File size: 9,566 Bytes
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"archetype": {
"ID": "GS00024",
"name": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH",
"glycam": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAc",
"iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc",
"iupac_extended": "α-D-Neup5Ac-(2→3)-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)[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-L-Fucp-(1→6)]-D-GlcNAc",
"glytoucan": "G16476DW",
"wurcs": "WURCS=2.0/7,14,13/[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]/1-2-3-4-2-5-6-7-4-2-6-2-6-5/a4-b1_a6-n1_b4-c1_c3-d1_c6-i1_d2-e1_e3-f1_e4-g1_g3-h2_i2-j1_i6-l1_j4-k1_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-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n12s:n-acetyl\n13b:a-dman-HEX-1:5\n14b:b-dglc-HEX-1:5\n15s:n-acetyl\n16b:b-dgal-HEX-1:5\n17b:b-dglc-HEX-1:5\n18s:n-acetyl\n19b:b-dgal-HEX-1:5\n20b:a-lgal-HEX-1:5|6:d\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\n10:10o(3+2)11d\n11:11d(5+1)12n\n12:5o(6+1)13d\n13:13o(2+1)14d\n14:14d(2+1)15n\n15:14o(4+1)16d\n16:13o(6+1)17d\n17:17d(2+1)18n\n18:17o(4+1)19d\n19:1o(6+1)20d\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@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@]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]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[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O",
"oxford": null,
"mass": 2588.94,
"motifs": [
{
"motif": "G00030MO",
"motif_label": "N-Glycan complex"
},
{
"motif": "G00054MO",
"motif_label": "Slex"
},
{
"motif": "G00054MO",
"motif_label": "Sialyl Lewis x"
}
],
"termini": [
"Fuc(a1-3)",
"Gal(b1-4)",
"Fuc(a1-6)",
"Neu5Ac(a2-3)"
],
"components": {
"GlcNAc": 5,
"Gal": 3,
"Man": 3,
"Fuc": 2,
"Neu5Ac": 1
},
"composition": {
"Hex": 6,
"HexNAc": 5,
"Neu5Ac": 1,
"dHex": 2
},
"rot_bonds": 47,
"hbond_donor": 44,
"hbond_acceptor": 72,
"entropy": 14.44726515641947,
"clusters": {
"Cluster 0": 37.69,
"Cluster 1": 20.99,
"Cluster 2": 18.86,
"Cluster 3": 15.03,
"Cluster 4": 7.44
},
"coverage_clusters": {
"Cluster 0": 14.475,
"Cluster 1": 11.275,
"Cluster 2": 10.7375,
"Cluster 3": 8.75,
"Cluster 4": 6.25,
"Cluster 5": 5.575,
"Cluster 6": 5.3875,
"Cluster 7": 4.9875,
"Cluster 8": 3.5625,
"Cluster 9": 3.45,
"Cluster 10": 2.1875,
"Cluster 11": 2.1,
"Cluster 12": 2.075,
"Cluster 13": 2.05,
"Cluster 14": 1.625,
"Cluster 15": 1.6125,
"Cluster 16": 1.5375,
"Cluster 17": 1.4625,
"Cluster 18": 1.25,
"Cluster 19": 1.2,
"Cluster 20": 1.15,
"Cluster 21": 1.0375,
"Cluster 22": 0.85,
"Cluster 23": 0.7875,
"Cluster 24": 0.725,
"Cluster 25": 0.7125,
"Cluster 26": 0.7,
"Cluster 27": 0.65,
"Cluster 28": 0.625,
"Cluster 29": 0.4625,
"Cluster 30": 0.2875,
"Cluster 31": 0.2125,
"Cluster 32": 0.15,
"Cluster 33": 0.1
},
"silhouette_scores": {
"2": 0.4030835986594308,
"3": 0.41213797845278194,
"4": 0.28184519370791533,
"5": 0.2782659947384345,
"6": 0.26049209891150327,
"7": 0.28602224259339565,
"8": 0.2683041607918344
},
"coverage_clusters_per_main": {
"0": [
6,
10,
17,
20,
23,
28
],
"1": [
2,
3,
5,
11,
18,
24,
32,
33
],
"2": [
1,
8,
9,
13,
15,
21,
22,
25,
31
],
"3": [
0,
14,
16,
26,
27,
30
],
"4": [
4,
7,
12,
19,
29
]
},
"pca_variance": {
"explained_variance_ratio": [
0.19083234311377753,
0.12045665882545188,
0.0580365103382071,
0.051312666846653955,
0.04640398171182067,
0.03446913149110076,
0.03388202685711541,
0.0276125386685815,
0.025727441963863795,
0.02152990811757925
],
"cumulative_variance": [
0.19083234311377753,
0.3112890019392294,
0.36932551227743654,
0.4206381791240905,
0.4670421608359112,
0.501511292327012,
0.5353933191841274,
0.5630058578527088,
0.5887332998165726,
0.6102632079341519
],
"n_components": 10
},
"length": 4.5,
"package": "AMBER",
"forcefield": "GLYCAM_06j",
"temperature": 300.0,
"pressure": 1.0,
"salt": "200"
},
"alpha": {
"ID": "GS00024",
"name": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH",
"glycam": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH",
"iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc(a1-",
"iupac_extended": "α-D-Neup5Ac-(2→3)-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)[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-L-Fucp-(1→6)]-α-D-GlcpNAc-(1→",
"glytoucan": "G90342RA",
"wurcs": "WURCS=2.0/7,14,13/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-7-4-2-6-2-6-5/a4-b1_a6-n1_b4-c1_c3-d1_c6-i1_d2-e1_e3-f1_e4-g1_g3-h2_i2-j1_i6-l1_j4-k1_l4-m1"
},
"beta": {
"ID": "GS00024",
"name": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH",
"glycam": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH",
"iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc(b1-",
"iupac_extended": "α-D-Neup5Ac-(2→3)-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)[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-L-Fucp-(1→6)]-β-D-GlcpNAc-(1→",
"glytoucan": "G11102NL",
"wurcs": "WURCS=2.0/6,14,13/[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]/1-1-2-3-1-4-5-6-3-1-5-1-5-4/a4-b1_a6-n1_b4-c1_c3-d1_c6-i1_d2-e1_e3-f1_e4-g1_g3-h2_i2-j1_i6-l1_j4-k1_l4-m1"
},
"search_meta": {
"common_names": [],
"description": "",
"keywords": [
"Fucosylated N-Glycan",
"N-Glycan"
]
}
} |