4dfr_link.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 90 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 16:17:32 1999

@<TRIPOS>MOLECULE
DIHYDROFOLATE REDUCTASE (E.C.1.5.1.3) COMPLEX WITH
   32    31     3     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 H8         20.2311   67.3794   24.6689 H.spc     2 <2>         0.0000 
     15 H9         20.8608   67.9469   26.3175 H.spc     3 <3>         0.0000 
     16 H10        17.1351   59.6680   25.1962 H.spc     1 MTX1        0.0000 
     17 CT         20.1590   67.5480   23.6350 C.2       2 <2>         0.0533 
     18 O1         20.2890   66.6590   22.8480 O.co2     2 <2>        -0.5642 
     19 O2         19.9210   68.7500   23.1490 O.co2     2 <2>        -0.5642 
     20 CG         20.8910   67.6360   27.3200 C.3       3 <3>        -0.0091 
     21 CD         19.9210   68.5240   28.3570 C.2       3 <3>         0.0283 
     22 OE1        19.4130   68.3710   29.5930 O.co2     3 <3>        -0.5666 
     23 OE2        19.4410   69.4690   27.4890 O.co2     3 <3>        -0.5666 
     24 H1         25.3560   58.5287   24.0173 H         1 MTX1        0.0000 
     25 H2         25.2664   57.9235   22.3414 H         1 MTX1        0.0000 
     26 H3         19.7918   57.4788   21.0817 H         1 MTX1        0.0000 
     27 H4         21.3181   57.0984   20.2401 H         1 MTX1        0.0000 
     28 H5         19.2899   59.5213   26.5630 H         1 MTX1        0.0000 
     29 H6         17.0921   57.9933   24.6640 H         1 MTX1        0.0000 
     30 H7         17.0906   59.3360   23.4707 H         1 MTX1        0.0000 
     31 H19        21.8868   67.7379   27.7760 H         3 <3>         0.0000 
     32 H20        20.5236   66.6097   27.4671 H         3 <3>         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   17   14 1    
    16   20   15 1    
    17   13   16 1    
    18   17   18 ar   
    19   17   19 ar   
    20   20   21 1    
    21   21   22 ar   
    22   21   23 ar   
    23    3   24 1    
    24    3   25 1    
    25    6   26 1    
    26    6   27 1    
    27   10   28 1    
    28   13   29 1    
    29   13   30 1    
    30   20   31 1    
    31   20   32 1    
@<TRIPOS>SUBSTRUCTURE
     1 MTX1        1 GROUP             0 A     ****    0 ROOT 
     2 ****       17 TEMP              0 ****  ****    0 ROOT 
     3 ****       20 TEMP              0 ****  ****    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 0 0 0 0 0 0 \
 0 0 0 0 0 0 17 18 19 0 20 21 22 23