3FB0
| |
3FBO
| |
4FU5
| |
3BHE
| HIV-1 protease in complex with a three armed pyrrolidine derivative | Descriptor: | N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide, Protease | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-11-28 | Release date: | 2008-12-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | HIV-1 protease in complex with a three armed pyrrolidine derivative To be Published
|
|
3FXS
| |
3GC4
| tRNA-guanine transglycosylase in complex with inhibitor | Descriptor: | 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ritschel, T, Heine, A, Klebe, G. | Deposit date: | 2009-02-21 | Release date: | 2009-12-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase Chemmedchem, 4, 2009
|
|
4FRC
| |
3GC5
| tRNA-guanine transglycosylase in complex with 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ritschel, T, Heine, A, Klebe, G. | Deposit date: | 2009-02-21 | Release date: | 2009-12-15 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase Chemmedchem, 4, 2009
|
|
3BGC
| HIV-1 protease in complex with a benzyl decorated oligoamine | Descriptor: | CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide), Protease | Authors: | Boettcher, J, Blum, A, Sammet, B, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-11-26 | Release date: | 2008-09-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors Bioorg.Med.Chem., 16, 2008
|
|
3GE7
| tRNA-guanine transglycosylase in complex with 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ritschel, T, Heine, A, Klebe, G. | Deposit date: | 2009-02-25 | Release date: | 2009-12-15 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase Chemmedchem, 4, 2009
|
|
4FPT
| Carbonic Anhydrase II in complex with ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Di Pizio, A, Heine, A, Klebe, G. | Deposit date: | 2012-06-22 | Release date: | 2013-07-03 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | High resolution crystal structures of Carbonic Anhydrase II in complex with novel sulfamide binders To be Published
|
|
3FXP
| Thermolysin inhibition | Descriptor: | CALCIUM ION, D-glucose, N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-L-lysine, ... | Authors: | Englert, L, Heine, A, Klebe, G. | Deposit date: | 2009-01-21 | Release date: | 2010-02-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Thermolysin in complex with triazolic inhibitor To be Published
|
|
3BC4
| I84V HIV-1 protease in complex with a pyrrolidine diester | Descriptor: | 2-aminoethyl naphthalen-1-ylacetate, DIMETHYL SULFOXIDE, protease | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-11-12 | Release date: | 2008-09-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Targeting the open-flap conformation of HIV-1 protease with pyrrolidine-based inhibitors Chemmedchem, 3, 2008
|
|
5EN4
| Complex of 17-beta-hydroxysteroid dehydrogenase type 14 with inhibitor. | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | Deposit date: | 2015-11-09 | Release date: | 2016-11-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem., 59, 2016
|
|
3BGB
| HIV-1 protease in complex with a isobutyl decorated oligoamine | Descriptor: | CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide], Protease | Authors: | Boettcher, J, Blum, A, Sammet, B, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-11-26 | Release date: | 2008-09-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors Bioorg.Med.Chem., 16, 2008
|
|
3CKT
| HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (orthorombic space group) | Descriptor: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, CHLORIDE ION, Protease | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2008-03-17 | Release date: | 2009-03-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors J.Mol.Biol., 410, 2011
|
|
4FVN
| |
4FVO
| |
3FCQ
| Thermolysin inhibition | Descriptor: | 2-(acetyloxy)-3-methylbenzoic acid, CALCIUM ION, Thermolysin, ... | Authors: | Steuber, H, Englert, L, Silber, K, Heine, A, Klebe, G. | Deposit date: | 2008-11-22 | Release date: | 2009-12-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition. Chemmedchem, 5, 2010
|
|
3F28
| Thermolysin inhibition | Descriptor: | 2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid, CALCIUM ION, Thermolysin, ... | Authors: | Englert, L, Heine, A, Klebe, G. | Deposit date: | 2008-10-29 | Release date: | 2009-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition. Chemmedchem, 5, 2010
|
|
4EVI
| Crystal Structure Analysis of Coniferyl Alcohol 9-O-Methyltransferase from Linum Nodiflorum in Complex with Coniferyl Alcohol 9-Methyl Ether and S -Adenosyl-L-Homocysteine | Descriptor: | 2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol, 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol, Coniferyl alcohol 9-O-methyltransferase, ... | Authors: | Wolters, S, Heine, A, Petersen, M. | Deposit date: | 2012-04-26 | Release date: | 2013-05-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.015 Å) | Cite: | Structural analysis of coniferyl alcohol 9-O-methyltransferase from Linum nodiflorum reveals a novel active-site environment. Acta Crystallogr.,Sect.D, 69, 2013
|
|
4E70
| Crystal Structure Analysis of Coniferyl Alcohol 9-O-Methyltransferase from Linum Nodiflorum in Complex with Coniferyl Alcohol | Descriptor: | 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol, Coniferyl alcohol 9-O-methyltransferase, GLYCEROL | Authors: | Wolters, S, Heine, A, Petersen, M. | Deposit date: | 2012-03-16 | Release date: | 2013-05-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.6093 Å) | Cite: | Structural analysis of coniferyl alcohol 9-O-methyltransferase from Linum nodiflorum reveals a novel active-site environment. Acta Crystallogr.,Sect.D, 69, 2013
|
|
5JFD
| Thrombin in complex with (S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-D-arginyl)pyrrolidine-2-carboxamide | Descriptor: | (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-04-19 | Release date: | 2017-05-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
|
|
4EMS
| |
6T89
| Thrombin in complex with (S)-N-(tert-butyl)-4-(3-(3-carbamimidoylphenyl)-2-((2',4'-dimethoxy-[1,1'-biphenyl])-3-sulfonamido)propanoyl)piperazine-1-carboxamide (MI-498) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide, DIMETHYL SULFOXIDE, ... | Authors: | Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O. | Deposit date: | 2019-10-24 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors Eur.J.Med.Chem., 2022
|
|