Conformational analysis of 1w96 ligand

1w96 ligand (Soraphen A) is one of the examples for testing of ConfBuster conformers generator.
X. Barbeau, A.T. Vincent, P. Lagüe, "ConfBuster: Open-Source Tools for Macrocycle Conformational Search and Analysis", Journal of Open Research Software, 2018, 6 (1).

ConfBuster results

Structures from github were additionally optimized by newton program from Tinker package (MMFF94 force field)
On figure(s) below click on the level title to download xyz file ==>
Click on energy level to view 3D structure in browser (run JSmol) ==>

0.00 0.00 0.51 0.51 3.14 3.14 4.07 4.07 4.08 4.08 4.23 4.23 4.43 4.43 4.62 4.62 4.62 4.62 4.80 4.80 5.04 5.04 5.18 5.18 5.18 5.18 5.42 5.42 5.80 5.80 5.97 5.97 6.02 6.02 6.33 6.33 6.76 6.76 6.86 6.86 7.61 7.61 8.21 8.21 8.28 8.28 8.65 8.65 8.65 8.65 8.66 8.66 8.68 8.68 8.75 8.75 8.95 8.95 9.27 9.27 9.82 9.82 10.24 10.24 10.75 10.75 10.77 10.77 10.89 10.89 11.41 11.41 11.43 11.43 11.58 11.58 12.90 12.90 13.05 13.05 13.05 13.05 13.32 13.32 13.33 13.33 14.37 14.37 14.42 14.42 14.42 14.42 14.70 14.70 14.74 14.74 15.26 15.26 15.50 15.50 15.55 15.55 15.58 15.58 15.78 15.78 16.23 16.23 16.67 16.67 17.14 17.14 17.51 17.51 17.79 17.79 17.80 17.80 18.87 18.87 20.22 20.22 20.53 20.53 20.88 20.88 21.87 21.87 22.53 22.53 22.93 22.93 23.35 23.35 23.43 23.43 23.85 23.85 24.29 24.29 24.51 24.51 25.46 25.46 26.04 26.04 35.88 35.88

Conformers which are found in both ConfBuster and Tinker sets (energy window 10 kcal/mol) are labeled by red.

Tinker results

Conformers generator: scan from Tinker package (MMFF94 force field).
18867 conformers were found in energy window 20 kcal/mol.
Diagram below shows only first 300 conformers (up to 7 kcal/mol). All conformers are contained in archive (25 Mb).
On figure(s) below click on the level title to download xyz file ==>
Click on energy level to view 3D structure in browser (run JSmol) ==>

0.00 0.00 0.51 0.51 1.26 1.26 1.57 1.57 1.72 1.72 1.74 1.74 2.21 2.21 2.24 2.24 2.73 2.73 2.74 2.74 2.85 2.85 2.92 2.92 3.03 3.03 3.03 3.03 3.14 3.14 3.24 3.24 3.32 3.32 3.42 3.42 3.47 3.47 3.47 3.47 3.62 3.62 3.63 3.63 3.64 3.64 3.73 3.73 3.85 3.85 3.95 3.95 3.99 3.99 4.01 4.01 4.05 4.05 4.06 4.06 4.07 4.07 4.08 4.08 4.10 4.10 4.12 4.12 4.14 4.14 4.16 4.16 4.16 4.16 4.21 4.21 4.23 4.23 4.29 4.29 4.30 4.30 4.30 4.30 4.35 4.35 4.36 4.36 4.36 4.36 4.43 4.43 4.44 4.44 4.47 4.47 4.48 4.48 4.48 4.48 4.49 4.49 4.51 4.51 4.54 4.54 4.54 4.54 4.56 4.56 4.57 4.57 4.61 4.61 4.62 4.62 4.64 4.64 4.64 4.64 4.66 4.66 4.68 4.68 4.71 4.71 4.76 4.76 4.79 4.79 4.80 4.80 4.82 4.82 4.82 4.82 4.85 4.85 4.85 4.85 4.86 4.86 4.87 4.87 4.88 4.88 4.90 4.90 4.91 4.91 4.93 4.93 4.95 4.95 4.97 4.97 4.98 4.98 5.00 5.00 5.04 5.04 5.04 5.04 5.04 5.04 5.05 5.05 5.06 5.06 5.09 5.09 5.09 5.09 5.10 5.10 5.15 5.15 5.15 5.15 5.15 5.15 5.16 5.16 5.17 5.17 5.17 5.17 5.18 5.18 5.18 5.18 5.19 5.19 5.21 5.21 5.22 5.22 5.23 5.23 5.27 5.27 5.31 5.31 5.32 5.32 5.32 5.32 5.34 5.34 5.35 5.35 5.37 5.37 5.38 5.38 5.38 5.38 5.39 5.39 5.40 5.40 5.40 5.40 5.41 5.41 5.42 5.42 5.44 5.44 5.46 5.46 5.48 5.48 5.51 5.51 5.53 5.53 5.55 5.55 5.56 5.56 5.57 5.57 5.58 5.58 5.60 5.60 5.62 5.62 5.64 5.64 5.64 5.64 5.66 5.66 5.68 5.68 5.68 5.68 5.69 5.69 5.69 5.69 5.69 5.69 5.70 5.70 5.71 5.71 5.71 5.71 5.72 5.72 5.74 5.74 5.80 5.80 5.80 5.80 5.80 5.80 5.81 5.81 5.85 5.85 5.85 5.85 5.85 5.85 5.87 5.87 5.87 5.87 5.87 5.87 5.88 5.88 5.90 5.90 5.90 5.90 5.91 5.91 5.92 5.92 5.93 5.93 5.94 5.94 5.95 5.95 5.95 5.95 5.96 5.96 5.97 5.97 5.97 5.97 5.97 5.97 5.97 5.97 5.98 5.98 5.99 5.99 6.01 6.01 6.02 6.02 6.02 6.02 6.02 6.02 6.04 6.04 6.05 6.05 6.05 6.05 6.07 6.07 6.08 6.08 6.09 6.09 6.12 6.12 6.12 6.12 6.13 6.13 6.13 6.13 6.13 6.13 6.14 6.14 6.17 6.17 6.18 6.18 6.18 6.18 6.19 6.19 6.19 6.19 6.20 6.20 6.21 6.21 6.21 6.21 6.23 6.23 6.23 6.23 6.24 6.24 6.24 6.24 6.24 6.24 6.25 6.25 6.25 6.25 6.26 6.26 6.26 6.26 6.26 6.26 6.27 6.27 6.29 6.29 6.29 6.29 6.32 6.32 6.32 6.32 6.32 6.32 6.33 6.33 6.33 6.33 6.33 6.33 6.36 6.36 6.36 6.36 6.36 6.36 6.38 6.38 6.39 6.39 6.39 6.39 6.40 6.40 6.40 6.40 6.41 6.41 6.42 6.42 6.42 6.42 6.43 6.43 6.47 6.47 6.47 6.47 6.47 6.47 6.47 6.47 6.48 6.48 6.48 6.48 6.49 6.49 6.50 6.50 6.51 6.51 6.51 6.51 6.51 6.51 6.52 6.52 6.54 6.54 6.54 6.54 6.54 6.54 6.55 6.55 6.55 6.55 6.56 6.56 6.56 6.56 6.57 6.57 6.58 6.58 6.59 6.59 6.60 6.60 6.60 6.60 6.61 6.61 6.63 6.63 6.64 6.64 6.64 6.64 6.64 6.64 6.64 6.64 6.65 6.65 6.66 6.66 6.67 6.67 6.67 6.67 6.67 6.67 6.69 6.69 6.69 6.69 6.71 6.71 6.71 6.71 6.73 6.73 6.75 6.75 6.76 6.76 6.76 6.76 6.77 6.77 6.77 6.77 6.78 6.78 6.78 6.78 6.78 6.78 6.79 6.79 6.80 6.80 6.80 6.80 6.81 6.81 6.81 6.81 6.83 6.83 6.83 6.83 6.83 6.83 6.83 6.83 6.83 6.83 6.86 6.86 6.86 6.86 6.87 6.87 6.87 6.87 6.88 6.88 6.89 6.89 6.89 6.89 6.89 6.89 6.89 6.89 6.90 6.90 6.91 6.91 6.92 6.92 6.93 6.93 6.94 6.94 6.94 6.94 6.95 6.95 6.95 6.95 6.95 6.95 6.95 6.95 6.97 6.97 6.98 6.98 6.98 6.98 7.00 7.00



May 29 2018