Protein Modeling: (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]- HOMOPIPERAZINE

Part I

Part II

Part III

Part IV

Part V

Part VI

Part VII & VIII

Part I

This is a 3D picture of (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]- HOMOPIPERAZINE

Part II

This is a 3D picture of the protein, cAMP-dependent Protein Kinase with it's hetero compound, (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]- HOMOPIPERAZINE

Part III

Conformational Analysis of the hetero compound when complexed with the protein versus when energy-minimized in the gas phase.

Part IV

Overlay of the hetero compound when complexed with the protein versus when energy-minimized in the gas phase

Part V

Protein-Ligand Interaction (scroll to the middle word doc.)

Part VI

Heterocompound and Amino Acid Interaction (scroll to the bottom word doc.)

Part VII & VIII

Complete Analysis of the heterocompound (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]- HOMOPIPERAZINE and it's interaction with the protein Transferase

Bibliography

Downloaded from H.M. Berman, J. Westbrook, Z. Feng, G. Gilliland, T.N. Bhat, H. Weissig, I.N. Shindyalov, P.E. Bourne: The Protein Data Bank. Nucleic Acids Research, 28 pp. 235-242 (2000).

The protein was taken from Breitenlechner, C., Gassel, M., Hidaka, H., Kinzel,V., Huber,R., Engh,R.A., Bossemeyer,D. PROTEIN KINASE A IN COMPLEX WITH RHO-KINASE-INHIBITORS Y-27632, FASUDIL AND H-1152P: STRUCTURAL BASIS OF SELECTIVITY STRUCTURE v11 pp.1595-1607 , 2003
PDB ID: 1Q8U

Wireplot and Ligplot from C.Breitenlechner, M.Gassel, H.Hidaka, V.Kinzel, R.Huber, R.A.Engh, D.Bossemeyer. (2003). Protein kinase A in complex with Rho-kinase inhibitors Y-27632, Fasudil, and H-1152P: structural basis of selectivity. Structure, 11, 1595-1607. [PubMed id: 14656443]

The hetero compound was taken from A. Yamaguchi, K. Iida, N. Matsui, S. Tomoda, K. Yura, M. Go: Het-PDB Navi. : A database for protein-small molecule interactions. J. Biochem (Tokyo), 135, pp.79-84 (2004)
PET CODE: H52

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