File size: 7,668 Bytes
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"archetype": {
"ID": "GS00049",
"name": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH",
"glycam": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAc",
"iupac": "Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc6S(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc",
"iupac_extended": "β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc6S-(1→2)-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)[α-L-Fucp-(1→6)]-D-GlcNAc",
"glytoucan": "G62223XV",
"wurcs": "WURCS=2.0/7,10,9/[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][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5]/1-2-3-4-2-5-4-6-5-7/a4-b1_a6-j1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_h4-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-dman-HEX-1:5\n11b:b-dglc-HEX-1:5\n12b:b-dgal-HEX-1:5\n13s:sulfate\n14b: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(4+1)9d\n9:5o(6+1)10d\n10:10o(2+1)11d\n11:11o(4+1)12d\n12:11o(6+1)13n\n13:1o(6+1)14d\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](COS(=O)(=O)O)[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]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": 1866.61,
"motifs": [],
"termini": [
"Fuc(a1-6)",
"Gal(b1-4)"
],
"components": {
"GlcNAc": 3,
"Man": 3,
"Gal": 2,
"GlcNAc6S": 1,
"Fuc": 1
},
"composition": {
"Hex": 5,
"HexNAc": 4,
"dHex": 1,
"S": 1
},
"rot_bonds": 1,
"hbond_donor": 5,
"hbond_acceptor": 6,
"entropy": 13.19475147175157,
"clusters": {
"Cluster 0": 53.39,
"Cluster 1": 14.45,
"Cluster 2": 12.56,
"Cluster 3": 10.18,
"Cluster 4": 9.42
},
"coverage_clusters": {
"Cluster 0": 52.0448,
"Cluster 1": 13.2962,
"Cluster 2": 5.282,
"Cluster 3": 4.5795,
"Cluster 4": 3.7396,
"Cluster 5": 3.6971,
"Cluster 6": 3.5296,
"Cluster 7": 2.5772,
"Cluster 8": 1.8098,
"Cluster 9": 1.6248,
"Cluster 10": 1.5898,
"Cluster 11": 1.3474,
"Cluster 12": 0.9549,
"Cluster 13": 0.8274,
"Cluster 14": 0.6949,
"Cluster 15": 0.5649,
"Cluster 16": 0.5274,
"Cluster 17": 0.5074,
"Cluster 18": 0.3,
"Cluster 19": 0.21,
"Cluster 20": 0.085,
"Cluster 21": 0.065,
"Cluster 22": 0.0625,
"Cluster 23": 0.0375,
"Cluster 24": 0.0375,
"Cluster 25": 0.0075
},
"silhouette_scores": {
"2": 0.40608159412552736,
"3": 0.45926207115393786,
"4": 0.2924861199237449,
"5": 0.3752320134496965,
"6": 0.2909249886656388,
"7": 0.2681544539521738,
"8": 0.2696844654209117
},
"coverage_clusters_per_main": {
"0": [
5,
7,
21
],
"1": [
0,
18,
25
],
"2": [
1,
2,
4,
6,
11,
12,
13,
16,
17,
22,
23,
24
],
"3": [
3,
8,
9,
15,
20
],
"4": [
10,
14,
19
]
},
"pca_variance": {
"explained_variance_ratio": [
0.14490390456734376,
0.1331952399796202,
0.08125920445225951,
0.06356078488346029,
0.053045269216360325,
0.0456298751326177,
0.024756072186112768,
0.02177051963119428,
0.019854786490665268,
0.01849461306991454
],
"cumulative_variance": [
0.14490390456734376,
0.27809914454696394,
0.3593583489992235,
0.42291913388268376,
0.4759644030990441,
0.5215942782316618,
0.5463503504177746,
0.5681208700489688,
0.5879756565396341,
0.6064702696095486
],
"n_components": 10
},
"length": 2.0,
"package": "GROMACS",
"forcefield": "GLYCAM_06j",
"temperature": 300.0,
"pressure": 1.0,
"salt": "150"
},
"alpha": {
"ID": "GS00049",
"name": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH",
"glycam": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH",
"iupac": "Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc6S(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc(a1-",
"iupac_extended": "β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc6S-(1→2)-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": "G87411OD",
"wurcs": "WURCS=2.0/7,10,9/[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][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5]/1-2-3-4-2-5-4-6-5-7/a4-b1_a6-j1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_h4-i1"
},
"beta": {
"ID": "GS00049",
"name": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH",
"glycam": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH",
"iupac": "Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc6S(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc(b1-",
"iupac_extended": "β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc6S-(1→2)-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": "G16588UI",
"wurcs": "WURCS=2.0/6,10,9/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5]/1-1-2-3-1-4-3-5-4-6/a4-b1_a6-j1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_h4-i1"
},
"search_meta": {
"common_names": [],
"description": "",
"keywords": [
"Fucosylated N-Glycan",
"N-Glycan"
]
}
} |