7AZV
 
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7AXY
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7AXV
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 5-isoquinolinesulfonic acid 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 | 2020-11-10 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
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7AXT
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7AXW
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7AYW
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7B1U
 | | Crystal structure of a shortened IpgC variant in complex with 3-(3,4-difluorophenyl)-1H,4H,6H,7H-imidazo[2,1-c][1,2,4]triazine | | 分子名称: | 3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine, CHLORIDE ION, Chaperone protein IpgC, ... | | 著者 | Gardonyi, M, Heine, A, Klebe, G. | | 登録日 | 2020-11-25 | | 公開日 | 2021-12-08 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Crystal structure of a shortened IpgC variant in complex with 3-(3,4-difluorophenyl)-1H,4H,6H,7H-imidazo[2,1-c][1,2,4]triazine
To be published
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7B2I
 | | Heterodimeric tRNA-Guanine Transglycosylase from mouse | | 分子名称: | CITRIC ACID, DI(HYDROXYETHYL)ETHER, HEXAETHYLENE GLYCOL, ... | | 著者 | Sebastiani, M, Heine, A, Reuter, K. | | 登録日 | 2020-11-27 | | 公開日 | 2021-12-08 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase.
Acs Chem.Biol., 17, 2022
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1XL5
 | | HIV-1 Protease in complex with amidhyroxysulfone | | 分子名称: | CHLORIDE ION, N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE, PROTEASE RETROPEPSIN | | 著者 | Boettcher, J, Specker, E, Heine, A, Klebe, G. | | 登録日 | 2004-09-30 | | 公開日 | 2005-06-07 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | An Old Target Revisited: Two New Privileged Skeletons and an Unexpected Binding Mode For HIV-Protease Inhibitors
Angew.Chem.Int.Ed.Engl., 44, 2005
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1XL2
 | | HIV-1 Protease in complex with pyrrolidinmethanamine | | 分子名称: | CHLORIDE ION, GLYCEROL, N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUTYL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]ACETAMIDE, ... | | 著者 | Boettcher, J, Specker, E, Heine, A, Klebe, G. | | 登録日 | 2004-09-30 | | 公開日 | 2005-06-07 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | An Old Target Revisited: Two New Privileged Skeletons and an Unexpected Binding Mode For HIV-Protease Inhibitors
Angew.Chem.Int.Ed.Engl., 44, 2005
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7BAQ
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7BAR
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7BB0
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24) | | 分子名称: | (R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | 著者 | Oebbeke, M, Mueller, J, Glinca, S, Heine, A, Klebe, G. | | 登録日 | 2020-12-16 | | 公開日 | 2022-01-12 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24)
To Be Published
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7QB2
 | | Pim1 in complex with (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide | | 分子名称: | 4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Pimtide, ... | | 著者 | Hochban, P.M.M, Heine, A, Diederich, W.E. | | 登録日 | 2021-11-18 | | 公開日 | 2022-11-30 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.53 Å) | | 主引用文献 | Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
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7QFM
 | | Pim1 in complex with (E)-4-((2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide | | 分子名称: | 4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Pimtide, ... | | 著者 | Hochban, P.M.M, Heine, A, Diederich, W.E. | | 登録日 | 2021-12-06 | | 公開日 | 2022-12-21 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
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7NL8
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7NHW
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8OZ2
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8P2R
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7PFZ
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4RPQ
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4UD9
 | | Thrombin in complex with 5-chlorothiophene-2-carboxamide | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-CHLORO-2-THIOPHENECARBOXAMIDE, ... | | 著者 | Ruehmann, E, Heine, A, Klebe, G. | | 登録日 | 2014-12-09 | | 公開日 | 2015-08-26 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.124 Å) | | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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4UE7
 | | Thrombin in complex with 1-amidinopiperidine | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Ruehmann, E, Heine, A, Klebe, G. | | 登録日 | 2014-12-16 | | 公開日 | 2015-08-26 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.129 Å) | | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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4UFF
 | | Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl- propanamide | | 分子名称: | (2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | | 著者 | Ruehmann, E, Heine, A, Klebe, G. | | 登録日 | 2015-03-16 | | 公開日 | 2016-01-27 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures.
Chemmedchem, 11, 2016
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4UEH
 | | Thrombin in complex with benzamidine | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZAMIDINE, GLYCEROL, ... | | 著者 | Ruehmann, E, Heine, A, Klebe, G. | | 登録日 | 2014-12-17 | | 公開日 | 2015-08-26 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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