File size: 4,831 Bytes
bf004e2 | 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 | {
"archetype": {
"ID": "GS00043",
"name": "LFucpa1-2[DGalpa1-3]DGalpb1-4DGalpNAca1-OH",
"glycam": "LFucpa1-2[DGalpa1-3]DGalpb1-4DGalpNAc",
"iupac": "Fuc(a1-2)[Gal(a1-3)]Gal(b1-4)GalNAc",
"iupac_extended": "α-D-Galp-(1→3)[α-L-Fucp-(1→2)]-β-D-Galp-(1→4)-D-GalNAc",
"glytoucan": "G75694CL",
"wurcs": "WURCS=2.0/4,4,3/[u2112h_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2112h-1a_1-5]/1-2-3-4/a4-b1_b2-c1_b3-d1",
"glycoct": "RES\n1b:b-dgal-HEX-1:5\n2s:n-acetyl\n3b:b-dgal-HEX-1:5\n4b:a-lgal-HEX-1:5|6:d\n5b:a-dgal-HEX-1:5\nLIN\n1:1d(2+1)2n\n2:1o(4+1)3d\n3:3o(2+1)4d\n4:3o(3+1)5d\n",
"smiles": "O1C(O)[C@H](NC(C)=O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]1CO",
"oxford": null,
"mass": 691.25,
"motifs": [],
"termini": [
"Fuc(a1-2)",
"Gal(a1-3)"
],
"components": {
"Gal": 2,
"Fuc": 1,
"GalNAc": 1
},
"composition": {
"Hex": 2,
"HexNAc": 1,
"dHex": 1
},
"rot_bonds": 1,
"hbond_donor": 5,
"hbond_acceptor": 6,
"entropy": 8.994017558665327,
"clusters": {
"Cluster 0": 34.67,
"Cluster 1": 25.74,
"Cluster 2": 15.87,
"Cluster 3": 13.73,
"Cluster 4": 9.99
},
"coverage_clusters": {
"Cluster 0": 53.9313,
"Cluster 1": 13.9119,
"Cluster 2": 11.0122,
"Cluster 3": 6.536,
"Cluster 4": 4.3329,
"Cluster 5": 3.8463,
"Cluster 6": 2.3164,
"Cluster 7": 1.7665,
"Cluster 8": 1.1599,
"Cluster 9": 0.8566,
"Cluster 10": 0.33
},
"silhouette_scores": {
"2": 0.7600211362448992,
"3": 0.37111766081021713,
"4": 0.427319012757326,
"5": 0.3830604786870321,
"6": 0.33717411080594234,
"7": 0.36373664668036154,
"8": 0.35793053145166953
},
"coverage_clusters_per_main": {
"0": [
9
],
"1": [
2,
4,
6
],
"2": [
0
],
"3": [
1,
5,
7
],
"4": [
3,
8,
10
]
},
"pca_variance": {
"explained_variance_ratio": [
0.3376134689780753,
0.08501240174283146,
0.054919432262303274,
0.03494501518221526,
0.03255563199281699,
0.021603578377699585,
0.019003362422295018,
0.017320171901434284,
0.01672817669387721,
0.01412619000569127
],
"cumulative_variance": [
0.3376134689780753,
0.4226258707209068,
0.4775453029832101,
0.5124903181654253,
0.5450459501582423,
0.5666495285359419,
0.5856528909582369,
0.6029730628596712,
0.6197012395535484,
0.6338274295592397
],
"n_components": 10
},
"length": 1.5,
"package": "GROMACS",
"forcefield": "GLYCAM_06j",
"temperature": 300.0,
"pressure": 1.0,
"salt": "200"
},
"alpha": {
"ID": "GS00043",
"name": "LFucpa1-2[DGalpa1-3]DGalpb1-4DGalpNAca1-OH",
"glycam": "LFucpa1-2[DGalpa1-3]DGalpb1-4DGalpNAca1-OH",
"iupac": "Fuc(a1-2)[Gal(a1-3)]Gal(b1-4)GalNAc(a1-",
"iupac_extended": "α-D-Galp-(1→3)[α-L-Fucp-(1→2)]-β-D-Galp-(1→4)-α-D-GalpNAc-(1→",
"glytoucan": "G09236AJ",
"wurcs": "WURCS=2.0/4,4,3/[a2112h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2112h-1a_1-5]/1-2-3-4/a4-b1_b2-c1_b3-d1"
},
"beta": {
"ID": "GS00043",
"name": "LFucpa1-2[DGalpa1-3]DGalpb1-4DGalpNAca1-OH",
"glycam": "LFucpa1-2[DGalpa1-3]DGalpb1-4DGalpNAcb1-OH",
"iupac": "Fuc(a1-2)[Gal(a1-3)]Gal(b1-4)GalNAc(b1-",
"iupac_extended": "α-D-Galp-(1→3)[α-L-Fucp-(1→2)]-β-D-Galp-(1→4)-β-D-GalpNAc-(1→",
"glytoucan": "G04847LU",
"wurcs": "WURCS=2.0/4,4,3/[a2112h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2112h-1a_1-5]/1-2-3-4/a4-b1_b2-c1_b3-d1"
},
"search_meta": {
"common_names": [],
"description": "",
"keywords": []
}
} |