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3R04
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BU of 3r04 by Molmil
The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors
分子名称: 5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-benzofuran-2-carboxylic acid, IMIDAZOLE, Proto-oncogene serine/threonine-protein kinase pim-1
著者Xiang, Y, Hirth, B, Asmussen, G, Biemann, H.-P, Good, A, Fitzgerald, M, Gladysheva, T, Jancsics, K, Liu, J, Metz, M, Papoulis, A, Skerlj, R, Stepp, D.J, Wei, R.R.
登録日2011-03-07
公開日2011-05-11
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3U2Q
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BU of 3u2q by Molmil
EF-Tu (Escherichia coli) in complex with NVP-LFF571
分子名称: Elongation factor Tu 1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Palestrant, D.J.
登録日2011-10-04
公開日2012-05-02
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Discovery of LFF571: an investigational agent for Clostridium difficile infection.
J.Med.Chem., 55, 2012
4ZXP
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BU of 4zxp by Molmil
Crystal structure of Peptidyl- tRNA Hydrolase from Vibrio cholerae
分子名称: CITRATE ANION, Peptidyl-tRNA hydrolase
著者Shahid, S, Pal, R.K, Kabra, A, Yadav, R, Kumar, A, Arora, A.
登録日2015-05-20
公開日2016-06-22
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Unraveling the stereochemical and dynamic aspects of the catalytic site of bacterial peptidyl-tRNA hydrolase.
RNA, 23, 2017
3R00
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BU of 3r00 by Molmil
The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors
分子名称: 5-bromo-1-benzofuran-2-carboxylic acid, IMIDAZOLE, Proto-oncogene serine/threonine-protein kinase pim-1
著者Liu, J.
登録日2011-03-07
公開日2011-05-11
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3R01
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BU of 3r01 by Molmil
The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors
分子名称: 5-bromo-7-methoxy-1-benzofuran-2-carboxylic acid, IMIDAZOLE, Proto-oncogene serine/threonine-protein kinase pim-1
著者Liu, J.
登録日2011-03-07
公開日2011-05-11
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3VC4
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BU of 3vc4 by Molmil
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design
分子名称: (5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione, IMIDAZOLE, Serine/threonine-protein kinase pim-1
著者Liu, J.
登録日2012-01-03
公開日2012-03-21
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design.
J.Med.Chem., 55, 2012
3VBX
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BU of 3vbx by Molmil
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design
分子名称: 6-bromo-4-hydroxy-2H-chromen-2-one, Serine/threonine-protein kinase pim-1
著者Liu, J.
登録日2012-01-02
公開日2012-03-21
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design.
J.Med.Chem., 55, 2012
3VBT
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BU of 3vbt by Molmil
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design
分子名称: 4-chloro-2-(1H-pyrazol-3-yl)phenol, Serine/threonine-protein kinase pim-1
著者Liu, J.
登録日2012-01-02
公開日2012-03-21
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design.
J.Med.Chem., 55, 2012
3VBV
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BU of 3vbv by Molmil
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design
分子名称: 8-hydroxyquinoline-2-carboxamide, Serine/threonine-protein kinase pim-1
著者Liu, J.
登録日2012-01-02
公開日2012-03-21
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design.
J.Med.Chem., 55, 2012
3VBQ
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BU of 3vbq by Molmil
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design
分子名称: (5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione, Serine/threonine-protein kinase pim-1
著者Liu, J.
登録日2012-01-02
公開日2012-03-21
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design.
J.Med.Chem., 55, 2012
3VBY
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BU of 3vby by Molmil
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design
分子名称: IMIDAZOLE, Serine/threonine-protein kinase pim-1, furan-2-yl(1H-indol-3-yl)methanone
著者Liu, J.
登録日2012-01-02
公開日2012-03-21
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design.
J.Med.Chem., 55, 2012
3VBW
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BU of 3vbw by Molmil
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design
分子名称: 1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile, Serine/threonine-protein kinase pim-1
著者Liu, J.
登録日2012-01-02
公開日2012-03-21
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design.
J.Med.Chem., 55, 2012
5B6J
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BU of 5b6j by Molmil
Crystal structure of Peptidyl-tRNA hydrolase mutant -H24N from Vibrio cholerae
分子名称: Peptidyl-tRNA hydrolase
著者Shahid, S, Kabra, A, Pal, R.K, Arora, A.
登録日2016-05-30
公開日2017-04-12
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献Unraveling the stereochemical and dynamic aspects of the catalytic site of bacterial peptidyl-tRNA hydrolase.
RNA, 23, 2017
5YOZ
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BU of 5yoz by Molmil
Solution structure of truncated Rab5a from Leishmania donovani
分子名称: Rab5a
著者Maheshwari, D, Yadav, R, Mukhopadhyay, A, Arora, A.
登録日2017-10-31
公開日2018-10-24
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Structural and Biophysical Characterization of Rab5a from Leishmania Donovani
Biophys. J., 115, 2018
5ZK0
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BU of 5zk0 by Molmil
Crystal structure of Peptidyl-tRNA hydrolase mutant -M71A from Vibrio cholerae
分子名称: Peptidyl-tRNA hydrolase, SODIUM ION
著者Shahid, S, Kabra, A, Pal, R.K, Arora, A.
登録日2018-03-22
公開日2018-06-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Role of methionine 71 in substrate recognition and structural integrity of bacterial peptidyl-tRNA hydrolase.
Biochim. Biophys. Acta, 1866, 2018
7N03
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BU of 7n03 by Molmil
Crystal structure of MTH1 in complex with compound 31
分子名称: 4-anilino-6-(hexylamino)-N-methylquinoline-3-carboxamide, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION
著者Eron, S.J.
登録日2021-05-24
公開日2021-11-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Development of an AchillesTAG degradation system and its application to control CAR-T activity
Curr Res Chem Biol, 1, 2021
5YNR
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BU of 5ynr by Molmil
Solution Structure of glia maturation factor from Caenorhabditis elegans
分子名称: Glia Mutation factor
著者Maheshwari, D, Shukla, V.K, Kumar, D, Arora, A.
登録日2017-10-25
公開日2018-10-24
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Solution structure and dynamics of glia maturation factor from Caenorhabditis elegans
Biochim Biophys Acta Proteins Proteom, 1866, 2018
2MP4
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BU of 2mp4 by Molmil
Solution Structure of ADF like UNC-60A Protein of Caenorhabditis elegans
分子名称: Actin-depolymerizing factor 1, isoforms a/b
著者Shukla, V, Yadav, R, Kabra, A, Kumar, D, Ono, S, Arora, A.
登録日2014-05-11
公開日2014-06-11
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献NMR Structure and Backbone dynamics of ADF like UNC-60A protein from Caenorhabditis elegans: its divergence from conventional ADF/cofilin
To be Published
3PE1
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BU of 3pe1 by Molmil
Crystal structure of human protein kinase CK2 alpha subunit in complex with the inhibitor CX-4945
分子名称: 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION
著者Battistutta, R, Papinutto, E, Lolli, G, Pierre, F, Haddach, M, Ryckman, D.M.
登録日2010-10-25
公開日2011-09-07
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Unprecedented selectivity and structural determinants of a new class of protein kinase CK2 inhibitors in clinical trials for the treatment of cancer.
Biochemistry, 50, 2011
3PE2
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BU of 3pe2 by Molmil
Crystal structure of human protein kinase CK2 in complex with the inhibitor CX-5011
分子名称: 5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION
著者Battistutta, R, Papinutto, E, Lolli, G, Pierre, F, Haddach, M, Ryckman, D.M.
登録日2010-10-25
公開日2011-09-07
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Unprecedented selectivity and structural determinants of a new class of protein kinase CK2 inhibitors in clinical trials for the treatment of cancer.
Biochemistry, 50, 2011
7AA7
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BU of 7aa7 by Molmil
Structure of SCOC pS12/pS18 LIR motif bound to GABARAPL1
分子名称: Gamma-aminobutyric acid receptor-associated protein-like 1, pS12/pS18 SCOC LIR, sulfoacetic acid
著者Lee, R, Mouilleron, S, Wirth, M, Zhang, W, O Reilly, N, Dhira, J, Tooze, S.
登録日2020-09-03
公開日2021-06-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Phosphorylation of the LIR Domain of SCOC Modulates ATG8 Binding Affinity and Specificity.
J.Mol.Biol., 433, 2021
7AA9
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BU of 7aa9 by Molmil
Structure of SCOC pT13/pT15 LIR motif bound to GABARAPL1
分子名称: Gamma-aminobutyric acid receptor-associated protein-like 1, pT13/PT15 SCOC LIR
著者Lee, R, Mouilleron, S, Wirth, M, Zhang, W, O Reilly, N, Dhira, J, Tooze, S.
登録日2020-09-03
公開日2021-06-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Phosphorylation of the LIR Domain of SCOC Modulates ATG8 Binding Affinity and Specificity.
J.Mol.Biol., 433, 2021
7AA8
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BU of 7aa8 by Molmil
Structure of SCOC LIR bound to GABARAP
分子名称: Chimera made of SCOC (6-23) + linker (GS) + GABARAP,Gamma-aminobutyric acid receptor-associated protein
著者Lee, R, Mouilleron, S, Wirth, M, Zhang, W, O Reilly, N, Dhira, J, Tooze, S.
登録日2020-09-03
公開日2021-06-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Phosphorylation of the LIR Domain of SCOC Modulates ATG8 Binding Affinity and Specificity.
J.Mol.Biol., 433, 2021
3R0T
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BU of 3r0t by Molmil
Crystal structure of human protein kinase CK2 alpha subunit in complex with the inhibitor CX-5279
分子名称: 1,2-ETHANEDIOL, 3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid, Casein kinase II subunit alpha, ...
著者Battistutta, R, Papinutto, E, Lolli, G, Pierre, F, Haddach, M, Ryckman, D.M.
登録日2011-03-09
公開日2011-12-07
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Unprecedented selectivity and structural determinants of a new class of protein kinase CK2 inhibitors in clinical trials for the treatment of cancer.
Biochemistry, 50, 2011
1AXW
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BU of 1axw by Molmil
E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH METHOTREXATE (MTX) AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP)
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, METHOTREXATE, THYMIDYLATE SYNTHASE
著者Stout, T.J, Sage, C.R, Stroud, R.M.
登録日1997-10-23
公開日1998-10-28
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of Thymidylate Synthase Inhibitors Using Flexible Docking and an Empirically Tuned Scoring Function
To be Published

220113

件を2024-05-22に公開中

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