File size: 4,694 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 | {
"archetype": {
"ID": "GS00001",
"name": "DNeup5Gca2-3DGalpb1-4DGlcpa1-OH",
"glycam": "DNeup5Gca2-3DGalpb1-4DGlcp",
"iupac": "Neu5Gc(a2-3)Gal(b1-4)Glc",
"iupac_extended": "α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-D-Glc",
"glytoucan": "G38695WE",
"wurcs": "WURCS=2.0/3,3,2/[u2122h][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3/a4-b1_b3-c2",
"glycoct": "RES\n1b:b-dglc-HEX-1:5\n2b:b-dgal-HEX-1:5\n3b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n4s:n-glycolyl\nLIN\n1:1o(4+1)2d\n2:2o(3+2)3d\n3:3d(5+1)4n\n",
"smiles": "O1C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]1CO",
"oxford": null,
"mass": 649.21,
"motifs": [],
"termini": [
"Neu5Gc(a2-3)"
],
"components": {
"Neu5Gc": 1,
"Gal": 1,
"Glc": 1
},
"composition": {
"Hex": 2,
"Neu5Gc": 1
},
"rot_bonds": 12,
"hbond_donor": 14,
"hbond_acceptor": 20,
"entropy": 10.065379312141289,
"clusters": {
"Cluster 0": 35.69,
"Cluster 1": 26.71,
"Cluster 2": 21.78,
"Cluster 3": 12.18,
"Cluster 4": 3.63
},
"coverage_clusters": {
"Cluster 0": 36.7488,
"Cluster 1": 21.6478,
"Cluster 2": 18.4257,
"Cluster 3": 8.4517,
"Cluster 4": 5.9144,
"Cluster 5": 3.7871,
"Cluster 6": 1.5498,
"Cluster 7": 1.1749,
"Cluster 8": 0.8124,
"Cluster 9": 0.6424,
"Cluster 10": 0.5549,
"Cluster 11": 0.145,
"Cluster 12": 0.1125,
"Cluster 13": 0.0325
},
"silhouette_scores": {
"2": 0.3743617290500686,
"3": 0.45777173998767523,
"4": 0.4726679052710324,
"5": 0.3790089243138171,
"6": 0.35333630072941075,
"7": 0.3519328541390717,
"8": 0.3008343406916214
},
"coverage_clusters_per_main": {
"0": [
0,
8
],
"1": [
4,
5,
13
],
"2": [
2,
6,
9,
10
],
"3": [],
"4": [
1,
3,
7,
11,
12
]
},
"pca_variance": {
"explained_variance_ratio": [
0.18115023375391787,
0.13429807144402506,
0.05944877857088233,
0.0458009543984269,
0.04396628214163917,
0.039212355211333316,
0.028738340455322968,
0.027442605146435633,
0.023284288855357136,
0.019321717847951395
],
"cumulative_variance": [
0.18115023375391787,
0.3154483051979429,
0.37489708376882525,
0.42069803816725215,
0.4646643203088913,
0.5038766755202246,
0.5326150159755476,
0.5600576211219832,
0.5833419099773404,
0.6026636278252918
],
"n_components": 10
},
"length": 2.0,
"package": "GROMACS",
"forcefield": "GLYCAM_06j",
"temperature": 300.0,
"pressure": 1.0,
"salt": "150"
},
"alpha": {
"ID": "GS00001",
"name": "DNeup5Gca2-3DGalpb1-4DGlcpa1-OH",
"glycam": "DNeup5Gca2-3DGalpb1-4DGlcpa1-OH",
"iupac": "Neu5Gc(a2-3)Gal(b1-4)Glc(a1-",
"iupac_extended": "α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-α-D-Glcp-(1→",
"glytoucan": "G50281RU",
"wurcs": "WURCS=2.0/3,3,2/[a2122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3/a4-b1_b3-c2"
},
"beta": {
"ID": "GS00001",
"name": "DNeup5Gca2-3DGalpb1-4DGlcpa1-OH",
"glycam": "DNeup5Gca2-3DGalpb1-4DGlcpb1-OH",
"iupac": "Neu5Gc(a2-3)Gal(b1-4)Glc(b1-",
"iupac_extended": "α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-β-D-Glcp-(1→",
"glytoucan": "G75789AR",
"wurcs": "WURCS=2.0/3,3,2/[a2122h-1b_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3/a4-b1_b3-c2"
},
"search_meta": {
"common_names": [],
"description": "",
"keywords": []
}
} |