4KUP
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![BU of 4kup by Molmil](/molmil-images/mine/4kup) | Endothiapepsin in complex with 20mM acylhydrazone inhibitor | Descriptor: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2013-05-22 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.311 Å) | Cite: | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry. Angew.Chem.Int.Ed.Engl., 53, 2014
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7A0B
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![BU of 7a0b by Molmil](/molmil-images/mine/7a0b) | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-3,4-dihydroxysulfolane | Descriptor: | (3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-08-07 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A9E
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![BU of 7a9e by Molmil](/molmil-images/mine/7a9e) | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with ethyl methyl sulfone | Descriptor: | 1,2-ETHANEDIOL, 1-methylsulfonylethane, GLYCEROL, ... | Authors: | Nguyen, D, You, S, Heine, A, Klebe, G. | Deposit date: | 2020-09-01 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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6ZQ2
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6ZZ2
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![BU of 6zz2 by Molmil](/molmil-images/mine/6zz2) | Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | Authors: | Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H. | Deposit date: | 2020-08-03 | Release date: | 2021-08-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.14885437 Å) | Cite: | Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin To Be Published
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7AC9
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![BU of 7ac9 by Molmil](/molmil-images/mine/7ac9) | Thrombin in complex with D-arginine (j77) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-ARGININE, DIMETHYL SULFOXIDE, ... | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | Deposit date: | 2020-09-10 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.393 Å) | Cite: | Thrombin in complex with D-arginine (j77) To be published
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5I06
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![BU of 5i06 by Molmil](/molmil-images/mine/5i06) | tRNA-guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 1,2-ETHANEDIOL, 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ... | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2016-02-03 | Release date: | 2017-02-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors To be Published
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5I03
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![BU of 5i03 by Molmil](/molmil-images/mine/5i03) | tRNA-guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 1,2-ETHANEDIOL, 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ... | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2016-02-03 | Release date: | 2017-02-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors To be Published
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7APM
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![BU of 7apm by Molmil](/molmil-images/mine/7apm) | tRNA-guanine transglycosylase H319C mutant spin-labeled with MTSL. | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-10-18 | Release date: | 2020-10-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance. Angew.Chem.Int.Ed.Engl., 60, 2021
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5I07
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![BU of 5i07 by Molmil](/molmil-images/mine/5i07) | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 1,2-ETHANEDIOL, 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ... | Authors: | Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2016-02-03 | Release date: | 2017-02-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors To be Published
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5I00
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![BU of 5i00 by Molmil](/molmil-images/mine/5i00) | tRNA guanine transglycosylase (TGT) in co-crystallized complex with 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 1,2-ETHANEDIOL, 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, ... | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2016-02-03 | Release date: | 2017-02-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors To be Published
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6YFX
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![BU of 6yfx by Molmil](/molmil-images/mine/6yfx) | TGT Y330F mutant crystallised at pH 5.5 | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Nguyen, A, Heine, A, Klebe, G. | Deposit date: | 2020-03-26 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Mutation study on tRNA-guanine transglycosylase for catalysis Testing To Be Published
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4KTY
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![BU of 4kty by Molmil](/molmil-images/mine/4kty) | Fibrin-stabilizing factor with a bound ligand | Descriptor: | CALCIUM ION, Coagulation factor XIII A chain, GLYCEROL, ... | Authors: | Stieler, M, Heine, A, Klebe, G. | Deposit date: | 2013-05-21 | Release date: | 2013-12-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structure of Active Coagulation Factor XIII Triggered by Calcium Binding: Basis for the Design of Next-Generation Anticoagulants. Angew.Chem.Int.Ed.Engl., 52, 2013
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6YRY
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4LBT
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![BU of 4lbt by Molmil](/molmil-images/mine/4lbt) | Endothiapepsin in complex with 100mM acylhydrazone inhibitor | Descriptor: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Radeva, N, Heine, A, Winquist, J, Klebe, G. | Deposit date: | 2013-06-21 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.251 Å) | Cite: | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry. Angew.Chem.Int.Ed.Engl., 53, 2014
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4LHH
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![BU of 4lhh by Molmil](/molmil-images/mine/4lhh) | Endothiapepsin in complex with 2mM acylhydrazone inhibitor | Descriptor: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2013-07-01 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry. Angew.Chem.Int.Ed.Engl., 53, 2014
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6SOX
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![BU of 6sox by Molmil](/molmil-images/mine/6sox) | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-carbamoylbenzoic acid | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-aminocarbonylbenzoic acid, DIMETHYL SULFOXIDE, ... | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2019-08-30 | Release date: | 2020-09-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
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6YGM
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![BU of 6ygm by Molmil](/molmil-images/mine/6ygm) | |
6XUM
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![BU of 6xum by Molmil](/molmil-images/mine/6xum) | Human Aldose Reductase Mutant L300/301A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid) | Descriptor: | Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Hubert, L.-S, Ley, M, Heine, A, Klebe, G. | Deposit date: | 2020-01-20 | Release date: | 2021-02-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | Human Aldose Reductase Mutant L300/301A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid) To Be Published
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5JGO
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![BU of 5jgo by Molmil](/molmil-images/mine/5jgo) | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with allyl (2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl)carbamate | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2016-04-20 | Release date: | 2017-05-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Carbamate-protected lin-Benzoguanines as promising candidates for improving solubility and membrane permeability To be published
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7AZV
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![BU of 7azv by Molmil](/molmil-images/mine/7azv) | |
7AXY
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![BU of 7axy by Molmil](/molmil-images/mine/7axy) | |
6YGL
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7AYW
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![BU of 7ayw by Molmil](/molmil-images/mine/7ayw) | |
7B1U
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![BU of 7b1u by Molmil](/molmil-images/mine/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 | Descriptor: | 3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine, CHLORIDE ION, Chaperone protein IpgC, ... | Authors: | Gardonyi, M, Heine, A, Klebe, G. | Deposit date: | 2020-11-25 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | 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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