KEGG   RPAIR: RP00772Help
Entry
RP00772                     RPair                                  

Name
C04884_C06135
Compound
C04884  
N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide
C06135  
GA2
Type
main
RDM
1
1     O2a-O1a:C1z-*:C1y-C1y
RClass
Related pair
Reaction
Enzyme
2.4.99.9     3.2.1.18
KCF data Show

ALIGN       60
            1     2:O2a   1:O1a #R1
            2     6:C1y   2:C1y #M1
            3     9:C1y   3:C1y
            4    10:C1y   4:C1y
            5    14:C1y   5:C1y
            6    15:O2a   6:O2a
            7    16:C1y   7:C1y
            8    17:O1a   8:O1a
            9    21:O2x   9:O2x
            10   22:C1b  10:C1b
            11   23:C1y  11:C1y
            12   24:O2a  12:O2a
            13   28:C1y  13:C1y
            14   29:O2x  14:O2x
            15   30:C1y  15:C1y
            16   34:C1y  16:C1y
            17   35:N1b  17:N1b
            18   36:C1y  18:C1y
            19   37:C1y  19:C1y
            20   38:C1y  20:C1y
            21   39:C1y  21:C1y
            22   40:O1a  22:O1a
            23   41:C5a  23:C5a
            24   42:C1b  24:C1b
            25   43:O2x  25:O2x
            26   44:C1b  26:C1b
            27   45:C1y  27:C1y
            28   46:O1a  28:O1a
            29   47:O1a  29:O1a
            30   48:C1a  30:C1a
            31   49:O5a  31:O5a
            32   50:C1y  32:C1y
            33   51:O1a  33:O1a
            34   52:O2a  34:O2a
            35   53:C1b  35:C1b
            36   54:C1c  36:C1c
            37   55:C1c  37:C1c
            38   56:N1b  38:N1b
            39   57:C2b  39:C2b
            40   58:O1a  40:O1a
            41   59:C5a  41:C5a
            42   60:C2b  42:C2b
            43   61:O5a  43:O5a
            44   62:R    44:R  
            45   63:C1b  45:C1b
            46   64:C1b  46:C1b
            47   65:C1b  47:C1b
            48   66:C1b  48:C1b
            49   67:C1b  49:C1b
            50   68:C1b  50:C1b
            51   69:C1b  51:C1b
            52   70:C1b  52:C1b
            53   71:C1b  53:C1b
            54   72:C1b  54:C1b
            55   73:C1b  55:C1b
            56   74:C1b  56:C1b
            57   75:C1a  57:C1a
            58   78:O1a  58:O1a
            59   79:O1a  59:O1a
            60   80:O1a  60:O1a
            -     1:C1z     *   #D1
ENTRY1      
 COMPOUND  C04884
 ATOM      80
            1   C1z C    14.4315  -19.4262
            2   O2a O    11.9696  -17.0106
            3   O2x O    14.4315  -20.8198
            4   C1x C    15.5928  -18.7294
            5   C6a C    13.2238  -19.7514
            6   C1y C    11.9696  -15.7565
            7   C1y C    15.6394  -21.4700
            8   C1y C    16.8006  -19.4262
            9   C1y C    10.8082  -15.0597
            10  C1y C    13.1772  -15.0597
            11  C1y C    16.8006  -20.7732
            12  C1c C    15.6394  -22.8636
            13  O1a O    17.9619  -18.7294
            14  C1y C    10.8082  -13.6661
            15  O2a O     9.6006  -15.7100
            16  C1y C    13.1772  -13.6661
            17  O1a O    14.3387  -15.7565
            18  N1b N    17.9619  -21.4700
            19  C1c C    14.4779  -23.5140
            20  O1a O    16.8470  -23.5140
            21  O2x O    11.9696  -13.0158
            22  C1b C     9.6006  -13.0158
            23  C1y C     8.3928  -16.4532
            24  O2a O    14.3387  -13.0158
            25  C5a C    19.1696  -20.7732
            26  O1a O    13.3166  -22.8636
            27  C1b C    14.4779  -24.8611
            28  C1y C     8.3928  -17.8468
            29  O2x O     7.1850  -15.7565
            30  C1y C    15.5000  -12.3191
            31  O5a O    19.1696  -19.3797
            32  C1a C    20.3309  -21.4237
            33  O1a O    13.3166  -25.5579
            34  C1y C     7.1850  -18.5436
            35  N1b N     9.6006  -18.5436
            36  C1y C     5.9772  -16.4532
            37  C1y C    15.5000  -10.9719
            38  C1y C    16.7077  -13.0158
            39  C1y C     5.9772  -17.8468
            40  O1a O     7.1850  -19.8907
            41  C5a C     9.6006  -19.9372
            42  C1b C     4.7695  -15.8029
            43  O2x O    16.7077  -10.2751
            44  C1b C    14.3387  -10.2751
            45  C1y C    17.8690  -12.3191
            46  O1a O    16.6612  -14.3629
            47  O1a O     4.7695  -18.5436
            48  C1a C    10.8082  -20.6339
            49  O5a O     8.3928  -20.6339
            50  C1y C    17.8690  -10.9719
            51  O1a O    19.0767  -13.0158
            52  O2a O    19.0767  -10.2751
            53  C1b C    20.2845  -10.9719
            54  C1c C    21.4458  -10.2287
            55  C1c C    22.6535  -10.9255
            56  N1b N    21.4458   -8.8816
            57  C2b C    23.8614  -10.2287
            58  O1a O    22.7000  -12.3655
            59  C5a C    22.6071   -8.1384
            60  C2b C    25.0690  -10.9255
            61  O5a O    22.6071   -6.7912
            62  R   R    23.8148   -8.8351
            63  C1b C    26.2768  -10.1822
            64  C1b C    27.4846  -10.8790
            65  C1b C    28.6923  -10.1822
            66  C1b C    29.9001  -10.8326
            67  C1b C    31.1079  -10.1358
            68  C1b C    32.3156  -10.8326
            69  C1b C    33.5233  -10.1358
            70  C1b C    34.7311  -10.7861
            71  C1b C    35.9389  -10.0893
            72  C1b C    37.1466  -10.7861
            73  C1b C    38.3544  -10.0893
            74  C1b C    39.5621  -10.7397
            75  C1a C    40.7698  -10.0429
            76  O6a O    12.2483  -18.7759
            77  O6a O    12.8522  -21.0985
            78  O1a O    13.1202  -10.9515
            79  O1a O     8.4149  -13.7480
            80  O1a O     3.5838  -16.5351
 BOND      83
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   27  33 1
            33   28  34 1
            34   28  35 1 #Down
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1
            41   36  42 1 #Up
            42   37  43 1
            43   37  44 1 #Up
            44   38  45 1
            45   38  46 1 #Up
            46   39  47 1 #Up
            47   41  48 1
            48   41  49 2
            49   43  50 1
            50   45  51 1 #Down
            51   50  52 1 #Up
            52    8  11 1
            53   16  21 1
            54   36  39 1
            55   45  50 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   54  56 1 #Down
            60   55  57 1
            61   55  58 1 #Up
            62   56  59 1
            63   57  60 2
            64   59  61 2
            65   59  62 1
            66   60  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79    5  76 1
            80    5  77 2
            81   44  78 1
            82   22  79 1
            83   42  80 1
ENTRY2      
 COMPOUND  C06135
 ATOM      60
            1   O1a O    21.5363  -25.8540
            2   C1y C    21.5363  -24.5998
            3   C1y C    20.3749  -23.9030
            4   C1y C    22.7439  -23.9030
            5   C1y C    20.3749  -22.5094
            6   O2a O    19.1672  -24.5534
            7   C1y C    22.7439  -22.5094
            8   O1a O    23.9053  -24.5998
            9   O2x O    21.5363  -21.8592
            10  C1b C    19.1672  -21.8592
            11  C1y C    17.9595  -25.2966
            12  O2a O    23.9053  -21.8592
            13  C1y C    17.9595  -26.6901
            14  O2x O    16.7516  -24.5998
            15  C1y C    25.0666  -21.1624
            16  C1y C    16.7516  -27.3869
            17  N1b N    19.1672  -27.3869
            18  C1y C    15.5439  -25.2966
            19  C1y C    25.0666  -19.8153
            20  C1y C    26.2744  -21.8592
            21  C1y C    15.5439  -26.6901
            22  O1a O    16.7516  -28.7341
            23  C5a C    19.1672  -28.7805
            24  C1b C    14.3362  -24.6462
            25  O2x O    26.2744  -19.1185
            26  C1b C    23.9053  -19.1185
            27  C1y C    27.4357  -21.1624
            28  O1a O    26.2278  -23.2062
            29  O1a O    14.3362  -27.3869
            30  C1a C    20.3749  -29.4773
            31  O5a O    17.9595  -29.4773
            32  C1y C    27.4357  -19.8153
            33  O1a O    28.6434  -21.8592
            34  O2a O    28.6434  -19.1185
            35  C1b C    29.8512  -19.8153
            36  C1c C    31.0125  -19.0720
            37  C1c C    32.2202  -19.7688
            38  N1b N    31.0125  -17.7249
            39  C2b C    33.4280  -19.0720
            40  O1a O    32.2666  -21.2088
            41  C5a C    32.1738  -16.9817
            42  C2b C    34.6357  -19.7688
            43  O5a O    32.1738  -15.6346
            44  R   R    33.3815  -17.6785
            45  C1b C    35.8434  -19.0255
            46  C1b C    37.0513  -19.7223
            47  C1b C    38.2590  -19.0255
            48  C1b C    39.4667  -19.6760
            49  C1b C    40.6746  -18.9792
            50  C1b C    41.8822  -19.6760
            51  C1b C    43.0900  -18.9792
            52  C1b C    44.2978  -19.6294
            53  C1b C    45.5055  -18.9326
            54  C1b C    46.7133  -19.6294
            55  C1b C    47.9210  -18.9326
            56  C1b C    49.1288  -19.5830
            57  C1a C    50.3365  -18.8862
            58  O1a O    22.6869  -19.7948
            59  O1a O    17.9815  -22.5913
            60  O1a O    13.1505  -25.3785
 BOND      62
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12   11  13 1
            13   11  14 1
            14   15  12 1 #Down
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   18  24 1 #Up
            24   19  25 1
            25   19  26 1 #Up
            26   20  27 1
            27   20  28 1 #Up
            28   21  29 1 #Up
            29   23  30 1
            30   23  31 2
            31   25  32 1
            32   27  33 1 #Down
            33   32  34 1 #Up
            34    7   9 1
            35   18  21 1
            36   27  32 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   36  38 1 #Down
            41   37  39 1
            42   37  40 1 #Up
            43   38  41 1
            44   39  42 2
            45   41  43 2
            46   41  44 1
            47   42  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   48  49 1
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   55  56 1
            59   56  57 1
            60   26  58 1
            61   10  59 1
            62   24  60 1

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