4dfr.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 133 行

#	Name:			DIHYDROFOLATE REDUCTASE (E.C.1.5.1.3) COMPLEX WITH
#	Creating user name:	arthur
#	Creation time:		Mon Feb  1 15:23:56 1999

#	Modifying user name:	arthur
#	Modification time:	Mon Feb  1 16:20:24 1999

@<TRIPOS>MOLECULE
DIHYDROFOLATE REDUCTASE (E.C.1.5.1.3) COMPLEX WITH
   53    55     1     0     1
SMALL
GAST_HUCK
INVALID_CHARGES

@<TRIPOS>DICT
PROTEIN PROTEIN
@<TRIPOS>ATOM
      1 N1         22.9830   58.6670   24.4880 N.ar      1 MTX1       -0.2668 
      2 C2         23.4680   58.2150   23.2820 C.ar      1 MTX1        0.1670 
      3 NA2        24.7970   58.2230   23.2080 N.pl3     1 MTX1       -0.3051 
      4 N3         22.7920   57.8190   22.2300 N.ar      1 MTX1       -0.2298 
      5 C4         21.4590   57.8030   22.0680 C.ar      1 MTX1        0.1540 
      6 NA4        20.8210   57.4400   21.0750 N.pl3     1 MTX1       -0.3052 
      7 C4A        20.9000   58.3040   23.3630 C.ar      1 MTX1        0.1326 
      8 N5         19.5580   58.5140   23.3700 N.ar      1 MTX1       -0.2619 
      9 C6         18.9890   58.9820   24.4220 C.ar      1 MTX1        0.0796 
     10 C7         19.7810   59.2560   25.6280 C.ar      1 MTX1        0.0475 
     11 N8         21.0960   59.1760   25.5620 N.ar      1 MTX1       -0.2650 
     12 C8A        21.6080   58.5940   24.3630 C.ar      1 MTX1        0.1183 
     13 C9         17.4650   59.0060   24.4510 C.3       1 MTX1        0.0742 
     14 N10        16.9570   59.9670   25.5330 N.3       1 MTX1       -0.2375 
     15 CM         16.2250   59.1840   26.6430 C.3       1 MTX1        0.0105 
     16 C11        18.1220   64.1000   25.8050 C.ar      1 MTX1        0.0364 
     17 C12        17.2880   63.5110   26.7320 C.ar      1 MTX1       -0.0537 
     18 C13        16.8450   62.1950   26.6880 C.ar      1 MTX1       -0.0411 
     19 C14        17.3200   61.4520   25.6800 C.ar      1 MTX1        0.0361 
     20 C15        18.1410   62.0980   24.6720 C.ar      1 MTX1       -0.0411 
     21 C16        18.5180   63.4140   24.7380 C.ar      1 MTX1       -0.0537 
     22 C          18.1920   65.6260   25.8340 C.2       1 MTX1        0.1983 
     23 O          17.5160   66.2800   26.7830 O.2       1 MTX1       -0.3906 
     24 N          19.3290   65.9810   25.1350 N.am      1 MTX1       -0.2710 
     25 CA         19.8370   67.4590   25.1350 C.3       1 MTX1        0.0833 
     26 CT         20.1590   67.5480   23.6350 C.2       1 MTX1        0.0533 
     27 O1         20.2890   66.6590   22.8480 O.co2     1 MTX1       -0.5642 
     28 O2         19.9210   68.7500   23.1490 O.co2     1 MTX1       -0.5642 
     29 CB         21.2170   67.6690   25.7610 C.3       1 MTX1       -0.0069 
     30 CG         20.8910   67.6360   27.3200 C.3       1 MTX1       -0.0091 
     31 CD         19.9210   68.5240   28.3570 C.2       1 MTX1        0.0283 
     32 OE1        19.4130   68.3710   29.5930 O.co2     1 MTX1       -0.5666 
     33 OE2        19.4410   69.4690   27.4890 O.co2     1 MTX1       -0.5666 
     34 H1         25.3560   58.5287   24.0173 H         1 MTX1        0.0000 
     35 H2         25.2664   57.9235   22.3414 H         1 MTX1        0.0000 
     36 H3         19.7918   57.4788   21.0817 H         1 MTX1        0.0000 
     37 H4         21.3181   57.0984   20.2401 H         1 MTX1        0.0000 
     38 H5         19.2899   59.5213   26.5630 H         1 MTX1        0.0000 
     39 H6         17.0921   57.9933   24.6640 H         1 MTX1        0.0000 
     40 H7         17.0906   59.3360   23.4707 H         1 MTX1        0.0000 
     41 H8         15.8667   59.8852   27.4110 H         1 MTX1        0.0000 
     42 H9         16.9176   58.4620   27.1002 H         1 MTX1        0.0000 
     43 H10        15.3689   58.6466   26.2091 H         1 MTX1        0.0000 
     44 H11        16.9514   64.1234   27.5607 H         1 MTX1        0.0000 
     45 H12        16.1574   61.7943   27.4240 H         1 MTX1        0.0000 
     46 H13        18.4727   61.5097   23.8241 H         1 MTX1        0.0000 
     47 H14        19.1116   63.8739   23.9562 H         1 MTX1        0.0000 
     48 H15        19.8326   65.2849   24.6234 H         1 MTX1        0.0000 
     49 H16        19.0922   68.1738   25.5149 H         1 MTX1        0.0000 
     50 H17        21.6459   68.6374   25.4642 H         1 MTX1        0.0000 
     51 H18        21.9085   66.8605   25.4814 H         1 MTX1        0.0000 
     52 H19        21.8868   67.7379   27.7760 H         1 MTX1        0.0000 
     53 H20        20.5236   66.6097   27.4671 H         1 MTX1        0.0000 
@<TRIPOS>BOND
     1    1    2 ar   
     2    1   12 ar   
     3    2    3 1    
     4    2    4 ar   
     5    4    5 ar   
     6    5    6 1    
     7    5    7 ar   
     8    7    8 ar   
     9    7   12 ar   
    10    8    9 ar   
    11    9   10 ar   
    12    9   13 1    
    13   10   11 ar   
    14   11   12 ar   
    15   13   14 1    
    16   14   15 1    
    17   14   19 1    
    18   17   16 ar   
    19   18   17 ar   
    20   19   18 ar   
    21   19   20 ar   
    22   20   21 ar   
    23   21   16 ar   
    24   16   22 1    
    25   22   23 2    
    26   22   24 am   
    27   24   25 1    
    28   25   26 1    
    29   25   29 1    
    30   26   27 ar   
    31   26   28 ar   
    32   29   30 1    
    33   30   31 1    
    34   31   32 ar   
    35   31   33 ar   
    36    3   34 1    
    37    3   35 1    
    38    6   36 1    
    39    6   37 1    
    40   10   38 1    
    41   13   39 1    
    42   13   40 1    
    43   15   41 1    
    44   15   42 1    
    45   15   43 1    
    46   17   44 1    
    47   18   45 1    
    48   20   46 1    
    49   21   47 1    
    50   24   48 1    
    51   25   49 1    
    52   29   50 1    
    53   29   51 1    
    54   30   52 1    
    55   30   53 1    
@<TRIPOS>SUBSTRUCTURE
     1 MTX1        1 GROUP             0 A     ****    0 ROOT 
@<TRIPOS>SET
UNK_ATOMS       STATIC     ATOMS    AMSOM    **** Atom types guessed for these atoms
33 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \
 20 21 22 23 24 25 26 27 28 29 30 31 32 33