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Structure paper

TitleA crystallographic fragment study with cAMP-dependent protein kinase A
Journal, issue, pagesTo Be Published
Publish dateNov 24, 2016 (structure data deposition date)
AuthorsSiefker, C. / Heine, A. / Klebe, G.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.12 - 1.833 Å
Structure data

PDB-5mhi:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule (5-chloro-2-methoxyphenyl)methanamine
Method: X-RAY DIFFRACTION / Resolution: 1.489 Å

PDB-5n1d:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-methyl-1-(5-pyridin-3-yloxyfuran-2-yl)methanamine
Method: X-RAY DIFFRACTION / Resolution: 1.609 Å

PDB-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
Method: X-RAY DIFFRACTION / Resolution: 1.529 Å

PDB-5n1f:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-quinolin-5-ylpyridine-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-5n1g:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-(2-Amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

PDB-5n1h:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule Methyl 4-(aminomethyl)benzoate
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-5n1k:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-amino-1-(4-fluorophenyl)ethanol
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5n1l:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2,5-dimethyl-N-pyridin-4-ylfuran-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.489 Å

PDB-5n1m:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule (5-chloro-2-methoxyphenyl)methanamine
Method: X-RAY DIFFRACTION / Resolution: 1.436 Å

PDB-5n1n:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-chloro-9-propan-2-ylpurine
Method: X-RAY DIFFRACTION / Resolution: 1.405 Å

PDB-5n1o:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-chloro-4-(chloromethyl)-5-hydroxyphenyl)ethan-1-one
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5n32:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-chlorobenzyl carbamimidothioate
Method: X-RAY DIFFRACTION / Resolution: 1.833 Å

PDB-5n36:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3H-isoindol-2-ium-1-amine
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-5n37:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine
Method: X-RAY DIFFRACTION / Resolution: 1.589 Å

PDB-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
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-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
Method: X-RAY DIFFRACTION / Resolution: 1.404 Å

PDB-5n3b:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(pyridin-3-yl)ethanamine
Method: X-RAY DIFFRACTION / Resolution: 1.64 Å

PDB-5n3f:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-[3-(aminomethyl)phenyl]acetamide
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-5n3g:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule (R)-1,4-oxazepan-6-ol
Method: X-RAY DIFFRACTION / Resolution: 1.16 Å

PDB-5n3i:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule methyl (2S)-2-amino-3-phenylpropanoate
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

PDB-5n3k:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule O-guanidino-L-homoserine
Method: X-RAY DIFFRACTION / Resolution: 1.33 Å

PDB-5n3l:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-5n3m:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule D-arginine
Method: X-RAY DIFFRACTION / Resolution: 1.229 Å

PDB-5n3n:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule [(2R)-2,4-dihydroxy-4-oxobutyl]-trimethylazanium
Method: X-RAY DIFFRACTION / Resolution: 1.224 Å

PDB-5n3o:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-(1,3-oxazol-5-yl)aniline
Method: X-RAY DIFFRACTION / Resolution: 1.32 Å

PDB-5n3p:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 1H-Indol-5-ol
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-5n3r:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(carbamoylamino)-4-methylsulfanylbutanoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.36 Å

PDB-5n3t:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 5-Chlorothiophene-2-sulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.209 Å

PDB-5n7p:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
Method: X-RAY DIFFRACTION / Resolution: 1.501 Å

Chemicals

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

ChemComp-7N9:
(5-chloranyl-2-methoxy-phenyl)methylazanium

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

ChemComp-HOH:
WATER / Water

ChemComp-8FZ:
(5-pyridin-3-yloxyfuran-2-yl)methanamine

ChemComp-9NT:
~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide

ChemComp-8ET:
~{N}-quinolin-5-ylpyridine-3-carboxamide

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

ChemComp-8G5:
(4R)-4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one

ChemComp-8G2:
(4-methoxycarbonylphenyl)methylazanium

ChemComp-489:
(1S)-2-amino-1-(4-fluorophenyl)ethanol

ChemComp-47V:
2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide

ChemComp-BJK:
(4-methoxy-3-oxidanyl-phenyl)methylazanium

ChemComp-8G8:
2-chloranyl-9-methyl-purine

ChemComp-8GB:
1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone

ChemComp-8K5:
[azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium

ChemComp-F05:
1H-isoindol-3-amine

ChemComp-8JT:
1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium

ChemComp-8LZ:
(2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium

ChemComp-46P:
4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine

ChemComp-BJN:
2-pyridin-3-ylethylazanium

ChemComp-463:
N-[3-(aminomethyl)phenyl]acetamide

ChemComp-8KB:
(6~{R})-1,4-oxazepan-6-ol

ChemComp-BJQ:
[(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium

ChemComp-GGB:
L-CANAVANINE / Canavanine

ChemComp-E5E:
Noradrenaline / neurotransmitter, hormone*YM / Norepinephrine

ChemComp-DAR:
D-ARGININE / Arginine

ChemComp-152:
CARNITINE / Carnitine

ChemComp-5AO:
3-(1,3-oxazol-5-yl)aniline

ChemComp-5H1:
1H-indol-5-ol

ChemComp-CDT:
4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID

ChemComp-8K2:
5-chloranylthiophene-2-sulfonamide

ChemComp-E9Q:
5-azanyl-3-pyrrolidin-1-yl-1~{H}-pyrazole-4-carbonitrile

Source
  • cricetulus griseus (Chinese hamster)
KeywordsTRANSFERASE / fragment / complex / serine threonine kinase / cAMP / kinase / PKA / serine threonine kinas / kinse

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