-04-24 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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6N3O
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![BU of 6n3o by Molmil](/molmil-images/mine/6n3o) | Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents | Descriptor: | N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide, eIF-2-alpha kinase GCN2 | Authors: | Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R. | Deposit date: | 2018-11-15 | Release date: | 2019-10-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode. Acs Med.Chem.Lett., 10, 2019
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3MEC
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![BU of 3mec by Molmil](/molmil-images/mine/3mec) | HIV-1 Reverse Transcriptase in Complex with TMC125 | Descriptor: | 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, SULFATE ION, p51 Reverse transcriptase, ... | Authors: | Lansdon, E.B. | Deposit date: | 2010-03-31 | Release date: | 2010-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design. J.Med.Chem., 53, 2010
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5Y0H
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![BU of 5y0h by Molmil](/molmil-images/mine/5y0h) | Solution structure of arenicin-3 derivative N6 | Descriptor: | N6 | Authors: | Liu, X.H, Wang, J.H. | Deposit date: | 2017-07-17 | Release date: | 2017-07-26 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Antibacterial and detoxifying activity of NZ17074 analogues with multi-layers of selective antimicrobial actions against Escherichia coli and Salmonella enteritidis Sci Rep, 7, 2017
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5Y0J
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![BU of 5y0j by Molmil](/molmil-images/mine/5y0j) | Solution structure of arenicin-3 derivative N2 | Descriptor: | N2 | Authors: | Liu, X.H, Wang, J.H. | Deposit date: | 2017-07-17 | Release date: | 2017-07-26 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Antibacterial and detoxifying activity of NZ17074 analogues with multi-layers of selective antimicrobial actions against Escherichia coli and Salmonella enteritidis Sci Rep, 7, 2017
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6NE7
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![BU of 6ne7 by Molmil](/molmil-images/mine/6ne7) | Structure of G810A mutant of RET protein tyrosine kinase domain. | Descriptor: | ADENOSINE MONOPHOSPHATE, FORMIC ACID, Proto-oncogene tyrosine-protein kinase receptor Ret | Authors: | Terzyan, S.S, Shen, T, Wu, J, Mooers, B.H.M. | Deposit date: | 2018-12-17 | Release date: | 2019-06-05 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structural basis of resistance of mutant RET protein-tyrosine kinase to its inhibitors nintedanib and vandetanib. J.Biol.Chem., 294, 2019
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8FXS
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![BU of 8fxs by Molmil](/molmil-images/mine/8fxs) | Crystal structure of human pro-TGF-beta2 in complex with Nb9 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody clone 9, Transforming growth factor beta-2 proprotein | Authors: | Le, V.Q, Springer, T.A. | Deposit date: | 2023-01-25 | Release date: | 2023-06-21 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | A specialized integrin-binding motif enables proTGF-beta 2 activation by integrin alpha V beta 6 but not alpha V beta 8. Proc.Natl.Acad.Sci.USA, 120, 2023
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3MED
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![BU of 3med by Molmil](/molmil-images/mine/3med) | HIV-1 K103N Reverse Transcriptase in Complex with TMC125 | Descriptor: | 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, CHLORIDE ION, SULFATE ION, ... | Authors: | Lansdon, E.B. | Deposit date: | 2010-03-31 | Release date: | 2010-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design. J.Med.Chem., 53, 2010
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6NEC
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![BU of 6nec by Molmil](/molmil-images/mine/6nec) | STRUCTURE OF RET PROTEIN TYROSINE KINASE DOMAIN IN COMPLEX WITH NINTEDANIB | Descriptor: | FORMIC ACID, Proto-oncogene tyrosine-protein kinase receptor Ret, methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate | Authors: | Terzyan, S.S, Shen, T, Wu, J, Mooers, B.H.M. | Deposit date: | 2018-12-17 | Release date: | 2019-06-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Structural basis of resistance of mutant RET protein-tyrosine kinase to its inhibitors nintedanib and vandetanib. J.Biol.Chem., 294, 2019
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2GHG
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![BU of 2ghg by Molmil](/molmil-images/mine/2ghg) | h-CHK1 complexed with A431994 | Descriptor: | 5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3-YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE, Serine/threonine-protein kinase Chk1 | Authors: | Park, C. | Deposit date: | 2006-03-27 | Release date: | 2007-03-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Discovery and SAR of oxindole-pyridine-based protein kinase B/Akt inhibitors for treating cancers. Bioorg.Med.Chem.Lett., 16, 2006
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6NJA
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![BU of 6nja by Molmil](/molmil-images/mine/6nja) | Structure of WT RET protein tyrosine kinase domain at 1.92A resolution. | Descriptor: | ADENINE, FORMIC ACID, Proto-oncogene tyrosine-protein kinase receptor Ret | Authors: | Terzyan, S.S, Shen, T, Wu, J, Mooers, B.H.M. | Deposit date: | 2019-01-02 | Release date: | 2019-06-05 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structural basis of resistance of mutant RET protein-tyrosine kinase to its inhibitors nintedanib and vandetanib. J.Biol.Chem., 294, 2019
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3MEE
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![BU of 3mee by Molmil](/molmil-images/mine/3mee) | HIV-1 Reverse Transcriptase in Complex with TMC278 | Descriptor: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, SULFATE ION, p51 Reverse transcriptase, ... | Authors: | Lansdon, E.B. | Deposit date: | 2010-03-31 | Release date: | 2010-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design. J.Med.Chem., 53, 2010
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6N77
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![BU of 6n77 by Molmil](/molmil-images/mine/6n77) | Structure of the human JAK1 kinase domain with compound 15 | Descriptor: | GLYCEROL, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | Authors: | Lupardus, P.J, Brown, D. | Deposit date: | 2018-11-27 | Release date: | 2019-04-24 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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6N7D
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![BU of 6n7d by Molmil](/molmil-images/mine/6n7d) | Structure of the human JAK1 kinase domain with compound 54 | Descriptor: | GLYCEROL, N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | Authors: | Lupardus, P.J, Brown, D. | Deposit date: | 2018-11-27 | Release date: | 2019-04-24 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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8FXV
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![BU of 8fxv by Molmil](/molmil-images/mine/8fxv) | Crystal structure of human proTGF-beta2 in complex with Nb18 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody clone 18, Transforming growth factor beta-2 proprotein | Authors: | Le, V.Q, Springer, T.A. | Deposit date: | 2023-01-25 | Release date: | 2023-06-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A specialized integrin-binding motif enables proTGF-beta 2 activation by integrin alpha V beta 6 but not alpha V beta 8. Proc.Natl.Acad.Sci.USA, 120, 2023
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7CCF
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![BU of 7ccf by Molmil](/molmil-images/mine/7ccf) | Mechanism insights on steroselective oxidation of phosphorylated ethylphenols with cytochrome P450 CreJ | Descriptor: | (3-ethylphenyl) dihydrogen phosphate, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Dong, S, Du, L, Li, S.Y, Feng, Y.G. | Deposit date: | 2020-06-17 | Release date: | 2021-03-17 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Basis for Selective Oxidation of Phosphorylated Ethylphenols by Cytochrome P450 Monooxygenase CreJ. Appl.Environ.Microbiol., 87, 2021
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3MEG
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![BU of 3meg by Molmil](/molmil-images/mine/3meg) | HIV-1 K103N Reverse Transcriptase in Complex with TMC278 | Descriptor: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, SULFATE ION, p51 Reverse transcriptase, ... | Authors: | Lansdon, E.B. | Deposit date: | 2010-03-31 | Release date: | 2010-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design. J.Med.Chem., 53, 2010
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7VKG
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![BU of 7vkg by Molmil](/molmil-images/mine/7vkg) | |
3KK2
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![BU of 3kk2 by Molmil](/molmil-images/mine/3kk2) | HIV-1 reverse transcriptase-DNA complex with dATP bound in the nucleotide binding site | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 5'-D(*A*TP*GP*GP*TP*GP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', 5'-D(*AP*CP*A*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*(DOC))-3', ... | Authors: | Lansdon, E.B. | Deposit date: | 2009-11-04 | Release date: | 2010-03-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Visualizing the molecular interactions of a nucleotide analog, GS-9148, with HIV-1 reverse transcriptase-DNA complex. J.Mol.Biol., 397, 2010
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3KJV
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![BU of 3kjv by Molmil](/molmil-images/mine/3kjv) | HIV-1 reverse transcriptase in complex with DNA | Descriptor: | 5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*(DOC))-3', 5'-D(*AP*TP*GP*GP*TP*GP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', MAGNESIUM ION, ... | Authors: | Lansdon, E.B. | Deposit date: | 2009-11-03 | Release date: | 2010-03-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Visualizing the molecular interactions of a nucleotide analog, GS-9148, with HIV-1 reverse transcriptase-DNA complex. J.Mol.Biol., 397, 2010
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3O8C
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![BU of 3o8c by Molmil](/molmil-images/mine/3o8c) | |
3O8D
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![BU of 3o8d by Molmil](/molmil-images/mine/3o8d) | |
3KZD
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![BU of 3kzd by Molmil](/molmil-images/mine/3kzd) | |