5LPS
 
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex (space group C2) 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: | 1,2-ETHANEDIOL, 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, 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 (1.27 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
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1Y3U
 | | TRYPSIN INHIBITOR COMPLEX | | Descriptor: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ISOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, CALCIUM ION, Trypsin, ... | | Authors: | Fokkens, J, Obst, U, Heine, A, Diederich, F, Klebe, G. | | Deposit date: | 2004-11-26 | | Release date: | 2005-12-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and Thermodynamic Characterisation of Protein-Inhibitor-Complexes of Thrombin and Trypsin Inhibitors
To be Published
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1XL2
 | | HIV-1 Protease in complex with pyrrolidinmethanamine | | Descriptor: | CHLORIDE ION, GLYCEROL, N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUTYL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]ACETAMIDE, ... | | Authors: | Boettcher, J, Specker, E, Heine, A, Klebe, G. | | Deposit date: | 2004-09-30 | | Release date: | 2005-06-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | An Old Target Revisited: Two New Privileged Skeletons and an Unexpected Binding Mode For HIV-Protease Inhibitors
Angew.Chem.Int.Ed.Engl., 44, 2005
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3M1Q
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3U98
 | | Human Thrombin In Complex With MI001 | | Descriptor: | (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-10-18 | | Release date: | 2012-10-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Thrombin Inhibition
To be Published
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1ZFQ
 | | carbonic anhydrase II in complex with ethoxzolamidphenole as sulfonamide inhibitor | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE, Carbonic anhydrase II, ... | | Authors: | Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. | | Deposit date: | 2005-04-20 | | Release date: | 2006-05-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | carbonic anhydrase II in complex with ethoxzolamidphenole as sulfonamide inhibitor
To be Published
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1ZFK
 | | carbonic anhydrase II in complex with N-4-sulfonamidphenyl-N'-4-methylbenzosulfonylurease as sulfonamide inhibitor | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase II, GLYCEROL, ... | | Authors: | Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. | | Deposit date: | 2005-04-20 | | Release date: | 2006-05-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | carbonic anhydrase II in complex with N-4-sulfonamidphenyl-N'-4-methylbenzosulfonylurease as sulfonamide inhibitor
To be Published
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4H6E
 | | tRNA-guanine transglycosylase Y106F, C158V, V233G mutant apo structure | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | | Deposit date: | 2012-09-19 | | Release date: | 2012-11-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
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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: | 2024-10-23 | | 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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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: | 2024-10-23 | | 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: | 2024-10-23 | | 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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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: | 2024-10-16 | | 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: | 2024-10-23 | | 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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6EGW
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp017 and RKp117 | | Descriptor: | [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, alpha-D-ribofuranose, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2017-09-12 | | Release date: | 2018-10-10 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.74 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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2ZDV
 | | Exploring Thrombin S1 pocket | | Descriptor: | D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide, Hirudin variant-1, PHOSPHATE ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2007-11-29 | | Release date: | 2008-10-28 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Exploring Thrombin S1 pocket
To be Published
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2ZHE
 | | Exploring thrombin S3 pocket | | Descriptor: | Hirudin variant-2, N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, SODIUM ION, ... | | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-02-04 | | Release date: | 2009-02-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Exploring thrombin S3 pocket
To be Published
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3T7Q
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2ZFF
 | | Exploring Thrombin S1-pocket | | Descriptor: | D-phenylalanyl-N-benzyl-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-01-04 | | Release date: | 2008-12-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Exploring Thrombin S1-pocket
To be Published
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2ZG0
 | | Exploring thrombin S3 pocket | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide, Hirudin, SODIUM ION, ... | | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-01-16 | | Release date: | 2009-01-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Exploring thrombin S3 pocket
To be Published
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3M5S
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5LVD
 | | Thermolysin in complex with inhibitor (JC67) | | Descriptor: | (2~{S})-4-methyl-2-[[(2~{S})-3-oxidanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]pentanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-09-14 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin.
J. Am. Chem. Soc., 139, 2017
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2ZF0
 | | Exploring Thrombin S1 Pocket | | Descriptor: | D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2007-12-18 | | Release date: | 2008-11-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Exploring Thrombin S1 pocket
To be Published
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