PDB: 969 件ウェブページステータス検索Chemie searchBIRD

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6YNA	Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77, soaked) 分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... 著者 Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. 登録日 2020-04-13 公開日 2020-10-14 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.47 Å) 主引用文献 Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
6YQK	Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative (soaked) 分子名称: 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha 著者 Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. 登録日 2020-04-17 公開日 2020-10-14 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.67 Å) 主引用文献 Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
6YNT	Crystal structure of the cAMP-dependent protein kinase A in complex with aminofasudil and PKI (5-24) 分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, ... 著者 Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. 登録日 2020-04-14 公開日 2020-10-14 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.52 Å) 主引用文献 Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
1R1O	Amino Acid Sulfonamides as Transition-State Analogue Inhibitors of Arginase 分子名称: Arginase 1, MANGANESE (II) ION, S-[2-(AMINOSULFONYL)ETHYL]-D-CYSTEINE 著者 Cama, E, Shin, H, Christianson, D.W. 登録日 2003-09-24 公開日 2003-10-28 最終更新日 2024-02-14 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Design of Amino Acid Sulfonamides as Transition-State Analogue Inhibitors of Arginase J.Am.Chem.Soc., 125, 2003
1REK	Crystal structure of cAMP-dependent protein kinase complexed with balanol analog 8 分子名称: 3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXY-5-METHOXYBENZOYL)BENZOATE, PENTANAL, cAMP-dependent protein kinase, ... 著者 Akamine, P, Madhusudan, Brunton, L.L, Ou, H.D, Canaves, J.M, Xuong, N.H, Taylor, S.S. 登録日 2003-11-06 公開日 2004-02-24 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Balanol analogues probe specificity determinants and the conformational malleability of the cyclic 3',5'-adenosine monophosphate-dependent protein kinase catalytic subunit Biochemistry, 43, 2004
6YPS	Crystal structure of the cAMP-dependent protein kinase A in complex with 4-hydroxybenzamidine 分子名称: 4-oxidanylbenzenecarboximidamide, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha 著者 Oebbeke, M, Siefker, C, Heine, A, Klebe, G. 登録日 2020-04-16 公開日 2020-12-09 最終更新日 2020-12-30 実験手法 X-RAY DIFFRACTION (1.35 Å) 主引用文献 Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
1RE8	Crystal structure of cAMP-dependent protein kinase complexed with balanol analog 2 分子名称: 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZOYL)BENZOATE, N-OCTANE, cAMP-dependent protein kinase, ... 著者 Akamine, P, Madhusudan, Brunton, L.L, Ou, H.D, Canaves, J.M, Xuong, N.H, Taylor, S.S. 登録日 2003-11-06 公開日 2004-02-24 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Balanol analogues probe specificity determinants and the conformational malleability of the cyclic 3',5'-adenosine monophosphate-dependent protein kinase catalytic subunit Biochemistry, 43, 2004
3NOX	Crystal structure of human DPP-IV in complex with Sa-(+)-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl)(morpholino)methanone 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, Dipeptidyl-peptidase 4 (CD26, ... 著者 Klei, H.E. 登録日 2010-06-25 公開日 2010-08-11 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (2.338 Å) 主引用文献 Discovery of 6-(Aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carboxamides as Potent, Selective Dipeptidyl Peptidase-4 (DPP4) Inhibitors. J.Med.Chem., 53, 2010
6Y8C	Crystal structure of the cAMP-dependent protein kinase A cocrystallized with ATP and PKI (5-24) 分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, DIMETHYL SULFOXIDE, ... 著者 Oebbeke, M, Heine, A, Klebe, G. 登録日 2020-03-04 公開日 2020-09-30 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.76 Å) 主引用文献 A crystallographic study of cAMP-dependent protein kinase A in complex with different Fasudil-derivatives To Be Published
6YNC	Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (soaked) 分子名称: cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-methylisoquinoline-5-sulfonamide 著者 Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. 登録日 2020-04-13 公開日 2020-10-14 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
6YQI	Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide (soaked) 分子名称: cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide 著者 Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. 登録日 2020-04-17 公開日 2020-10-14 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.42 Å) 主引用文献 Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
6YNB	Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with short-chain Fasudil-derivative N-(2-aminoethyl)isoquinoline-5-sulfonamide (soaked) 分子名称: DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... 著者 Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. 登録日 2020-04-13 公開日 2020-10-14 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.72 Å) 主引用文献 Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
6YNR	Crystal structure of the cAMP-dependent protein kinase A in complex with 1,7-Naphthyridin-8-amine (soaked) and PKI (5-24) 分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,7-naphthyridin-8-amine, DIMETHYL SULFOXIDE, ... 著者 Oebbeke, M, Heine, A, Klebe, G. 登録日 2020-04-14 公開日 2020-10-14 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
6Y0B	Crystal structure of the cAMP-dependent protein kinase A cocrystallized with quinazolin-4-amine and PKI (5-24) 分子名称: DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ... 著者 Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. 登録日 2020-02-07 公開日 2021-02-17 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.71 Å) 主引用文献 Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
6Y05	Crystal structure of the cAMP-dependent protein kinase A cocrystallized with adenine and PKI (5-24) 分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ADENINE, ... 著者 Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. 登録日 2020-02-06 公開日 2021-02-17 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
6Y2U	Crystal structure of the cAMP-dependent protein kinase A cocrystallized with aminofasudil and PKI (5-24) 分子名称: 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha 著者 Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. 登録日 2020-02-17 公開日 2021-03-31 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.93 Å) 主引用文献 Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
6Y89	Crystal structure of the cAMP-dependent protein kinase A cocrystallized with Methyl 5-isoquinolinecarboxylate and PKI (5-24) 分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, METHANOL, ... 著者 Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. 登録日 2020-03-04 公開日 2021-03-31 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.56 Å) 主引用文献 Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
3MOF	The structure of rat cytosolic PEPCK mutant A467G in complex with oxalate and GTP 分子名称: 1,2-ETHANEDIOL, GUANOSINE-5'-TRIPHOSPHATE, MANGANESE (II) ION, ... 著者 Johnson, T.A, Holyoak, T. 登録日 2010-04-22 公開日 2010-06-02 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 Increasing the conformational entropy of the Omega-loop lid domain in phosphoenolpyruvate carboxykinase impairs catalysis and decreases catalytic fidelity . Biochemistry, 49, 2010
6YOU	Crystal structure of the cAMP-dependent protein kinase A in complex with Pyrido[3,2-d]pyrimidin-4-amine (soaked) 分子名称: cAMP-dependent protein kinase catalytic subunit alpha, pyrido[3,2-d]pyrimidin-4-amine 著者 Oebbeke, M, Heine, A, Klebe, G. 登録日 2020-04-15 公開日 2021-04-28 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.73 Å) 主引用文献 Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
6YPP	Crystal structure of the cAMP-dependent protein kinase A cocrystallized with PKI (5-24). Soaking of aminofasudil and displacing it with the fragment isoquinoline. 分子名称: ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha 著者 Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. 登録日 2020-04-16 公開日 2021-04-28 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 Fluorescence-based displacement experiments To Be Published
6YOT	Crystal structure of the cAMP-dependent protein kinase A cocrystallized with N,N-dimethylisoquinoline-5-sulfonamide and PKI (5-24) 分子名称: cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N},~{N}-dimethylisoquinoline-5-sulfonamide 著者 Oebbeke, M, Heine, A, Klebe, G. 登録日 2020-04-15 公開日 2021-04-28 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.96 Å) 主引用文献 Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
1T4P	Arginase-dehydro-ABH complex 分子名称: Arginase 1, MANGANESE (II) ION, [(1E,5S)-5-AMINO-5-CARBOXYPENT-1-ENYL](TRIHYDROXY)BORATE(1-) 著者 Cama, E, Pethe, S, Boucher, J.-L, Han, S, Emig, F.A, Ash, D.E, Viola, R.E, Mansuy, D, Christianson, D.W. 登録日 2004-04-30 公開日 2005-04-12 最終更新日 2024-02-14 実験手法 X-RAY DIFFRACTION (2.6 Å) 主引用文献 Inhibitor coordination interactions in the binuclear manganese cluster of arginase Biochemistry, 43, 2004
1T4S	arginase-L-valine complex 分子名称: Arginase 1, MANGANESE (II) ION, VALINE 著者 Cama, E, Pethe, S, Boucher, J.-L, Shoufa, H, Emig, F.A, Ash, D.E, Viola, R.E, Mansuy, D, Christianson, D.W. 登録日 2004-04-30 公開日 2004-10-12 最終更新日 2024-02-14 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Inhibitor coordination interactions in the binuclear manganese cluster of arginase Biochemistry, 43, 2004
6Z08	Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-Nitrophenol 分子名称: P-NITROPHENOL, cAMP-dependent protein kinase catalytic subunit alpha 著者 Oebbeke, M, Siefker, C, Heine, A, Klebe, G. 登録日 2020-05-08 公開日 2020-12-09 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.49 Å) 主引用文献 Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
3O7L	Crystal Structure of phospholamban (1-19):PKA C-subunit:AMP-PNP:Mg2+ complex 分子名称: Cardiac phospholamban, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... 著者 Cheng, C.Y, Taylor, S.S. 登録日 2010-07-30 公開日 2010-10-06 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Dynamics connect substrate recognition to catalysis in protein kinase A. Nat.Chem.Biol., 6, 2010

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