File size: 7,316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 | {
"archetype": {
"ID": "GS00040",
"name": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpAb1-OH",
"glycam": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpA",
"iupac": "GlcNS(a1-4)IdoA(a1-4)GlcNS(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc(a1-4)GlcA",
"iupac_extended": "α-D-GlcpN2S-(1→4)-α-L-IdopA-(1→4)-α-D-GlcpN2S-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpNAc-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpN2S-(1→4)-α-L-IdopA-(1→4)-α-D-GlcpNAc-(1→4)-D-GlcA",
"glytoucan": "G87877UE",
"wurcs": "WURCS=2.0/5,10,9/[u2122A][a2122h-1a_1-5_2*NCC/3=O][a2121A-1a_1-5][a2122h-1a_1-5_2*NSO/3=O/3=O][a2122A-1b_1-5]/1-2-3-4-5-2-5-4-3-4/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1_g4-h1_h4-i1_i4-j1",
"glycoct": "RES\n1b:b-dglc-HEX-1:5|-1:a\n2b:a-dglc-HEX-1:5\n3s:n-acetyl\n4b:a-lido-HEX-1:5|-1:a\n5b:a-dglc-HEX-1:5\n6s:n-sulfate\n7b:b-dglc-HEX-1:5|-1:a\n8b:a-dglc-HEX-1:5\n9s:n-acetyl\n10b:b-dglc-HEX-1:5|-1:a\n11b:a-dglc-HEX-1:5\n12s:n-sulfate\n13b:a-lido-HEX-1:5|-1:a\n14b:a-dglc-HEX-1:5\n15s:n-sulfate\nLIN\n1:1o(4+1)2d\n2:2d(2+1)3n\n3:2o(4+1)4d\n4:4o(4+1)5d\n5:5d(-1+1)6n\n6:5o(4+1)7d\n7:7o(4+1)8d\n8:8d(2+1)9n\n9:8o(4+1)10d\n10:10o(4+1)11d\n11:11d(-1+1)12n\n12:11o(4+1)13d\n13:13o(4+1)14d\n14:14d(-1+1)15n\n",
"smiles": "O1C(O)[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C(=O)O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C(=O)O)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NS(=O)(=O)O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8NS(=O)(=O)O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NS(=O)(=O)O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1C(=O)O",
"oxford": null,
"mass": 2027.41,
"motifs": [],
"termini": [
"GlcNS(a1-4)"
],
"components": {
"GlcNS": 3,
"GlcA": 3,
"IdoA": 2,
"GlcNAc": 2
},
"composition": {
"HexA": 5,
"HexN": 3,
"HexNAc": 2,
"S": 3
},
"rot_bonds": 1,
"hbond_donor": 5,
"hbond_acceptor": 6,
"entropy": 13.704902004871958,
"clusters": {
"Cluster 0": 43.21,
"Cluster 1": 31.28,
"Cluster 2": 12.91,
"Cluster 3": 10.83,
"Cluster 4": 1.77
},
"coverage_clusters": {
"Cluster 0": 42.3179,
"Cluster 1": 23.8787,
"Cluster 2": 11.1559,
"Cluster 3": 4.4184,
"Cluster 4": 4.4084,
"Cluster 5": 4.3672,
"Cluster 6": 3.3316,
"Cluster 7": 1.5569,
"Cluster 8": 1.0412,
"Cluster 9": 0.7812,
"Cluster 10": 0.6645,
"Cluster 11": 0.3678,
"Cluster 12": 0.3167,
"Cluster 13": 0.2334,
"Cluster 14": 0.1811,
"Cluster 15": 0.1556,
"Cluster 16": 0.1378,
"Cluster 17": 0.1311,
"Cluster 18": 0.1167,
"Cluster 19": 0.1133,
"Cluster 20": 0.0867,
"Cluster 21": 0.0711,
"Cluster 22": 0.0545,
"Cluster 23": 0.0333,
"Cluster 24": 0.0211,
"Cluster 25": 0.0167,
"Cluster 26": 0.0156,
"Cluster 27": 0.0144,
"Cluster 28": 0.0111
},
"silhouette_scores": {
"2": 0.5404357041434086,
"3": 0.35089389871719073,
"4": 0.23023185875817367,
"5": 0.24396701513271257,
"6": 0.25079647085277196,
"7": 0.2570566646027742,
"8": 0.2422793877385002
},
"coverage_clusters_per_main": {
"0": [
11,
13
],
"1": [
1,
3,
6,
15,
16,
24,
25
],
"2": [
2,
10,
14,
19,
20,
26
],
"3": [
4,
5,
7,
8,
9,
12,
17,
18,
22,
23,
28
],
"4": [
0,
21,
27
]
},
"pca_variance": {
"explained_variance_ratio": [
0.2603447592889585,
0.08781123397366335,
0.05334439913943329,
0.049423602268955535,
0.035518390774922456,
0.029035154052733974,
0.02581097169158071,
0.02149128160463206,
0.01845650642096005,
0.015686937206596592
],
"cumulative_variance": [
0.2603447592889585,
0.34815599326262187,
0.40150039240205515,
0.4509239946710107,
0.48644238544593316,
0.5154775394986671,
0.5412885111902479,
0.56277979279488,
0.5812362992158401,
0.5969232364224367
],
"n_components": 10
},
"length": 1.5,
"package": "AMBER",
"forcefield": "GLYCAM_06j_GAG",
"temperature": 300.0,
"pressure": 1.0,
"salt": "200"
},
"alpha": {
"ID": "GS00040",
"name": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpAb1-OH",
"glycam": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpAa1-OH",
"iupac": "GlcNS(a1-4)IdoA(a1-4)GlcNS(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc(a1-4)GlcA(a1-",
"iupac_extended": "α-D-GlcpN2S-(1→4)-α-L-IdopA-(1→4)-α-D-GlcpN2S-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpNAc-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpN2S-(1→4)-α-L-IdopA-(1→4)-α-D-GlcpNAc-(1→4)-α-D-GlcpA-(1→",
"glytoucan": null,
"wurcs": "WURCS=2.0/5,10,9/[a2122A-1a_1-5][a2122h-1a_1-5_2*NCC/3=O][a2121A-1a_1-5][a2122h-1a_1-5_2*NSO/3=O/3=O][a2122A-1b_1-5]/1-2-3-4-5-2-5-4-3-4/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1_g4-h1_h4-i1_i4-j1"
},
"beta": {
"ID": "GS00040",
"name": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpAb1-OH",
"glycam": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpAb1-OH",
"iupac": "GlcNS(a1-4)IdoA(a1-4)GlcNS(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc(a1-4)GlcA(b1-",
"iupac_extended": null,
"glytoucan": null,
"wurcs": null
},
"search_meta": {
"common_names": [],
"description": "",
"keywords": [
"GAG"
]
}
} |