1N2V
 
 | | Crystal Structure of TGT in complex with 2-Butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione | | Descriptor: | 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Brenk, R, Naerum, L, Graedler, U, Gerber, H.-D, Garcia, G.A, Reuter, K, Stubbs, M.T, Klebe, G. | | Deposit date: | 2002-10-24 | | Release date: | 2003-04-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Virtual screening for submicromolar leads of tRNA-guanine transglycosylase based on a new unexpected binding mode detected by crystal structure analysis
J.Med.Chem., 46, 2003
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6Y2U
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with aminofasudil and PKI (5-24) | | Descriptor: | 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. | | Deposit date: | 2020-02-17 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
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6Y89
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with Methyl 5-isoquinolinecarboxylate and PKI (5-24) | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, METHANOL, ... | | Authors: | Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. | | Deposit date: | 2020-03-04 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
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6SQ1
 | | Crystal structure of cAMP-dependent Protein Kinase A (CHO PKA) in complex with Aminofasudil | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, DIMETHYL SULFOXIDE, ... | | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2019-09-03 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | A crystallographic study of cAMP-dependent Protein Kinase A in complex with different Fasudil-derivatives
To Be Published
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3EGK
 | | KNOBLE Inhibitor | | Descriptor: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | | Authors: | Baum, B, Heine, A, Klebe, G, Muenzel, M. | | Deposit date: | 2008-09-10 | | Release date: | 2008-09-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | KNOBLE: a knowledge-based approach for the design and synthesis of readily accessible small-molecule chemical probes to test protein binding
Angew.Chem.Int.Ed.Engl., 46, 2007
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1F3E
 | | A NEW TARGET FOR SHIGELLOSIS: RATIONAL DESIGN AND CRYSTALLOGRAPHIC STUDIES OF INHIBITORS OF TRNA-GUANINE TRANSGLYCOSYLASE | | Descriptor: | 3,5-DIAMINOPHTHALHYDRAZIDE, QUEUINE TRNA-RIBOSYLTRANSFERASE, ZINC ION | | Authors: | Graedler, U, Gerber, H.-D, Goodenough-Lashua, D.M, Garcia, G.A.G, Ficner, R, Reuter, K, Stubbs, M.T, Klebe, G. | | Deposit date: | 2000-06-02 | | Release date: | 2000-06-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A new target for shigellosis: rational design and crystallographic studies of inhibitors of tRNA-guanine transglycosylase.
J.Mol.Biol., 306, 2001
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5LCQ
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5M0B
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5LCR
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5LCP
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5LCT
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5LCU
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6F14
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline and PKI (5-24) | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2017-11-21 | | Release date: | 2018-12-12 | | Method: | X-RAY DIFFRACTION (1.867 Å) | | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
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7AXV
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 5-isoquinolinesulfonic acid and PKI (5-24) | | Descriptor: | DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-11-10 | | Release date: | 2021-11-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
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7AXT
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7AXW
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7BAQ
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7BAR
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5M0C
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5M0L
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5M6Y
 | | Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2016-10-26 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.367 Å) | | Cite: | Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with differently methylated Fasudil-derived ligands
To be Published
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5M0U
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5M71
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5M6V
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6Y2O
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1,7-Naphthyridin-8-amine and PKI (5-24) | | Descriptor: | 1,7-naphthyridin-8-amine, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Oebbeke, M, Heine, A, Klebe, G. | | Deposit date: | 2020-02-17 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
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