6YNB
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![BU of 6ynb by Molmil](/molmil-images/mine/6ynb) | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with short-chain Fasudil-derivative N-(2-aminoethyl)isoquinoline-5-sulfonamide (soaked) | Descriptor: | DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-04-13 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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6YIU
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![BU of 6yiu by Molmil](/molmil-images/mine/6yiu) | |
6Y03
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![BU of 6y03 by Molmil](/molmil-images/mine/6y03) | |
6Y0B
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![BU of 6y0b by Molmil](/molmil-images/mine/6y0b) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with quinazolin-4-amine 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: | 2020-02-07 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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6Y05
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![BU of 6y05 by Molmil](/molmil-images/mine/6y05) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with adenine and PKI (5-24) | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ADENINE, ... | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-02-06 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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6Y1P
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![BU of 6y1p by Molmil](/molmil-images/mine/6y1p) | Human Aldose Reductase Mutant L300/301A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid) | Descriptor: | 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, CITRIC ACID, ... | Authors: | Hubert, L.-S, Ley, M, Heine, A, Klebe, G. | Deposit date: | 2020-02-13 | Release date: | 2021-02-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Human Aldose Reductase Mutant L300/301A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid) To Be Published
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6Y2U
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![BU of 6y2u by Molmil](/molmil-images/mine/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
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![BU of 6y89 by Molmil](/molmil-images/mine/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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6Y4I
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![BU of 6y4i by Molmil](/molmil-images/mine/6y4i) | |
6YI6
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![BU of 6yi6 by Molmil](/molmil-images/mine/6yi6) | |
6YMS
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![BU of 6yms by Molmil](/molmil-images/mine/6yms) | |
6YMP
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![BU of 6ymp by Molmil](/molmil-images/mine/6ymp) | Thrombin in complex with 3-((5-(tert-butyl)isoxazol-3-yl)methyl)oxetan-3-amine (j54) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine, DIMETHYL SULFOXIDE, ... | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | Deposit date: | 2020-04-09 | Release date: | 2021-04-21 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Thrombin in complex with 3-((5-(tert-butyl)isoxazol-3-yl)methyl)oxetan-3-amine (j54) To be published
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6YMR
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![BU of 6ymr by Molmil](/molmil-images/mine/6ymr) | |
6YN3
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![BU of 6yn3 by Molmil](/molmil-images/mine/6yn3) | Thrombin in complex with 4-hydroxybenzamide (j89) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-HYDROXYBENZAMIDE, DIMETHYL SULFOXIDE, ... | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | Deposit date: | 2020-04-10 | Release date: | 2021-04-21 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Thrombin in complex with 4-hydroxybenzamide (j89) To be published
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6YOU
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![BU of 6you by Molmil](/molmil-images/mine/6you) | |
6YPP
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![BU of 6ypp by Molmil](/molmil-images/mine/6ypp) | |
6YQV
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![BU of 6yqv by Molmil](/molmil-images/mine/6yqv) | Thrombin in complex with 5-chlorothiophene-2-sulfonamide (j94) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-chloranylthiophene-2-sulfonamide, DIMETHYL SULFOXIDE, ... | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | Deposit date: | 2020-04-18 | Release date: | 2021-04-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Thrombin in complex with 5-chlorothiophene-2-sulfonamide (j94) To be published
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6YOT
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![BU of 6yot by Molmil](/molmil-images/mine/6yot) | |
6ZDE
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![BU of 6zde by Molmil](/molmil-images/mine/6zde) | 17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with pentafluorophenol | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2,3,4,5,6-pentakis(fluoranyl)phenol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Badran, M.J, Heine, A, Klebe, G. | Deposit date: | 2020-06-14 | Release date: | 2021-01-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | 17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with pentafluorophenol To Be Published
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6ZDI
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![BU of 6zdi by Molmil](/molmil-images/mine/6zdi) | |
6QL0
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![BU of 6ql0 by Molmil](/molmil-images/mine/6ql0) | |
6ZFJ
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![BU of 6zfj by Molmil](/molmil-images/mine/6zfj) | |
6YZA
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![BU of 6yza by Molmil](/molmil-images/mine/6yza) | |
6YSX
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![BU of 6ysx by Molmil](/molmil-images/mine/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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6RFH
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![BU of 6rfh by Molmil](/molmil-images/mine/6rfh) | |