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4JFA
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BU of 4jfa by Molmil
Crystal Structure of Plasmodium falciparum Tryptophanyl-tRNA synthetase
分子名称: BETA-MERCAPTOETHANOL, POTASSIUM ION, TRYPTOPHAN, ...
著者Khan, S, Garg, A, Manickam, Y, Sharma, A.
登録日2013-02-28
公開日2014-01-29
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献An appended domain results in an unusual architecture for malaria parasite tryptophanyl-tRNA synthetase
Plos One, 8, 2013
3UEY
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BU of 3uey by Molmil
Structural and functional characterization of an anesthetic binding site in the second cysteine-rich domain of protein kinase Cdelta
分子名称: PHOSPHATE ION, Protein kinase C delta type, ZINC ION
著者Shanmugasundararaj, S, Stehle, T, Miller, K.W.
登録日2011-10-31
公開日2012-12-12
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.301 Å)
主引用文献Structural and Functional Characterization of an Anesthetic Binding Site in the Second Cysteine-Rich Domain of Protein Kinase Cdelta
Biophys.J., 103, 2012
3UEJ
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BU of 3uej by Molmil
Structural and functional characterization of an anesthetic binding site in the second cysteine-rich domain of protein kinase Cdelta
分子名称: PHOSPHATE ION, Protein kinase C delta type, ZINC ION
著者Shanmugasundararaj, S, Stehle, T, Miller, K.W.
登録日2011-10-30
公開日2012-12-12
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.301 Å)
主引用文献Structural and Functional Characterization of an Anesthetic Binding Site in the Second Cysteine-Rich Domain of Protein Kinase Cdelta
Biophys.J., 103, 2012
1KND
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BU of 1knd by Molmil
Crystal Structure of 2,3-dihydroxybiphenyl 1,2-dioxygenase Complexed with Catechol under Anaerobic Condition
分子名称: 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE, CATECHOL, FE (II) ION, ...
著者Han, S, Bolin, J.T.
登録日2001-12-18
公開日2002-03-27
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Molecular basis for the stabilization and inhibition of 2, 3-dihydroxybiphenyl 1,2-dioxygenase by t-butanol.
J.Biol.Chem., 273, 1998
8Q52
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BU of 8q52 by Molmil
A PBP-like protein built from fragments of different folds
分子名称: Leucine-specific-binding protein,Chemotaxis protein CheY, SULFATE ION
著者Shanmugaratnam, S, Toledo-Patino, S, Goetz, S.K, Farias-Rico, J.A, Hocker, B.
登録日2023-08-08
公開日2024-04-10
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Molecular handcraft of a well-folded protein chimera.
Febs Lett., 598, 2024
5UIS
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BU of 5uis by Molmil
Crystal structure of IRAK4 in complex with compound 12
分子名称: 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide, Interleukin-1 receptor-associated kinase 4
著者Han, S, Chang, J.S.
登録日2017-01-14
公開日2017-05-24
最終更新日2017-07-26
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
5UIQ
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BU of 5uiq by Molmil
Crystal structure of IRAK4 in complex with compound 9
分子名称: 2-[(propan-2-yl)oxy]benzamide, Interleukin-1 receptor-associated kinase 4
著者Han, S, Chang, J.S.
登録日2017-01-14
公開日2017-05-24
最終更新日2017-07-26
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
5UIU
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BU of 5uiu by Molmil
Crystal structure of IRAK4 in complex with compound 30
分子名称: 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4
著者Han, S, Chang, J.S.
登録日2017-01-14
公開日2017-05-24
最終更新日2017-07-26
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
5UIR
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BU of 5uir by Molmil
Crystal structure of IRAK4 in complex with compound 11
分子名称: 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide, Interleukin-1 receptor-associated kinase 4
著者Han, S, Chang, J.S.
登録日2017-01-14
公開日2017-05-24
最終更新日2017-07-26
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
5UIT
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BU of 5uit by Molmil
Crystal structure of IRAK4 in complex with compound 14
分子名称: 1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4
著者Han, S, Chang, J.S.
登録日2017-01-14
公開日2017-05-24
最終更新日2017-07-26
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
6MNY
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BU of 6mny by Molmil
Crystal structure of mouse BTK kinase domain in complex with compound 9a
分子名称: 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide, Tyrosine-protein kinase
著者Han, S, Caspers, N, Ohren, J.O.
登録日2018-10-03
公開日2019-01-30
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Aminopyrazole Carboxamide Bruton's Tyrosine Kinase Inhibitors. Irreversible to Reversible Covalent Reactive Group Tuning.
ACS Med Chem Lett, 10, 2019
5C27
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BU of 5c27 by Molmil
Crystal structure of SYK in complex with compound 2
分子名称: 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide, GLU-VAL-TYR-GLU-SER, GLYCEROL, ...
著者Han, S, Chang, J.
登録日2015-06-15
公開日2015-10-07
最終更新日2016-02-03
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP).
Chemmedchem, 11, 2016
5OWF
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BU of 5owf by Molmil
Structure of a LAO-binding protein mutant with glutamine
分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLUTAMINE, ...
著者Shanmugaratnam, S, Banda-Vazquez, J, Sosa-Peinado, A, Hocker, B.
登録日2017-08-31
公開日2018-03-21
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Redesign of LAOBP to bind novel l-amino acid ligands.
Protein Sci., 27, 2018
5C26
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BU of 5c26 by Molmil
Crystal structure of SYK in complex with compound 1
分子名称: 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide, GLU-VAL-PTR-GLU-SER-PRO, Tyrosine-protein kinase SYK
著者Han, S, Chang, J.
登録日2015-06-15
公開日2015-10-07
最終更新日2016-02-03
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP).
Chemmedchem, 11, 2016
6V7N
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BU of 6v7n by Molmil
Crystal Structure of a human Lysosome Resident Glycoprotein, Lysosomal Acid Lipase, and its Implications in Cholesteryl Ester Storage Disease (CESD)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid lipase/cholesteryl ester hydrolase, ...
著者Han, S.
登録日2019-12-09
公開日2020-06-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.62 Å)
主引用文献Crystal structure of human lysosomal acid lipase and its implications in cholesteryl ester storage disease.
J.Lipid Res., 61, 2020
4H1J
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BU of 4h1j by Molmil
Crystal structure of PYK2 with the pyrazole 13a
分子名称: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea, Protein-tyrosine kinase 2-beta
著者Han, S.
登録日2012-09-10
公開日2012-11-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4H1M
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BU of 4h1m by Molmil
Crystal structure of PYK2 with the indole 10c
分子名称: 7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide, Protein-tyrosine kinase 2-beta
著者Han, S.
登録日2012-09-10
公開日2012-11-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
5KHX
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BU of 5khx by Molmil
Crystal structure of JAK1 in complex with PF-4950736
分子名称: Tyrosine-protein kinase JAK1, ~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
著者Han, S, Caspers, N.L.
登録日2016-06-16
公開日2016-11-09
最終更新日2018-05-16
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system.
Acta Crystallogr F Struct Biol Commun, 72, 2016
6BBU
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BU of 6bbu by Molmil
Crystal Structure of JAK1 in complex with compound 25
分子名称: N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK1
著者Han, S.
登録日2017-10-19
公開日2018-01-17
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.
J. Med. Chem., 61, 2018
6BBV
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BU of 6bbv by Molmil
Crystal Structure of JAK2 in complex with compound 25
分子名称: N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK2
著者Han, S.
登録日2017-10-19
公開日2018-01-17
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.
J. Med. Chem., 61, 2018
5KHW
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BU of 5khw by Molmil
Crystal structure of JAK1 in complex with ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Tyrosine-protein kinase JAK1
著者Han, S, Caspers, N.L.
登録日2016-06-16
公開日2016-11-09
最終更新日2018-04-18
実験手法X-RAY DIFFRACTION (2.47 Å)
主引用文献Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system.
Acta Crystallogr F Struct Biol Commun, 72, 2016
8W3W
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BU of 8w3w by Molmil
Crystal structure of IRAK4 in complex with compound 4
分子名称: 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4
著者Han, S, Knafels, J.D.
登録日2024-02-22
公開日2024-05-01
実験手法X-RAY DIFFRACTION (1.976 Å)
主引用文献In Retrospect: Root-Cause Analysis of Structure-Activity Relationships in IRAK4 Inhibitor Zimlovisertib (PF-06650833).
Acs Med.Chem.Lett., 15, 2024
8W3X
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BU of 8w3x by Molmil
Crystal structure of IRAK4 in complex with compound 6
分子名称: 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4
著者Han, S, Knafels, J.D.
登録日2024-02-22
公開日2024-05-01
実験手法X-RAY DIFFRACTION (1.765 Å)
主引用文献In Retrospect: Root-Cause Analysis of Structure-Activity Relationships in IRAK4 Inhibitor Zimlovisertib (PF-06650833).
Acs Med.Chem.Lett., 15, 2024
1KNF
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BU of 1knf by Molmil
Crystal Structure of 2,3-dihydroxybiphenyl 1,2-dioxygenase Complexed with 3-methyl Catechol under Anaerobic Condition
分子名称: 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE, 3-METHYLCATECHOL, FE (II) ION, ...
著者Han, S, Bolin, J.T.
登録日2001-12-18
公開日2002-03-27
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Molecular basis for the stabilization and inhibition of 2, 3-dihydroxybiphenyl 1,2-dioxygenase by t-butanol.
J.Biol.Chem., 273, 1998
1KMY
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Crystal Structure of 2,3-dihydroxybiphenyl 1,2-dioxygenase Complexed with 2,3-dihydroxybiphenyl under Anaerobic Condition
分子名称: 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE, BIPHENYL-2,3-DIOL, FE (II) ION, ...
著者Han, S, Bolin, J.T.
登録日2001-12-17
公開日2002-02-20
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Molecular basis for the stabilization and inhibition of 2, 3-dihydroxybiphenyl 1,2-dioxygenase by t-butanol.
J.Biol.Chem., 273, 1998

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