5N1K
 
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5N3O
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-(1,3-oxazol-5-yl)aniline | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(1,3-oxazol-5-yl)aniline, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
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5N1L
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2,5-dimethyl-N-pyridin-4-ylfuran-3-carboxamide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-06 | | Release date: | 2018-02-28 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.489 Å) | | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
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5N1E
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylacetamide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-06 | | Release date: | 2018-02-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.529 Å) | | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
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5N33
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-amino-5-(trifluoromethyl)-1H-pyridin-2-one | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-azanyl-5-(trifluoromethyl)-1~{H}-pyridin-2-one, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.434 Å) | | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 2020
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5N1D
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5N37
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.589 Å) | | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
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5N3M
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5N3E
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 6-dimethylaminopyridine-3-carboxylic acid | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(dimethylamino)pyridine-3-carboxylic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-03-21 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.529 Å) | | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 2020
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5N3T
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1YPJ
 | | Thrombin Inhibitor Complex | | Descriptor: | (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL)-4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C]PYRROL-1-YL}-BENZAMIDINE, Hirudin, Thrombin heavy chain, ... | | Authors: | Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G. | | Deposit date: | 2005-01-31 | | Release date: | 2006-01-17 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates
Angew.Chem.Int.Ed.Engl., 45, 2006
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3FGD
 | | Drugscore FP: Thermoylsin in complex with fragment. | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Englert, L, Heine, A, Klebe, G. | | Deposit date: | 2008-12-05 | | Release date: | 2009-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Drugscore FP: Profiling Protein-Ligand Interactions using Fingerprint Simplicity paired with Knowledge-Based Potential Fields
To be Published
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5M0U
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5N3F
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5N1M
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5NW8
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and Fasudil | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, ... | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2017-05-05 | | Release date: | 2018-05-30 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.086 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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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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3N4A
 | | Crystal structure of D-Xylose Isomerase in complex with S-1,2-Propandiol | | Descriptor: | CHLORIDE ION, MANGANESE (II) ION, S-1,2-PROPANEDIOL, ... | | Authors: | Behnen, J, Heine, A, Klebe, G. | | Deposit date: | 2010-05-21 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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4FRC
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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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1Y5B
 | | Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant | | Descriptor: | 2,5-BIS-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL, CALCIUM ION, IMIDAZOLE, ... | | Authors: | Di Fenza, A, Heine, A, Klebe, G. | | Deposit date: | 2004-12-02 | | Release date: | 2005-12-13 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions
Chemmedchem, 2, 2007
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5N39
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)pyrrolidine | | Descriptor: | (2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
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5N3K
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5N3A
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-amine | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.404 Å) | | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
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5N3S
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Hydroxybenzamide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-HYDROXYBENZAMIDE, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 2020
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