File size: 7,854 Bytes
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"archetype": {
"ID": "GS00019",
"name": "DNeup5Gca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGlcpNAcb1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH",
"glycam": "DNeup5Gca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGlcpNAcb1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAc",
"iupac": "Neu5Gc(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc",
"iupac_extended": "α-D-Neup5Gc-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-GlcpNAc-(1→2)-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-D-GlcNAc",
"glytoucan": "G23023HU",
"wurcs": "WURCS=2.0/6,9,8/[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*NCCO/3=O]/1-2-3-4-2-5-6-4-2/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1",
"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-glycolyl\n12b:a-dman-HEX-1:5\n13b:b-dglc-HEX-1:5\n14s: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\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](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[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(=O)CO)[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": null,
"mass": 1785.63,
"motifs": [
{
"motif": "G00030MO",
"motif_label": "N-Glycan complex"
},
{
"motif": "G00055MO",
"motif_label": "Type 2 LN"
},
{
"motif": "G00055MO",
"motif_label": "N-acetyllactosamine"
}
],
"termini": [
"GlcNAc(b1-2)",
"Neu5Gc(a2-6)"
],
"components": {
"GlcNAc": 4,
"Man": 3,
"Neu5Gc": 1,
"Gal": 1
},
"composition": {
"Hex": 4,
"HexNAc": 4,
"Neu5Gc": 1
},
"rot_bonds": 1,
"hbond_donor": 5,
"hbond_acceptor": 6,
"entropy": 13.578370580203336,
"clusters": {
"Cluster 0": 29.72,
"Cluster 1": 24.68,
"Cluster 2": 18.22,
"Cluster 3": 17.02,
"Cluster 4": 10.36
},
"coverage_clusters": {
"Cluster 0": 19.6043,
"Cluster 1": 14.1273,
"Cluster 2": 9.9228,
"Cluster 3": 7.9567,
"Cluster 4": 7.063,
"Cluster 5": 6.3331,
"Cluster 6": 3.3759,
"Cluster 7": 3.3072,
"Cluster 8": 3.2984,
"Cluster 9": 2.9097,
"Cluster 10": 2.8235,
"Cluster 11": 2.3085,
"Cluster 12": 1.9048,
"Cluster 13": 1.7273,
"Cluster 14": 1.6811,
"Cluster 15": 1.6198,
"Cluster 16": 1.4336,
"Cluster 17": 1.3349,
"Cluster 18": 1.1561,
"Cluster 19": 1.1474,
"Cluster 20": 1.1036,
"Cluster 21": 0.9987,
"Cluster 22": 0.8724,
"Cluster 23": 0.7737,
"Cluster 24": 0.7387,
"Cluster 25": 0.2375,
"Cluster 26": 0.21,
"Cluster 27": 0.03
},
"silhouette_scores": {
"2": 0.43158670921810566,
"3": 0.3588668879014211,
"4": 0.3325790721785507,
"5": 0.303202285345029,
"6": 0.29323713091414066,
"7": 0.24061436524995045,
"8": 0.24991580708883745
},
"coverage_clusters_per_main": {
"0": [
2,
4,
9,
13,
15,
26,
27
],
"1": [
7,
14,
16
],
"2": [
5,
6,
11,
19,
21,
25
],
"3": [
1,
3,
8,
12,
20,
22
],
"4": [
0,
10,
17,
18,
23,
24
]
},
"pca_variance": {
"explained_variance_ratio": [
0.21062201203287406,
0.08399851794237596,
0.07812276284223975,
0.0624928098734692,
0.04590484636940545,
0.03587936497773684,
0.02572732836264793,
0.024457574330042944,
0.02128763926594429,
0.018215600215338048
],
"cumulative_variance": [
0.21062201203287406,
0.29462052997525,
0.37274329281748975,
0.43523610269095897,
0.4811409490603644,
0.5170203140381012,
0.5427476424007491,
0.567205216730792,
0.5884928559967364,
0.6067084562120745
],
"n_components": 10
},
"length": 4.0,
"package": "GROMACS",
"forcefield": "GLYCAM_06j",
"temperature": 300.0,
"pressure": 1.0,
"salt": "150"
},
"alpha": {
"ID": "GS00019",
"name": "DNeup5Gca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGlcpNAcb1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH",
"glycam": "DNeup5Gca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGlcpNAcb1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH",
"iupac": "Neu5Gc(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc(a1-",
"iupac_extended": "α-D-Neup5Gc-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-GlcpNAc-(1→2)-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-α-D-GlcpNAc-(1→",
"glytoucan": "G93053DY",
"wurcs": "WURCS=2.0/6,9,8/[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*NCCO/3=O]/1-2-3-4-2-5-6-4-2/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1"
},
"beta": {
"ID": "GS00019",
"name": "DNeup5Gca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGlcpNAcb1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH",
"glycam": "DNeup5Gca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGlcpNAcb1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
"iupac": "Neu5Gc(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc(b1-",
"iupac_extended": "α-D-Neup5Gc-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-GlcpNAc-(1→2)-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-β-D-GlcpNAc-(1→",
"glytoucan": "G30370YC",
"wurcs": "WURCS=2.0/5,9,8/[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*NCCO/3=O]/1-1-2-3-1-4-5-3-1/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1"
},
"search_meta": {
"common_names": [],
"description": "",
"keywords": [
"Biantennary N-Glycan",
"Complex N-Glycan",
"N-Glycan"
]
}
} |