File size: 9,730 Bytes
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"archetype": {
"ID": "GS00036",
"name": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
"glycam": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAc",
"iupac": "Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc",
"iupac_extended": "α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→6)-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": "G03346FO",
"wurcs": "WURCS=2.0/6,14,13/[u2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-4-2-5-6-2-5-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1_h6-l1_i4-j1_j6-k2_l4-m1_m6-n2",
"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:b-dgal-HEX-1:5\n10b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n11s:n-acetyl\n12b:a-dman-HEX-1:5\n13b:b-dglc-HEX-1:5\n14s:n-acetyl\n15b:b-dgal-HEX-1:5\n16b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n17s:n-acetyl\n18b:b-dglc-HEX-1:5\n19s:n-acetyl\n20b:b-dgal-HEX-1:5\n21b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n22s: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(4+1)9d\n9:9o(6+2)10d\n10:10d(5+1)11n\n11:5o(6+1)12d\n12:12o(2+1)13d\n13:13d(2+1)14n\n14:13o(4+1)15d\n15:15o(6+2)16d\n16:16d(5+1)17n\n17:12o(6+1)18d\n18:18d(2+1)19n\n19:18o(4+1)20d\n20:20o(6+2)21d\n21:21d(5+1)22n\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@]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](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@]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](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@]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](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1CO",
"oxford": "A3G3S3",
"mass": 2879.01,
"motifs": [
{
"motif": "G00030MO",
"motif_label": "N-Glycan complex"
},
{
"motif": "G00055MO",
"motif_label": "Type 2 LN"
},
{
"motif": "G00055MO",
"motif_label": "N-acetyllactosamine"
}
],
"termini": [
"Neu5Ac(a2-6)"
],
"components": {
"GlcNAc": 5,
"Neu5Ac": 3,
"Gal": 3,
"Man": 3
},
"composition": {
"Hex": 6,
"HexNAc": 5,
"Neu5Ac": 3
},
"rot_bonds": 57,
"hbond_donor": 50,
"hbond_acceptor": 80,
"entropy": 14.891173844920969,
"clusters": {
"Cluster 0": 32.55,
"Cluster 1": 22.85,
"Cluster 2": 17.84,
"Cluster 3": 14.32,
"Cluster 4": 12.44
},
"coverage_clusters": {
"Cluster 0": 9.6875,
"Cluster 1": 8.75,
"Cluster 2": 5.9875,
"Cluster 3": 4.7375,
"Cluster 4": 4.5,
"Cluster 5": 4.3,
"Cluster 6": 4.175,
"Cluster 7": 4.025,
"Cluster 8": 3.9875,
"Cluster 9": 3.975,
"Cluster 10": 3.5625,
"Cluster 11": 3.375,
"Cluster 12": 3.075,
"Cluster 13": 2.75,
"Cluster 14": 2.7,
"Cluster 15": 2.6875,
"Cluster 16": 2.4375,
"Cluster 17": 2.3625,
"Cluster 18": 2.2625,
"Cluster 19": 2.2,
"Cluster 20": 2.075,
"Cluster 21": 1.725,
"Cluster 22": 1.7,
"Cluster 23": 1.525,
"Cluster 24": 1.475,
"Cluster 25": 1.3,
"Cluster 26": 1.2625,
"Cluster 27": 1.2375,
"Cluster 28": 1.15,
"Cluster 29": 1.0,
"Cluster 30": 0.9,
"Cluster 31": 0.8,
"Cluster 32": 0.6375,
"Cluster 33": 0.4875,
"Cluster 34": 0.45,
"Cluster 35": 0.3875,
"Cluster 36": 0.35
},
"silhouette_scores": {
"2": 0.3163522900005213,
"3": 0.2959171947048279,
"4": 0.3259104626553648,
"5": 0.3330511958331909,
"6": 0.31932918747642564,
"7": 0.27059514629307285,
"8": 0.2679068640652249
},
"coverage_clusters_per_main": {
"0": [
3,
12,
13,
26,
30,
33
],
"1": [
0,
6,
20,
28,
29
],
"2": [
5,
19,
21,
31
],
"3": [
2,
7,
8,
9,
11,
16,
18,
22,
24,
27,
35,
36
],
"4": [
1,
4,
10,
14,
15,
17,
23,
25,
32,
34
]
},
"pca_variance": {
"explained_variance_ratio": [
0.14356138791052467,
0.10723557522206768,
0.0957977959252806,
0.05577268553855181,
0.052339651203856766,
0.0421663364276969,
0.031195659341127908,
0.029344701125891538,
0.027440608391476492,
0.019148083086721033
],
"cumulative_variance": [
0.14356138791052467,
0.25079696313259237,
0.34659475905787296,
0.40236744459642476,
0.4547070958002815,
0.4968734322279784,
0.5280690915691063,
0.5574137926949978,
0.5848544010864742,
0.6040024841731952
],
"n_components": 10
},
"length": 4.0,
"package": "AMBER",
"forcefield": "GLYCAM_06j",
"temperature": 300.0,
"pressure": 1.0,
"salt": "200"
},
"alpha": {
"ID": "GS00036",
"name": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
"glycam": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH",
"iupac": "Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc(a1-",
"iupac_extended": "α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→6)-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": "G55453II",
"wurcs": "WURCS=2.0/6,14,13/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-4-2-5-6-2-5-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1_h6-l1_i4-j1_j6-k2_l4-m1_m6-n2"
},
"beta": {
"ID": "GS00036",
"name": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
"glycam": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
"iupac": "Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc(b1-",
"iupac_extended": "α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→6)-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": "G25505UF",
"wurcs": "WURCS=2.0/5,14,13/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-1-2-3-1-4-5-3-1-4-5-1-4-5/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1_h6-l1_i4-j1_j6-k2_l4-m1_m6-n2"
},
"search_meta": {
"common_names": [
"A3G3S3"
],
"description": "",
"keywords": [
"N-Glycan"
]
}
} |