6T54
 
 | | Thrombin in Complex with a D-Phe-Pro-2-bromothiophene Derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Ngo, K, Abazi, N, Heine, A, Klebe, G. | | Deposit date: | 2019-10-15 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Thrombin in Complex with a D-Phe-Pro-2-bromothiophene Derivative
To Be Published
|
|
5N3Y
 | | Thermolysin in complex with inhibitor JC267 | | Descriptor: | (2~{S})-3-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-09 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.339 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
|
|
8B66
 | |
6T53
 | | Thrombin in Complex with a D-Phe-Pro-p-benzylamine derivative | | Descriptor: | (2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Ngo, K, Abazi, N, Heine, A, Klebe, G. | | Deposit date: | 2019-10-15 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Thrombin in Complex with a D-Phe-Pro-p-benzylamine derivative
To Be Published
|
|
5LPQ
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex (space group P21) with 6-amino-4-(2-((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)ethyl)-2-(methylamino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | | Descriptor: | 4-[2-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | | Deposit date: | 2016-08-14 | | Release date: | 2017-08-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer
To be published
|
|
1Q66
 | | CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-AMINO-6-AMINOMETHYL-8-phenylsulfanylmethyl-3H-QUINAZOLIN-4-ONE crystallized at pH 5.5 | | Descriptor: | 2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZOLIN-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Brenk, R, Meyer, E, Reuter, K, Stubbs, M.T, Garcia, G.A, Klebe, G. | | Deposit date: | 2003-08-12 | | Release date: | 2004-04-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening.
J.Mol.Biol., 338, 2004
|
|
5LPO
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | | Descriptor: | 1,2-ETHANEDIOL, 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one, GLYCEROL, ... | | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | | Deposit date: | 2016-08-14 | | Release date: | 2017-08-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer
To be published
|
|
5LPT
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex (space group P21) with 6-amino-2-(methylamino)-4-(2-((2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxytetrahydro-2H-pyran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | | Descriptor: | 6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | | Deposit date: | 2016-08-14 | | Release date: | 2017-08-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer
To be published
|
|
6T52
 | | Thrombin in Complex with a D-Phe-Pro-imidazole derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Ngo, K, Abazi, N, Heine, A, Klebe, G. | | Deposit date: | 2019-10-15 | | Release date: | 2020-11-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Thrombin in Complex with a D-Phe-Pro-imidazole derivative
To Be Published
|
|
5N2X
 | | Thermolysin in complex with inhibitor JC272 | | Descriptor: | (2~{S})-5-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.209 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
|
|
5N2T
 | | Thermolysin in complex with inhibitor JC287 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.379 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
|
|
5N34
 | | Thermolysin in complex with inhibitor JC276 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
|
|
5M5F
 | | Thermolysin in complex with inhibitor and krypton | | Descriptor: | (2~{S})-4-methyl-2-[2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]ethanoylamino]pentanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-10-21 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin.
J. Am. Chem. Soc., 139, 2017
|
|
5LWD
 | | Thermolysin in complex with inhibitor (JC96) | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-09-15 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Elucidating the Origin of Long Residence Time Binding for Inhibitors of the Metalloprotease Thermolysin.
ACS Chem. Biol., 12, 2017
|
|
8B2U
 | | Crystal structure of SUDV VP40 in complex with salicylic acid | | Descriptor: | 2-HYDROXYBENZOIC ACID, Matrix protein VP40 | | Authors: | Werner, A.-D, Krapoth, N, Norris, M.J, Heine, A, Klebe, G, Ollmann Saphire, E, Becker, S. | | Deposit date: | 2022-09-14 | | Release date: | 2023-09-27 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of a Crystallographic Screening to Identify Sudan Virus VP40 Ligands.
Acs Omega, 9, 2024
|
|
8B3N
 | |
5LPP
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex (space group C2) with 6-amino-4-(2-((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)ethyl)-2-(methylamino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | | Descriptor: | 4-[2-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | | Deposit date: | 2016-08-14 | | Release date: | 2017-08-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer
To be published
|
|
5LCP
 | |
5LCT
 | |
5N2Z
 | | Thermolysin in complex with inhibitor JC286 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
|
|
1R5Y
 | | Crystal Structure of TGT in complex with 2,6-Diamino-3H-Quinazolin-4-one Crystallized at PH 5.5 | | Descriptor: | 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Brenk, R, Meyer, E, Reuter, K, Garcia, G.A, Stubbs, M.T, Klebe, G. | | Deposit date: | 2003-10-13 | | Release date: | 2004-04-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening.
J.Mol.Biol., 338, 2004
|
|
5N31
 | | Thermolysin in complex with inhibitor JC277 | | Descriptor: | (2~{S})-6-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.368 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
|
|
5M69
 | | Thermolysin in complex with inhibitor and xenon | | Descriptor: | (2~{S})-4-methyl-2-[2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]ethanoylamino]pentanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-10-24 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin.
J. Am. Chem. Soc., 139, 2017
|
|
5N3V
 | | Thermolysin in complex with inhibitor JC292 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-09 | | Release date: | 2017-06-21 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
|
|
1Q4W
 | | CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE | | Descriptor: | 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Brenk, R, Meyer, E, Reuter, K, Stubbs, M.T, Garcia, G.A, Klebe, G. | | Deposit date: | 2003-08-04 | | Release date: | 2004-04-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening.
J.Mol.Biol., 338, 2004
|
|
