4dfr_grow.mol2

药物开发中的基于结构的从头设计代码

#	Name:			DIHYDROFOLATE REDUCTASE (E.C.1.5.1.3) COMPLEX WITH
#	Creating user name:	arthur
#	Creation time:		Tue Feb  2 14:09:32 1999

#	Modifying user name:	arthur
#	Modification time:	Tue Feb  2 15:06:04 1999

@<TRIPOS>MOLECULE
DIHYDROFOLATE REDUCTASE (E.C.1.5.1.3) COMPLEX WITH
   24    24     1     0     1
SMALL
GAST_HUCK
INVALID_CHARGES

@<TRIPOS>DICT
PROTEIN PROTEIN
@<TRIPOS>ATOM
      1 H1         17.0270   58.0096   24.6106 H         1 <1>         0.0000 
      2 H2         18.5615   58.9377   24.5066 H.spc     1 <1>         0.0000 
      3 H3         17.1708   59.3813   23.4598 H         1 <1>         0.0000 
      4 H4         15.8667   59.8852   27.4110 H         1 <1>         0.0000 
      5 H5         16.9176   58.4620   27.1002 H         1 <1>         0.0000 
      6 H6         15.3689   58.6466   26.2091 H         1 <1>         0.0000 
      7 H7         16.9514   64.1234   27.5607 H         1 <1>         0.0000 
      8 H8         16.1574   61.7943   27.4240 H         1 <1>         0.0000 
      9 H9         18.4727   61.5097   23.8241 H         1 <1>         0.0000 
     10 H10        19.1116   63.8739   23.9562 H         1 <1>         0.0000 
     11 H11        19.5702   66.9457   25.0293 H.spc     1 <1>         0.0000 
     12 H12        19.9111   65.2733   24.7345 H         1 <1>         0.0000 
     13 C9         17.4650   59.0060   24.4510 C.3       1 <1>         0.0742 
     14 N10        16.9570   59.9670   25.5330 N.3       1 <1>        -0.2375 
     15 CM         16.2250   59.1840   26.6430 C.3       1 <1>         0.0105 
     16 C11        18.1220   64.1000   25.8050 C.ar      1 <1>         0.0364 
     17 C12        17.2880   63.5110   26.7320 C.ar      1 <1>        -0.0537 
     18 C13        16.8450   62.1950   26.6880 C.ar      1 <1>        -0.0411 
     19 C14        17.3200   61.4520   25.6800 C.ar      1 <1>         0.0361 
     20 C15        18.1410   62.0980   24.6720 C.ar      1 <1>        -0.0411 
     21 C16        18.5180   63.4140   24.7380 C.ar      1 <1>        -0.0537 
     22 C          18.1920   65.6260   25.8340 C.2       1 <1>         0.1983 
     23 O          17.5160   66.2800   26.7830 O.2       1 <1>        -0.3906 
     24 N          19.3290   65.9810   25.1350 N.am      1 <1>        -0.2710 
@<TRIPOS>BOND
     1   13    1 1    
     2   13    2 1    
     3   13    3 1    
     4   15    4 1    
     5   15    5 1    
     6   15    6 1    
     7   17    7 1    
     8   18    8 1    
     9   20    9 1    
    10   21   10 1    
    11   24   11 1    
    12   24   12 1    
    13   13   14 1    
    14   14   15 1    
    15   14   19 1    
    16   17   16 ar   
    17   18   17 ar   
    18   19   18 ar   
    19   19   20 ar   
    20   20   21 ar   
    21   21   16 ar   
    22   16   22 1    
    23   22   23 2    
    24   22   24 am   
@<TRIPOS>SUBSTRUCTURE
     1 ****       13 TEMP              0 ****  ****    0 ROOT 
@<TRIPOS>SET
UNK_ATOMS       STATIC     ATOMS    AMSOM    **** Atom types guessed for these atoms
33 0 0 0 0 0 0 0 0 0 0 0 0 13 14 15 16 17 18 19 \
 20 21 22 23 24 0 0 0 0 0 0 0 0 0