7ADN
 
 | | apo tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant | | 分子名称: | FORMIC ACID, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Nguyen, D, You, S, Heine, A, Klebe, G. | | 登録日 | 2020-09-15 | | 公開日 | 2021-06-16 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
|
|
6ZQ2
 | |
6ZR6
 | |
6ZRA
 | |
6ZT2
 | | 17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 3-chloro-2,6-difluorophenol | | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, 3-chloranyl-2,6-bis(fluoranyl)phenol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Badran, M.J, Heine, A, Klebe, G. | | 登録日 | 2020-07-17 | | 公開日 | 2021-07-28 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | 17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 3-chloro-2,6-difluorophenol
To Be Published
|
|
6ZZ2
 | | Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin | | 分子名称: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | | 著者 | Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H. | | 登録日 | 2020-08-03 | | 公開日 | 2021-08-11 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.14885437 Å) | | 主引用文献 | Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin
To Be Published
|
|
7AC9
 | | Thrombin in complex with D-arginine (j77) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-ARGININE, DIMETHYL SULFOXIDE, ... | | 著者 | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | | 登録日 | 2020-09-10 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.393 Å) | | 主引用文献 | Thrombin in complex with D-arginine (j77)
To be published
|
|
7ADG
 | | Cocktail experiment G: fragments 216 and 338 at 90 mM concentration in complex with Endothiapepsin | | 分子名称: | 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H. | | 登録日 | 2020-09-14 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.0794636 Å) | | 主引用文献 | Comparison of Cocktail Screening in X-Ray Crystallography vs NMR
To Be Published
|
|
7APM
 | | tRNA-guanine transglycosylase H319C mutant spin-labeled with MTSL. | | 分子名称: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Nguyen, D, Heine, A, Klebe, G. | | 登録日 | 2020-10-18 | | 公開日 | 2020-10-28 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance.
Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
7APL
 | |
6ZN0
 | | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with isonicotinamidine | | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, ISONICOTINAMIDINE, ... | | 著者 | Oebbeke, M, Heine, A, Klebe, G. | | 登録日 | 2020-07-06 | | 公開日 | 2020-12-09 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.59 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
|
|
7AZV
 | |
7AXY
 | |
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 | 2024-10-16 | | 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
|
|
7AXT
 | |
7AXW
 | |
7AYW
 | |
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
|
|
4YU1
 | |
4YS1
 | | Human Aldose Reductase complexed with a ligand with an IDD structure (2) at 1.07 A. | | 分子名称: | 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Rechlin, C, Heine, A, Klebe, G. | | 登録日 | 2015-03-16 | | 公開日 | 2016-03-23 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | Price for Opening the Transient Specificity Pocket in Human Aldose Reductase upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis.
ACS Chem. Biol., 12, 2017
|
|
1Y3U
 | | TRYPSIN INHIBITOR COMPLEX | | 分子名称: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ISOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, CALCIUM ION, Trypsin, ... | | 著者 | Fokkens, J, Obst, U, Heine, A, Diederich, F, Klebe, G. | | 登録日 | 2004-11-26 | | 公開日 | 2005-12-06 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structural and Thermodynamic Characterisation of Protein-Inhibitor-Complexes of Thrombin and Trypsin Inhibitors
To be Published
|
|
1Y3W
 | | TRYPSIN INHIBITOR COMPLEX | | 分子名称: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, CALCIUM ION, Trypsinogen, ... | | 著者 | Fokkens, J, Klebe, G. | | 登録日 | 2004-11-26 | | 公開日 | 2005-12-06 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates.
Angew.Chem.Int.Ed.Engl., 45, 2006
|
|
1Y5A
 | | Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant | | 分子名称: | 2-O-{4-[AMINO(IMINO)METHYL]PHENYL}-5-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL, CALCIUM ION, GLYCEROL, ... | | 著者 | Di Fenza, A, Heine, A, Klebe, G. | | 登録日 | 2004-12-02 | | 公開日 | 2005-12-13 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions
Chemmedchem, 2, 2007
|
|
1Y5B
 | | Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant | | 分子名称: | 2,5-BIS-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL, CALCIUM ION, IMIDAZOLE, ... | | 著者 | Di Fenza, A, Heine, A, Klebe, G. | | 登録日 | 2004-12-02 | | 公開日 | 2005-12-13 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions
Chemmedchem, 2, 2007
|
|
1Y3V
 | | Trypsin Inhibitor Complex | | 分子名称: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1-CYCLOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, CALCIUM ION, Trypsin, ... | | 著者 | Fokkens, J, Klebe, G. | | 登録日 | 2004-11-26 | | 公開日 | 2005-12-06 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates.
Angew.Chem.Int.Ed.Engl., 45, 2006
|
|
