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TitleCocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
Journal, issue, pagesTo Be Published
Publish dateJun 22, 2016 (structure data deposition date)
AuthorsWienen, B. / Jonker, H.R.A. / Wulsdorf, T. / Gerber, H.-D. / Saxena, K. / Kudlinzki, D. / Sreeramulu, S. / Parigi, G. / Luchinat, C. / Heine, A. ...Wienen, B. / Jonker, H.R.A. / Wulsdorf, T. / Gerber, H.-D. / Saxena, K. / Kudlinzki, D. / Sreeramulu, S. / Parigi, G. / Luchinat, C. / Heine, A. / Schwalbe, H. / Klebe, G.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.418 - 1.734 Å
Structure data

PDB-5lcq:
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative (Ligand 05)
Method: X-RAY DIFFRACTION / Resolution: 1.423 Å

PDB-5lcr:
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative (Ligand 04)
Method: X-RAY DIFFRACTION / Resolution: 1.565 Å

PDB-5lct:
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a R-methyl-piperazine substituted Fasudil-derivative (Ligand 02)
Method: X-RAY DIFFRACTION / Resolution: 1.615 Å

PDB-5lcu:
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a S-methyl-piperazine substituted Fasudil-derivative (Ligand 01)
Method: X-RAY DIFFRACTION / Resolution: 1.579 Å

PDB-5m0b:
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a short-chained N-(2-aminoethyl)isoquinoline-5-sulfonamide) Fasudil-derivative (Ligand 03)
Method: X-RAY DIFFRACTION / Resolution: 1.506 Å

PDB-5m0c:
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the Fasudil-fragment isoquinoline-5-sulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.734 Å

PDB-5m0l:
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (Ligand 02)
Method: X-RAY DIFFRACTION / Resolution: 1.465 Å

PDB-5m6v:
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a double methylated Fasudil-derivative
Method: X-RAY DIFFRACTION / Resolution: 1.418 Å

Chemicals

ChemComp-6TV:
~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide

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

ChemComp-MOH:
METHANOL / Methanol

ChemComp-HOH:
WATER / Water

ChemComp-6TX:
2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium

ChemComp-6TY:
5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline

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

ChemComp-IQP:
1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE

ChemComp-IQU:
N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE

ChemComp-7CB:
isoquinoline-5-sulfonamide

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

ChemComp-7CT:
~{N}-methylisoquinoline-5-sulfonamide

ChemComp-H52:
(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE

Source
  • cricetulus griseus (Chinese hamster)
  • homo sapiens (human)
KeywordsTRANSFERASE / PKA / Kinase / Fasudil-derivative / Inhibition / Cocrystal / 3x-Phosphorylated / Ligand 08 / Ligand 10 / Ligand 21 / Fasudil / Ligand 03 / Ligand 01 / Ligand 02

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