1YP9
 
 | | Trypsin Inhibitor Complex | | 分子名称: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL)-1-BENZYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROZILIN-4-YL-BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | 著者 | Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G. | | 登録日 | 2005-01-31 | | 公開日 | 2006-01-17 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.1 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
|
|
1YPJ
 | | Thrombin Inhibitor Complex | | 分子名称: | (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL)-4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C]PYRROL-1-YL}-BENZAMIDINE, Hirudin, Thrombin heavy chain, ... | | 著者 | Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G. | | 登録日 | 2005-01-31 | | 公開日 | 2006-01-17 | | 最終更新日 | 2017-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.78 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
|
|
25C8
 | |
6GBT
 | | 17beta-hydroxysteroid dehydrogenase type 14 Mutant Y253A in complex with a non-steroidal inhibitor | | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, DIMETHYL SULFOXIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Badran, M, Klebe, G, Heine, A, Marchais-Oberwinkler, S. | | 登録日 | 2018-04-16 | | 公開日 | 2019-04-24 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | 17beta Hydroxysteroid Dehydrogenase type 14 mutant C255A in complex with non-steroidal inhibitor
To Be Published
|
|
2XHG
 | | Crystal Structure of the Epimerization Domain from the Initiation Module of Tyrocidine Biosynthesis | | 分子名称: | GLYCEROL, SODIUM ION, TYROCIDINE SYNTHETASE A | | 著者 | Samel, S.-A, Heine, A, Marahiel, M.A, Essen, L.-O. | | 登録日 | 2010-06-15 | | 公開日 | 2011-07-06 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structure of the Epimerization Domain of Tyrocidine Synthetase A
Acta Crystallogr.,Sect.D, 70, 2014
|
|
35C8
 | |
2SOC
 | |
3EDG
 | |
3EDI
 | |
3EDH
 | |
6RKQ
 | | Crystal Structure of TGT in complex with N2-methyl-8-(prop-1-yn-1-yl)-3H,7H,8H-imidazo[4,5-g]quinazoline-2,6-diamine | | 分子名称: | (8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Hassaan, E, Heine, A, Klebe, G. | | 登録日 | 2019-04-30 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.665 Å) | | 主引用文献 | Fragment Screening Hit Draws Attention to a Novel Transient Pocket Adjacent to the Recognition Site of the tRNA-Modifying Enzyme TGT.
J.Med.Chem., 63, 2020
|
|
6RKT
 | | Crystal Structure of TGT in complex with N2-methyl-1H,7H,8H-imidazo[4,5-g]quinazoline-2,6-diamine | | 分子名称: | DIMETHYL SULFOXIDE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Hassaan, E, Heine, A, Klebe, G. | | 登録日 | 2019-04-30 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.746 Å) | | 主引用文献 | Fragment Screening Hit Draws Attention to a Novel Transient Pocket Adjacent to the Recognition Site of the tRNA-Modifying Enzyme TGT.
J.Med.Chem., 63, 2020
|
|
5SAK
 | | Endothiapepsin in complex with compound FU5-1 | | 分子名称: | (1Z,3Z)-3-(2-phenylhydrazinylidene)-2,3-dihydro-1H-isoindol-1-imine, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
|
|
5SAQ
 | | Endothiapepsin in complex with compound FU58-3 | | 分子名称: | 2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethan-1-ol, Endothiapepsin, GLYCEROL | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (1.02 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
|
|
5SAR
 | | Endothiapepsin in complex with compound FU290-1 | | 分子名称: | (1,4-phenylene)bis(methylene) dicarbamimidothioate, Endothiapepsin | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (0.98 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
|
|
5SAO
 | | Endothiapepsin in complex with compound FU58-1 | | 分子名称: | 1,2-ETHANEDIOL, 6-[(8R)-2-({[(3,5-dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]pyrimidin-4-amine, Endothiapepsin, ... | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
|
|
5SAL
 | | Endothiapepsin in complex with compound FU5-2 | | 分子名称: | (1Z)-1-imino-1H-isoindol-3-amine, DIMETHYL SULFOXIDE, Endothiapepsin | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
|
|
5SAT
 | | Endothiapepsin in complex with compound FU66-1 | | 分子名称: | Endothiapepsin, GLYCEROL, N-cyclopropyl-6-(furan-2-yl)-2-hydroxy-N-[(pyridin-2-yl)methyl]pyridine-3-carboxamide | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
|
|
5SAN
 | | Endothiapepsin in complex with compound FU5-4 | | 分子名称: | (2Z)-2-(3-amino-1H-isoindol-1-ylidene)hydrazine-1-carboximidamide, Endothiapepsin, GLYCEROL | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
|
|
5SAM
 | | Endothiapepsin in complex with compound FU5-3 | | 分子名称: | 3-amino-1H-isoindol-1-one, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
|
|
5SAS
 | | Endothiapepsin in complex with compound FU290-2 | | 分子名称: | (1R)-1-(4-chlorophenyl)ethyl carbamimidothioate, BROMIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
|
|
5SAP
 | | Endothiapepsin in complex with compound FU58-2 | | 分子名称: | (8S)-5-(2-aminopyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide, 1,2-ETHANEDIOL, Endothiapepsin, ... | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
|
|
5OK3
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp241 and Fasudil | | 分子名称: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, cAMP-dependent protein kinase catalytic subunit alpha | | 著者 | Mueller, J.M, Heine, A, Klebe, G. | | 登録日 | 2017-07-25 | | 公開日 | 2018-08-08 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.588 Å) | | 主引用文献 | Diamondoid Amino Acid-Based Peptide Kinase A Inhibitor Analogues.
Chemmedchem, 14, 2019
|
|
5OL3
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and RKp117 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, ... | | 著者 | Mueller, J.M, Heine, A, Klebe, G. | | 登録日 | 2017-07-26 | | 公開日 | 2018-08-29 | | 最終更新日 | 2019-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
|
|
5OUS
 | |
