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Structure paper

TitleFragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Year 2020
Publish dateFeb 8, 2017 (structure data deposition date)
AuthorsOebbeke, M. / Siefker, C. / Wagner, B. / Heine, A. / Klebe, G.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:33021032
MethodsX-ray diffraction
Resolution1.12 - 1.817 Å
Structure data

PDB-5n33:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-amino-5-(trifluoromethyl)-1H-pyridin-2-one
Method: X-RAY DIFFRACTION / Resolution: 1.434 Å

PDB-5n3c:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule Thiophene-3-Carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.772 Å

PDB-5n3d:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-(trifluoromethyl)benzenecarboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-5n3e:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 6-dimethylaminopyridine-3-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.529 Å

PDB-5n3h:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule pyridine-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.36 Å

PDB-5n3j:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Nitrobenzoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-5n3q:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-Aminobenzamide
Method: X-RAY DIFFRACTION / Resolution: 1.31 Å

PDB-5n3s:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Hydroxybenzamide
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

PDB-6snn:
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with benzoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.817 Å

PDB-6snx:
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with benzamide
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-6sox:
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-carbamoylbenzoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-6spm:
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.37 Å

PDB-6sps:
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzamide
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-6spu:
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 3-aminobenzoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.39 Å

PDB-6spy:
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 6-(morpholin-4-yl)pyridine-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6yps:
Crystal structure of the cAMP-dependent protein kinase A in complex with 4-hydroxybenzamidine
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

PDB-6z08:
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-Nitrophenol
Method: X-RAY DIFFRACTION / Resolution: 1.49 Å

PDB-6z44:
Crystal structure of the cAMP-dependent protein kinase A in complex with phenol
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-6zn0:
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with isonicotinamidine
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

Chemicals

ChemComp-8JW:
3-azanyl-5-(trifluoromethyl)-1~{H}-pyridin-2-one

ChemComp-MPD:
(4S)-2-METHYL-2,4-PENTANEDIOL / precipitant*YM / 2-Methyl-2,4-pentanediol

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM / Dimethyl sulfoxide

ChemComp-HOH:
WATER / Water

ChemComp-8M2:
[azanyl(thiophen-3-yl)methylidene]azanium

ChemComp-8NE:
[azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium

ChemComp-46L:
6-(dimethylamino)pyridine-3-carboxylic acid

ChemComp-NCA:
NICOTINAMIDE / medication*YM / Nicotinamide

ChemComp-4NB:
4-NITROBENZOIC ACID / 4-Nitrobenzoic acid

ChemComp-3AB:
3-aminobenzamide / 3-Aminobenzamide

ChemComp-HBD:
4-HYDROXYBENZAMIDE

ChemComp-BEZ:
BENZOIC ACID / Benzoic acid

ChemComp-UNU:
BENZAMIDE / Benzamide

ChemComp-LQ2:
4-aminocarbonylbenzoic acid

ChemComp-3AE:
4-(trifluoromethyl)benzoic acid

ChemComp-MOH:
METHANOL / Methanol

ChemComp-LR5:
4-(trifluoromethyl)benzamide

ChemComp-GAB:
3-AMINOBENZOIC ACID / 3-Aminobenzoic acid

ChemComp-LR8:
6-morpholin-4-ylpyridine-3-carboxamide

ChemComp-P72:
4-oxidanylbenzenecarboximidamide

ChemComp-NPO:
P-NITROPHENOL / 4-Nitrophenol

ChemComp-IPH:
PHENOL / Phenol

ChemComp-MRD:
(4R)-2-METHYLPENTANE-2,4-DIOL / precipitant*YM / 2-Methyl-2,4-pentanediol

ChemComp-NTN:
ISONICOTINAMIDINE

Source
  • cricetulus griseus (Chinese hamster)
KeywordsTRANSFERASE / fragment / complex / serine threonine kinase / cAMP / kinase / PKA / phosphotransferase / signalling pathways / glycogen metabolism / serine/threonine kinase

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