1YP9
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![BU of 1yp9 by Molmil](/molmil-images/mine/1yp9) | Trypsin Inhibitor Complex | Descriptor: | (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, ... | Authors: | Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G. | Deposit date: | 2005-01-31 | Release date: | 2006-01-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates Angew.Chem.Int.Ed.Engl., 45, 2006
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1YPJ
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![BU of 1ypj by Molmil](/molmil-images/mine/1ypj) | Thrombin Inhibitor Complex | Descriptor: | (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, ... | Authors: | Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G. | Deposit date: | 2005-01-31 | Release date: | 2006-01-17 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates Angew.Chem.Int.Ed.Engl., 45, 2006
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25C8
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![BU of 25c8 by Molmil](/molmil-images/mine/25c8) | CATALYTIC ANTIBODY 5C8, FAB-HAPTEN COMPLEX | Descriptor: | IGG 5C8, N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM ION | Authors: | Gruber, K, Wilson, I.A. | Deposit date: | 1998-03-18 | Release date: | 1999-03-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for antibody catalysis of a disfavored ring closure reaction. Biochemistry, 38, 1999
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6GBT
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![BU of 6gbt by Molmil](/molmil-images/mine/6gbt) | 17beta-hydroxysteroid dehydrogenase type 14 Mutant Y253A in complex with a non-steroidal inhibitor | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, DIMETHYL SULFOXIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Badran, M, Klebe, G, Heine, A, Marchais-Oberwinkler, S. | Deposit date: | 2018-04-16 | Release date: | 2019-04-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 17beta Hydroxysteroid Dehydrogenase type 14 mutant C255A in complex with non-steroidal inhibitor To Be Published
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2XHG
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![BU of 2xhg by Molmil](/molmil-images/mine/2xhg) | Crystal Structure of the Epimerization Domain from the Initiation Module of Tyrocidine Biosynthesis | Descriptor: | GLYCEROL, SODIUM ION, TYROCIDINE SYNTHETASE A | Authors: | Samel, S.-A, Heine, A, Marahiel, M.A, Essen, L.-O. | Deposit date: | 2010-06-15 | Release date: | 2011-07-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of the Epimerization Domain of Tyrocidine Synthetase A Acta Crystallogr.,Sect.D, 70, 2014
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35C8
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![BU of 35c8 by Molmil](/molmil-images/mine/35c8) | CATALYTIC ANTIBODY 5C8, FAB-INHIBITOR COMPLEX | Descriptor: | IGG 5C8, N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE | Authors: | Gruber, K, Wilson, I.A. | Deposit date: | 1998-03-18 | Release date: | 1999-03-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for antibody catalysis of a disfavored ring closure reaction. Biochemistry, 38, 1999
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2SOC
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![BU of 2soc by Molmil](/molmil-images/mine/2soc) | |
3EDG
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![BU of 3edg by Molmil](/molmil-images/mine/3edg) | |
3EDI
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![BU of 3edi by Molmil](/molmil-images/mine/3edi) | |
3EDH
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![BU of 3edh by Molmil](/molmil-images/mine/3edh) | |
6RKQ
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![BU of 6rkq by Molmil](/molmil-images/mine/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 | Descriptor: | (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, ... | Authors: | Hassaan, E, Heine, A, Klebe, G. | Deposit date: | 2019-04-30 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.665 Å) | Cite: | 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
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6RKT
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![BU of 6rkt by Molmil](/molmil-images/mine/6rkt) | Crystal Structure of TGT in complex with N2-methyl-1H,7H,8H-imidazo[4,5-g]quinazoline-2,6-diamine | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Hassaan, E, Heine, A, Klebe, G. | Deposit date: | 2019-04-30 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.746 Å) | Cite: | 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
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5SAK
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![BU of 5sak by Molmil](/molmil-images/mine/5sak) | Endothiapepsin in complex with compound FU5-1 | Descriptor: | (1Z,3Z)-3-(2-phenylhydrazinylidene)-2,3-dihydro-1H-isoindol-1-imine, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | Deposit date: | 2021-05-28 | Release date: | 2021-09-01 | Last modified: | 2021-09-29 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking. Acta Crystallogr D Struct Biol, 77, 2021
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5SAQ
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![BU of 5saq by Molmil](/molmil-images/mine/5saq) | Endothiapepsin in complex with compound FU58-3 | Descriptor: | 2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethan-1-ol, Endothiapepsin, GLYCEROL | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | Deposit date: | 2021-05-28 | Release date: | 2021-09-01 | Last modified: | 2021-09-29 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking. Acta Crystallogr D Struct Biol, 77, 2021
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5SAR
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![BU of 5sar by Molmil](/molmil-images/mine/5sar) | Endothiapepsin in complex with compound FU290-1 | Descriptor: | (1,4-phenylene)bis(methylene) dicarbamimidothioate, Endothiapepsin | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | Deposit date: | 2021-05-28 | Release date: | 2021-09-01 | Last modified: | 2021-09-29 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking. Acta Crystallogr D Struct Biol, 77, 2021
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5SAO
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![BU of 5sao by Molmil](/molmil-images/mine/5sao) | Endothiapepsin in complex with compound FU58-1 | Descriptor: | 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, ... | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | Deposit date: | 2021-05-28 | Release date: | 2021-09-01 | Last modified: | 2021-09-29 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking. Acta Crystallogr D Struct Biol, 77, 2021
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5SAL
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![BU of 5sal by Molmil](/molmil-images/mine/5sal) | Endothiapepsin in complex with compound FU5-2 | Descriptor: | (1Z)-1-imino-1H-isoindol-3-amine, DIMETHYL SULFOXIDE, Endothiapepsin | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | Deposit date: | 2021-05-28 | Release date: | 2021-09-01 | Last modified: | 2021-09-29 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking. Acta Crystallogr D Struct Biol, 77, 2021
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5SAT
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![BU of 5sat by Molmil](/molmil-images/mine/5sat) | Endothiapepsin in complex with compound FU66-1 | Descriptor: | Endothiapepsin, GLYCEROL, N-cyclopropyl-6-(furan-2-yl)-2-hydroxy-N-[(pyridin-2-yl)methyl]pyridine-3-carboxamide | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | Deposit date: | 2021-05-28 | Release date: | 2021-09-01 | Last modified: | 2021-09-29 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking. Acta Crystallogr D Struct Biol, 77, 2021
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5SAN
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![BU of 5san by Molmil](/molmil-images/mine/5san) | Endothiapepsin in complex with compound FU5-4 | Descriptor: | (2Z)-2-(3-amino-1H-isoindol-1-ylidene)hydrazine-1-carboximidamide, Endothiapepsin, GLYCEROL | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | Deposit date: | 2021-05-28 | Release date: | 2021-09-01 | Last modified: | 2021-09-29 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking. Acta Crystallogr D Struct Biol, 77, 2021
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5SAM
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![BU of 5sam by Molmil](/molmil-images/mine/5sam) | Endothiapepsin in complex with compound FU5-3 | Descriptor: | 3-amino-1H-isoindol-1-one, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | Deposit date: | 2021-05-28 | Release date: | 2021-09-01 | Last modified: | 2021-09-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking. Acta Crystallogr D Struct Biol, 77, 2021
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5SAS
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![BU of 5sas by Molmil](/molmil-images/mine/5sas) | Endothiapepsin in complex with compound FU290-2 | Descriptor: | (1R)-1-(4-chlorophenyl)ethyl carbamimidothioate, BROMIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | Deposit date: | 2021-05-28 | Release date: | 2021-09-01 | Last modified: | 2021-09-29 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking. Acta Crystallogr D Struct Biol, 77, 2021
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5SAP
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![BU of 5sap by Molmil](/molmil-images/mine/5sap) | Endothiapepsin in complex with compound FU58-2 | Descriptor: | (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, ... | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | Deposit date: | 2021-05-28 | Release date: | 2021-09-01 | Last modified: | 2021-09-29 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking. Acta Crystallogr D Struct Biol, 77, 2021
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5OK3
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![BU of 5ok3 by Molmil](/molmil-images/mine/5ok3) | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp241 and Fasudil | Descriptor: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2017-07-25 | Release date: | 2018-08-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.588 Å) | Cite: | Diamondoid Amino Acid-Based Peptide Kinase A Inhibitor Analogues. Chemmedchem, 14, 2019
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5OL3
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![BU of 5ol3 by Molmil](/molmil-images/mine/5ol3) | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and RKp117 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, ... | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2017-07-26 | Release date: | 2018-08-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
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5OUS
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![BU of 5ous by Molmil](/molmil-images/mine/5ous) | |