[MMTK] Connectivity of hetero groups in PDB files
bgbg bg
bgbg.bg at gmail.com
Fri Aug 8 11:24:09 UTC 2008
Hello.
I cannot figure out how to preserve the connectivity of hetero groups
in PDB files. The following example shows loading the 4DFR complex and
saving one of the metotrexate molecules to a file. As you can see, no
CONECT entries are available.
Can anyone help me?
In [14]: import MMTK
In [15]: dfr=MMTK.PDB.PDBFile('4DFR.pdb')
In [16]: mtx=dfr.molecules['MTX'][0]
In [17]: mtx.writeToFile('mtx.pdb')
In [18]: _ip.system("cat mtx.pdb")
HETATM 1 N1 MTX 1 2.298 5.867 2.449 1.00 0.15 N
HETATM 2 C2 MTX 1 2.347 5.821 2.328 1.00 0.17 C
HETATM 3 NA2 MTX 1 2.480 5.822 2.321 1.00 0.16 N
HETATM 4 N3 MTX 1 2.279 5.782 2.223 1.00 0.18 N
HETATM 5 C4 MTX 1 2.146 5.780 2.207 1.00 0.19 C
HETATM 6 NA4 MTX 1 2.082 5.744 2.107 1.00 0.18 N
HETATM 7 C4A MTX 1 2.090 5.830 2.336 1.00 0.19 C
HETATM 8 N5 MTX 1 1.956 5.851 2.337 1.00 0.20 N
HETATM 9 C6 MTX 1 1.899 5.898 2.442 1.00 0.19 C
HETATM 10 C7 MTX 1 1.978 5.926 2.563 1.00 0.19 C
HETATM 11 N8 MTX 1 2.110 5.918 2.556 1.00 0.22 N
HETATM 12 C8A MTX 1 2.161 5.859 2.436 1.00 0.19 C
HETATM 13 C9 MTX 1 1.746 5.901 2.445 1.00 0.20 C
HETATM 14 N10 MTX 1 1.696 5.997 2.553 1.00 0.17 N
HETATM 15 CM MTX 1 1.623 5.918 2.664 1.00 0.22 C
HETATM 16 C11 MTX 1 1.812 6.410 2.580 1.00 0.22 C
HETATM 17 C12 MTX 1 1.729 6.351 2.673 1.00 0.19 C
HETATM 18 C13 MTX 1 1.684 6.219 2.669 1.00 0.18 C
HETATM 19 C14 MTX 1 1.732 6.145 2.568 1.00 0.20 C
HETATM 20 C15 MTX 1 1.814 6.210 2.467 1.00 0.18 C
HETATM 21 C16 MTX 1 1.852 6.341 2.474 1.00 0.17 C
HETATM 22 C MTX 1 1.819 6.563 2.583 1.00 0.23 C
HETATM 23 O MTX 1 1.752 6.628 2.678 1.00 0.26 O
HETATM 24 N MTX 1 1.933 6.598 2.514 1.00 0.21 N
HETATM 25 CA MTX 1 1.984 6.746 2.514 1.00 0.23 C
HETATM 26 CT MTX 1 2.016 6.755 2.364 1.00 0.23 C
HETATM 27 O1 MTX 1 2.029 6.666 2.285 1.00 0.21 O
HETATM 28 O2 MTX 1 1.992 6.875 2.315 1.00 0.27 O
HETATM 29 CB MTX 1 2.122 6.767 2.576 1.00 0.27 C
HETATM 30 CG MTX 1 2.089 6.764 2.732 1.00 0.36 C
HETATM 31 CD MTX 1 1.992 6.852 2.836 1.00 0.41 C
HETATM 32 OE1 MTX 1 1.941 6.837 2.959 1.00 0.49 O
HETATM 33 OE2 MTX 1 1.944 6.947 2.749 1.00 0.42 O
END
More information about the mmtk
mailing list