Dynamic Change of Heme Environment in Soluble Guanylate Cyclase and Complexation of NO-Independent Drug Agents with H-NOX Domain
Article first published online: 26 DEC 2012
© 2012 John Wiley & Sons A/S
Chemical Biology & Drug Design
Volume 81, Issue 3, pages 359–381, March 2013
How to Cite
Alisaraie, L., Fu, Y. and Tuszynski, J. A. (2013), Dynamic Change of Heme Environment in Soluble Guanylate Cyclase and Complexation of NO-Independent Drug Agents with H-NOX Domain. Chemical Biology & Drug Design, 81: 359–381. doi: 10.1111/cbdd.12082
- Issue published online: 13 FEB 2013
- Article first published online: 26 DEC 2012
- Accepted manuscript online: 24 OCT 2012 05:28PM EST
- Received 2 May 2012, revised 25 September 2012 and accepted for publication 10 October 2012
Figure S1. Two dimensional representation ofthe residues interacting to heme in binding site of (A) Tt,(B) Ns, (C) Secondary structure assignment of Tt (in1U55.pdb), (D) Ns (in 2O0C.pdb).
Figure S2. RMS plots from MD simulations. RMSDof (A) apo Ns, (B) Ns complexed to heme, (C)Ns complexed to BAY 58-2667, (D) apo Tt, (E)Tt complexed to BAY 58-2667, (F) apo sGC Homosapiens, (G) Homo sapiens complexed to Heme, (H)Overlaid RMSF of 70 ns MD simulation of apo sGC Homosapiens (straight line) on the sGC Homo sapienscomplexed to Heme (dashed line), (I) Overlaid RMSF of time frameswithin 0–20 ns (black), 20–40 ns (red),25–45 ns (green), and 50–70 ns (blue) from MDsimulation of apo sGC, (J) Overlaid RMSF of 0–20 ns(black), 20–40 ns (red), 25–45 ns (green),and 50–70 ns (blue) time frames from MD simulation ofsGC complexed to heme.
Figure S3. Sequence alignment of two sGChomolog of Ns and Tt.
Figure S4. Distance variations between centersof mass of the group of residues numbered 4–8 (black),30–45 (red) and 135–150 (green) from the H6 (with aminoacids 100–115) in sGC Homo sapiens.
Figure S5. Solvent accessible surface area(SASA) and volume of heme binding site varies during 20 ns MDsimulation.
Table S1. The interacting residues of hemebinding site with the ligands obtained from docking experiments,*Metabolite, Italic protonated ligand.
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