6ZFK
 
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6ZFJ
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6YYZ
 | | tRNA-Guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 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, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Nguyen, A, Heine, A, Klebe, G. | | Deposit date: | 2020-05-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Co-crystallization, 19F NMR and nanoESI-MS reveal dimer disturbing inhibitors and conformational changes at dimer contacts
To Be Published
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6YZA
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6Z0D
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6Z44
 | | Crystal structure of the cAMP-dependent protein kinase A in complex with phenol | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, PHENOL, ... | | Authors: | Oebbeke, M, Heine, A, Klebe, G. | | Deposit date: | 2020-05-22 | | Release date: | 2020-12-09 | | 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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6YSX
 | | Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin variant-2, ... | | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-04-23 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80)
To be published
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6YSJ
 | | Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-1-(4-bromophenyl)ethanone, DIMETHYL SULFOXIDE, ... | | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N, Paulus, A. | | Deposit date: | 2020-04-22 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10)
To be published
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6ZGO
 | | Thrombin in complex with D-Phe-Pro-2-chlorofuran derivative (13l) | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylfuran-2-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G. | | Deposit date: | 2020-06-19 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Thrombin in complex with D-Phe-Pro-2-chlorofuran derivative (13l)
To be published
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6ZN0
 | | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with isonicotinamidine | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, ISONICOTINAMIDINE, ... | | Authors: | Oebbeke, M, Heine, A, Klebe, G. | | Deposit date: | 2020-07-06 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.59 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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7A3V
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with 3-hydroxysulfolane | | Descriptor: | 1,2-ETHANEDIOL, 3-hydroxythietane-1,1-dioxide, GLYCEROL, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-18 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 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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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
 | | 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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7A3X
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with sulfolane | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-18 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 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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7A6D
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-4,4-difluorocyclopentane-1,2-diol | | Descriptor: | (1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-25 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.59 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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7A4K
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with tetramethylene sulfoxide | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-19 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.68 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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7A4X
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with dimethyl sulfoxide | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Nguyen, D, Nguyen, T.X.P, Heine, A, Klebe, G. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 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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7ADN
 | | apo tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant | | Descriptor: | FORMIC ACID, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Nguyen, D, You, S, Heine, A, Klebe, G. | | Deposit date: | 2020-09-15 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.92 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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6ZR6
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6ZRA
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6ZT2
 | | 17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 3-chloro-2,6-difluorophenol | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 3-chloranyl-2,6-bis(fluoranyl)phenol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Badran, M.J, Heine, A, Klebe, G. | | Deposit date: | 2020-07-17 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 3-chloro-2,6-difluorophenol
To Be Published
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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
 | | 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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7ADG
 | | Cocktail experiment G: fragments 216 and 338 at 90 mM concentration in complex with Endothiapepsin | | Descriptor: | 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H. | | Deposit date: | 2020-09-14 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.0794636 Å) | | Cite: | Comparison of Cocktail Screening in X-Ray Crystallography vs NMR
To Be Published
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