File size: 8,764 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 | {
"archetype": {
"ID": "GS00027",
"name": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
"glycam": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAc",
"iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)[Fuc(a1-3)[Gal(b1-4)]GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc",
"iupac_extended": "β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-D-GlcNAc",
"glytoucan": "G03093CG",
"wurcs": "WURCS=2.0/7,13,12/[u2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-4-2-6-7-2-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e3-f1_e4-g1_h2-i1_h6-l1_i4-j1_j3-k2_l4-m1",
"glycoct": "RES\n1b:b-dglc-HEX-1:5\n2s:n-acetyl\n3b:b-dglc-HEX-1:5\n4s:n-acetyl\n5b:b-dman-HEX-1:5\n6b:a-dman-HEX-1:5\n7b:b-dglc-HEX-1:5\n8s:n-acetyl\n9b:a-lgal-HEX-1:5|6:d\n10b:b-dgal-HEX-1:5\n11b:a-dman-HEX-1:5\n12b:b-dglc-HEX-1:5\n13s:n-acetyl\n14b:b-dgal-HEX-1:5\n15b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n16s:n-acetyl\n17b:b-dglc-HEX-1:5\n18s:n-acetyl\n19b:b-dgal-HEX-1:5\nLIN\n1:1d(2+1)2n\n2:1o(4+1)3d\n3:3d(2+1)4n\n4:3o(4+1)5d\n5:5o(3+1)6d\n6:6o(2+1)7d\n7:7d(2+1)8n\n8:7o(3+1)9d\n9:7o(4+1)10d\n10:5o(6+1)11d\n11:11o(2+1)12d\n12:12d(2+1)13n\n13:12o(4+1)14d\n14:14o(3+2)15d\n15:15d(5+1)16n\n16:11o(6+1)17d\n17:17d(2+1)18n\n18:17o(4+1)19d\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]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1CO",
"oxford": null,
"mass": 2442.88,
"motifs": [],
"termini": [
"Fuc(a1-3)",
"Gal(b1-4)",
"Neu5Ac(a2-3)"
],
"components": {
"GlcNAc": 5,
"Gal": 3,
"Man": 3,
"Neu5Ac": 1,
"Fuc": 1
},
"composition": {
"Hex": 6,
"HexNAc": 5,
"Neu5Ac": 1,
"dHex": 1
},
"rot_bonds": 1,
"hbond_donor": 5,
"hbond_acceptor": 6,
"entropy": 13.961628002687199,
"clusters": {
"Cluster 0": 25.66,
"Cluster 1": 22.91,
"Cluster 2": 21.99,
"Cluster 3": 19.74,
"Cluster 4": 9.7
},
"coverage_clusters": {
"Cluster 0": 24.3444,
"Cluster 1": 14.8667,
"Cluster 2": 7.5333,
"Cluster 3": 6.5778,
"Cluster 4": 5.4111,
"Cluster 5": 4.6778,
"Cluster 6": 4.1556,
"Cluster 7": 4.1333,
"Cluster 8": 3.7667,
"Cluster 9": 2.8,
"Cluster 10": 2.3111,
"Cluster 11": 2.1,
"Cluster 12": 1.9889,
"Cluster 13": 1.8667,
"Cluster 14": 1.6222,
"Cluster 15": 1.6111,
"Cluster 16": 1.2667,
"Cluster 17": 1.1111,
"Cluster 18": 1.1,
"Cluster 19": 1.0333,
"Cluster 20": 1.0111,
"Cluster 21": 0.8333,
"Cluster 22": 0.8222,
"Cluster 23": 0.7444,
"Cluster 24": 0.6778,
"Cluster 25": 0.6667,
"Cluster 26": 0.6,
"Cluster 27": 0.1556,
"Cluster 28": 0.0778,
"Cluster 29": 0.0667,
"Cluster 30": 0.0667
},
"silhouette_scores": {
"2": 0.3667781863201492,
"3": 0.401805434982955,
"4": 0.42556177254975625,
"5": 0.3448700714577757,
"6": 0.2942146806758825,
"7": 0.2613087631957428,
"8": 0.3027787293809969
},
"coverage_clusters_per_main": {
"0": [
2,
5,
7,
12,
16,
18,
22,
25,
30
],
"1": [
6,
9,
19,
21
],
"2": [
1,
3,
10,
11,
14,
15,
17,
23,
24,
27,
28,
29
],
"3": [
0,
13,
20
],
"4": [
4,
8,
26
]
},
"pca_variance": {
"explained_variance_ratio": [
0.16299865604649463,
0.10495857117862582,
0.08258864052700249,
0.06113132109958842,
0.055243360389820285,
0.04723892661297323,
0.03490735562210602,
0.028566966591042266,
0.025119368109116958,
0.020548041658497482
],
"cumulative_variance": [
0.16299865604649463,
0.26795722722512044,
0.35054586775212293,
0.41167718885171134,
0.46692054924153165,
0.5141594758545048,
0.5490668314766108,
0.5776337980676531,
0.6027531661767701,
0.6233012078352675
],
"n_components": 10
},
"length": 4.5,
"package": "AMBER",
"forcefield": "GLYCAM_06j",
"temperature": 300.0,
"pressure": 1.0,
"salt": "200"
},
"alpha": {
"ID": "GS00027",
"name": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
"glycam": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH",
"iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)[Fuc(a1-3)[Gal(b1-4)]GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc(a1-",
"iupac_extended": "β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-α-D-GlcpNAc-(1→",
"glytoucan": "G72138YE",
"wurcs": "WURCS=2.0/7,13,12/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-4-2-6-7-2-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e3-f1_e4-g1_h2-i1_h6-l1_i4-j1_j3-k2_l4-m1"
},
"beta": {
"ID": "GS00027",
"name": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
"glycam": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
"iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)[Fuc(a1-3)[Gal(b1-4)]GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc(b1-",
"iupac_extended": "β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-β-D-GlcpNAc-(1→",
"glytoucan": "G31984FM",
"wurcs": "WURCS=2.0/6,13,12/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-1-2-3-1-4-5-3-1-5-6-1-5/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e3-f1_e4-g1_h2-i1_h6-l1_i4-j1_j3-k2_l4-m1"
},
"search_meta": {
"common_names": [],
"description": "",
"keywords": [
"N-Glycan"
]
}
} |