File size: 8,822 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 | {
"archetype": {
"ID": "GS00031",
"name": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
"glycam": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAc",
"iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-6)[Gal(b1-4)GlcNAc(b1-2)]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)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→3)-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": "G47763TG",
"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]/1-2-3-4-2-5-6-4-2-6-2-6-7/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e3-f1_e4-g1_h2-i1_h6-k1_i4-j1_k4-l1_l3-m2",
"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:b-dglc-HEX-1:5\n16s:n-acetyl\n17b:b-dgal-HEX-1:5\n18b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n19s:n-acetyl\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\n14:11o(6+1)15d\n15:15d(2+1)16n\n16:15o(4+1)17d\n17:17o(3+2)18d\n18:18d(5+1)19n\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@]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]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](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": 14.055680155472263,
"clusters": {
"Cluster 0": 31.0,
"Cluster 1": 20.89,
"Cluster 2": 16.97,
"Cluster 3": 15.68,
"Cluster 4": 15.47
},
"coverage_clusters": {
"Cluster 0": 11.4556,
"Cluster 1": 7.4667,
"Cluster 2": 6.8333,
"Cluster 3": 6.3111,
"Cluster 4": 5.4444,
"Cluster 5": 5.1,
"Cluster 6": 4.9889,
"Cluster 7": 4.5111,
"Cluster 8": 4.3,
"Cluster 9": 4.2556,
"Cluster 10": 3.8444,
"Cluster 11": 3.7889,
"Cluster 12": 3.3333,
"Cluster 13": 2.9667,
"Cluster 14": 2.7111,
"Cluster 15": 2.4556,
"Cluster 16": 2.4556,
"Cluster 17": 2.4,
"Cluster 18": 2.2333,
"Cluster 19": 2.2222,
"Cluster 20": 1.7333,
"Cluster 21": 1.6111,
"Cluster 22": 1.5222,
"Cluster 23": 1.4333,
"Cluster 24": 1.1889,
"Cluster 25": 0.9778,
"Cluster 26": 0.8,
"Cluster 27": 0.6667,
"Cluster 28": 0.4889,
"Cluster 29": 0.4,
"Cluster 30": 0.1
},
"silhouette_scores": {
"2": 0.3368927570368608,
"3": 0.39846770702986645,
"4": 0.34193104136010305,
"5": 0.3173852753637585,
"6": 0.3102974202405091,
"7": 0.2869126846282046,
"8": 0.267192321548737
},
"coverage_clusters_per_main": {
"0": [
1,
7,
14,
29
],
"1": [
3,
9,
10,
21,
23,
25,
28
],
"2": [
5,
8,
13,
15,
17,
18,
24,
30
],
"3": [
0,
4,
11,
12,
16,
19,
22,
26
],
"4": [
2,
6,
20,
27
]
},
"pca_variance": {
"explained_variance_ratio": [
0.1766034616239199,
0.11704830532354467,
0.07625645002274967,
0.06205077015765044,
0.04971046870674511,
0.04177807539282208,
0.032829044229663956,
0.029925566135801905,
0.023334364228512466,
0.020749868288538677
],
"cumulative_variance": [
0.1766034616239199,
0.2936517669474646,
0.36990821697021425,
0.4319589871278647,
0.4816694558346098,
0.5234475312274318,
0.5562765754570957,
0.5862021415928976,
0.6095365058214101,
0.6302863741099487
],
"n_components": 10
},
"length": 4.5,
"package": "AMBER",
"forcefield": "GLYCAM_06j",
"temperature": 300.0,
"pressure": 1.0,
"salt": "200"
},
"alpha": {
"ID": "GS00031",
"name": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
"glycam": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH",
"iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-6)[Gal(b1-4)GlcNAc(b1-2)]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)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→3)-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": "G28954HQ",
"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]/1-2-3-4-2-5-6-4-2-6-2-6-7/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e3-f1_e4-g1_h2-i1_h6-k1_i4-j1_k4-l1_l3-m2"
},
"beta": {
"ID": "GS00031",
"name": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
"glycam": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
"iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-6)[Gal(b1-4)GlcNAc(b1-2)]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)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→3)-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": "G52593LK",
"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]/1-1-2-3-1-4-5-3-1-5-1-5-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e3-f1_e4-g1_h2-i1_h6-k1_i4-j1_k4-l1_l3-m2"
},
"search_meta": {
"common_names": [],
"description": "",
"keywords": [
"Biantennary N-Glycan",
"Complex N-Glycan",
"N-Glycan"
]
}
} |