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2ZTH
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BU of 2zth by Molmil
Crystal structure of holo form of rat catechol-o-methyltransferase
Descriptor: Catechol O-methyltransferase, MAGNESIUM ION, S-ADENOSYLMETHIONINE
Authors:Tsuji, E.
Deposit date:2008-10-01
Release date:2009-01-13
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structures of the Apo and Holo form of rat catechol-O-methyltransferase
J.Struct.Biol., 165, 2009
2ZLB
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BU of 2zlb by Molmil
Crystal structure of APO form of rat catechol-O-methyltransferase
Descriptor: Catechol O-methyltransferase, SULFATE ION
Authors:Tsuji, E.
Deposit date:2008-04-04
Release date:2008-10-07
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structures of the Apo and Holo form of rat catechol-O-methyltransferase
J.Struct.Biol., 165, 2009
2ZVJ
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BU of 2zvj by Molmil
Crystal structures of rat Catechol-O-Methyltransferase complexed with coumarine-based inhibitor
Descriptor: 7,8-dihydroxy-4-phenyl-2H-chromen-2-one, Catechol O-methyltransferase, MAGNESIUM ION, ...
Authors:Tsuji, E.
Deposit date:2008-11-07
Release date:2009-01-06
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structures of rat catechol-O-methyltransferase complexed with coumarine-based inhibitor
Biochem.Biophys.Res.Commun., 378, 2009
3ACJ
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BU of 3acj by Molmil
Crystal structure of imidazo pyrimidine derivative bound to the kinase domain of human LCK, (Auto-phosphorylated on TYR394)
Descriptor: 7-(3,4-dimethoxyphenyl)-5-(ethylsulfanyl)imidazo[1,2-c]pyrimidine, DIMETHYL SULFOXIDE, Proto-oncogene tyrosine-protein kinase LCK, ...
Authors:Tsuji, E.
Deposit date:2010-01-05
Release date:2010-06-30
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Ab initio fragment molecular orbital study of ligand binding to leukocyte-specific protein tyrosine (LCK) kinase
To be Published
3A7E
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BU of 3a7e by Molmil
Crystal structure of human COMT complexed with SAM and 3,5-dinitrocatechol
Descriptor: 3,5-DINITROCATECHOL, Catechol O-methyltransferase, MAGNESIUM ION, ...
Authors:Tsuji, E.
Deposit date:2009-09-26
Release date:2010-09-15
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Hit to Lead: Comprehensive Strategy of de novo Scaffold Generation by FBDD. Part 1: In silico Fragments Linking and Verification of Spatial Proximity using Inter Ligand NOE Approachs
To be Published
2ZM4
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BU of 2zm4 by Molmil
Crystal structure of imidazo quinoxaline 1 bound to the kinase domain of human LCK, activated form (auto-phosphorylated on TYR394)
Descriptor: DIMETHYL SULFOXIDE, N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine, Proto-oncogene tyrosine-protein kinase LCK, ...
Authors:Tsuji, E.
Deposit date:2008-04-11
Release date:2008-10-14
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The importance of CH/pi hydrogen bonds in rational drug design: An ab initio fragment molecular orbital study to leukocyte-specific protein tyrosine (LCK) kinase
Bioorg.Med.Chem., 16, 2008
2ZM1
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BU of 2zm1 by Molmil
Crystal structure of imidazo pyrazin 1 bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)
Descriptor: DIMETHYL SULFOXIDE, N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine, Proto-oncogene tyrosine-protein kinase LCK, ...
Authors:Tsuji, E.
Deposit date:2008-04-10
Release date:2008-10-14
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The importance of CH/pi hydrogen bonds in rational drug design: An ab initio fragment molecular orbital study to leukocyte-specific protein tyrosine (LCK) kinase
Bioorg.Med.Chem., 16, 2008
3AC1
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BU of 3ac1 by Molmil
Crystal structure of pyrazin derivative bound to the kinase domain of Human LCK, (Auto-phosphorylated on TYR394)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 5-{[(1R,2S)-2-aminocyclohexyl]amino}-3-[(3,5-dimethoxyphenyl)amino]pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, ...
Authors:Tsuji, E.
Deposit date:2009-12-28
Release date:2010-06-30
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Ab initio fragment molecular orbital study of ligand binding to leukocyte-specific protein tyrosine (LCK) kinase
To be Published
3AC5
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BU of 3ac5 by Molmil
Crystal structure of triazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)
Descriptor: 5-{[(1R,2S)-2-aminocyclohexyl]amino}-7-[(3,5-dimethoxyphenyl)amino]-2-(3-hydroxyphenyl)[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide, DIMETHYL SULFOXIDE, Proto-oncogene tyrosine-protein kinase LCK, ...
Authors:Tsuji, E.
Deposit date:2009-12-28
Release date:2010-06-30
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Ab initio molecular orbital study of ligand binding to leukocyte-specific protein tyrosine (LCK) kinase
To be Published
3AC3
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BU of 3ac3 by Molmil
Crystal structure of pyrazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)
Descriptor: 2-[(3,5-dimethoxyphenyl)amino]-5-ethyl-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION
Authors:Tsuji, E.
Deposit date:2009-12-28
Release date:2010-06-30
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Ab initio fragment molecular orbital study of ligand binding to leukocyte-specific protein tyrosine (LCK) kinase
To be Published
3AC2
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BU of 3ac2 by Molmil
Crystal structure of pyrazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(2-amino-2-methylpropyl)amino]-2-[(3,5-dimethoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide, DIMETHYL SULFOXIDE, ...
Authors:Tsuji, E.
Deposit date:2009-12-28
Release date:2010-06-30
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Ab initio fragment molecular orbital study of ligand binding to leukocyte-specific protein tyrosine (LCK) kinase
To be Published
3AC8
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BU of 3ac8 by Molmil
Crystal structure of pyrazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)
Descriptor: 7-[(2-amino-2-methylpropyl)amino]-5-cyclopropyl-2-[(3,5-dimethoxyphenyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION
Authors:Tsuji, E.
Deposit date:2009-12-29
Release date:2010-06-30
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Ab initio fragment molecular orbital study of ligand binding to leukocyte-specific protein tyrosine (LCK) kinase
To be Published
2ZYB
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BU of 2zyb by Molmil
Crystal structure of phenylimidazo pyrazin 2 bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)
Descriptor: N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION
Authors:Tsuji, E.
Deposit date:2009-01-19
Release date:2009-02-03
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:The importance of CH/pi hydrogen bonds in rational drug design: An ab initio fragment molecular orbital study to leukocyte-specific protein tyrosine (LCK) kinase
Bioorg.Med.Chem., 16, 2008
3ACK
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BU of 3ack by Molmil
Crystal structure of Pyrrolo pyrazine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)
Descriptor: 6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine, DIMETHYL SULFOXIDE, Proto-oncogene tyrosine-protein kinase LCK, ...
Authors:Tsuji, E.
Deposit date:2010-01-05
Release date:2010-06-30
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Ab initio fragment molecular orbital study of ligand binding to leukocyte-specific protein tyrosine (LCK) kinase
To be Published
3AD4
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BU of 3ad4 by Molmil
Crystal Structure of Methoxy Benzofuran Derivative bound to the Kinase domain of human LCK, (auto-phosphorylated on TYR394)
Descriptor: (4-chlorophenyl)(5-methoxy-1-benzofuran-2-yl)methanone, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ...
Authors:Tsuji, E.
Deposit date:2010-01-14
Release date:2011-01-19
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Ab initio fragment molecular orbital study of ligand binding to leukocyte-specific protein tyrosine (LCK) kinase
To be Published
3AC4
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BU of 3ac4 by Molmil
Crystal structure of triazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)
Descriptor: 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide, DIMETHYL SULFOXIDE, Proto-oncogene tyrosine-protein kinase LCK, ...
Authors:Tsuji, E.
Deposit date:2009-12-28
Release date:2010-06-30
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Ab initio fragment molecular orbital study of ligand binding to leukocyte-specific protein tyrosine (LCK) kinase
To be Published
3AD6
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BU of 3ad6 by Molmil
Crystal structure of Pyrazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)
Descriptor: 7-[(cyclopropylmethyl)amino]-2-[(4-methoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide, DIMETHYL SULFOXIDE, Proto-oncogene tyrosine-protein kinase LCK, ...
Authors:Tsuji, E.
Deposit date:2010-01-14
Release date:2011-01-19
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Ab initio fragment molecular orbital study of ligand binding to leukocyte-specific protein tyrosine (LCK) kinase
To be Published
3AD5
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BU of 3ad5 by Molmil
Crystal structure of Triazolone derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-[4-(benzyloxy)phenyl]-5-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, DIMETHYL SULFOXIDE, ...
Authors:Tsuji, E.
Deposit date:2010-01-14
Release date:2011-01-19
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Ab initio fragment molecular orbital study of ligand binding to leukocyte-specific protein tyrosine (LCK) kinase
To be Published
3A7D
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BU of 3a7d by Molmil
Crystal Structures of rat Catechol-O-Methyltransferase complexed with new bi-substrate type inhibitor
Descriptor: 5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]adenosine, Catechol O-methyltransferase, MAGNESIUM ION, ...
Authors:Tsuji, E.
Deposit date:2009-09-26
Release date:2010-09-15
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Hit to Lead: Comprehensive Strategy of de novo Scaffold Generation by FBDD. Part 2: Ligand Fishing using Mass Spectrometry by Detection of Ligand-Protein Non-Covalent Complex after Matrix Click Chemistry
To be Published

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