| { |
| "archetype": { |
| "ID": "GS00028", |
| "name": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH", |
| "glycam": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAc", |
| "iupac": "GlcNAc(b1-2)Man(a1-3)[GlcNAc(b1-2)[GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc", |
| "iupac_extended": "β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-GlcpNAc-(1→2)[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": "G87309GS", |
| "wurcs": "WURCS=2.0/5,9,8/[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]/1-2-3-4-2-4-2-2-5/a4-b1_a6-i1_b4-c1_c3-d1_c6-f1_d2-e1_f2-g1_f6-h1", |
| "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-dman-HEX-1:5\n10b:b-dglc-HEX-1:5\n11s:n-acetyl\n12b:b-dglc-HEX-1:5\n13s:n-acetyl\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\n8:5o(6+1)9d\n9:9o(2+1)10d\n10:10d(2+1)11n\n11:9o(6+1)12d\n12:12d(2+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]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]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](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": "FA3", |
| "mass": 1665.62, |
| "motifs": [ |
| { |
| "motif": "G00030MO", |
| "motif_label": "N-Glycan complex" |
| } |
| ], |
| "termini": [ |
| "GlcNAc(b1-2)", |
| "Fuc(a1-6)", |
| "GlcNAc(b1-6)" |
| ], |
| "components": { |
| "GlcNAc": 5, |
| "Man": 3, |
| "Fuc": 1 |
| }, |
| "composition": { |
| "Hex": 3, |
| "HexNAc": 5, |
| "dHex": 1 |
| }, |
| "rot_bonds": 29, |
| "hbond_donor": 28, |
| "hbond_acceptor": 45, |
| "entropy": 13.177822072351569, |
| "clusters": { |
| "Cluster 0": 37.71, |
| "Cluster 1": 23.55, |
| "Cluster 2": 20.19, |
| "Cluster 3": 16.2, |
| "Cluster 4": 2.36 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 19.485, |
| "Cluster 1": 14.2475, |
| "Cluster 2": 14.0175, |
| "Cluster 3": 12.5525, |
| "Cluster 4": 8.4375, |
| "Cluster 5": 6.2575, |
| "Cluster 6": 5.565, |
| "Cluster 7": 4.7625, |
| "Cluster 8": 3.5275, |
| "Cluster 9": 1.795, |
| "Cluster 10": 1.5975, |
| "Cluster 11": 1.43, |
| "Cluster 12": 1.315, |
| "Cluster 13": 1.2225, |
| "Cluster 14": 1.1275, |
| "Cluster 15": 0.6375, |
| "Cluster 16": 0.56, |
| "Cluster 17": 0.325, |
| "Cluster 18": 0.2975, |
| "Cluster 19": 0.2475, |
| "Cluster 20": 0.1725, |
| "Cluster 21": 0.1625, |
| "Cluster 22": 0.1475, |
| "Cluster 23": 0.075, |
| "Cluster 24": 0.0275, |
| "Cluster 25": 0.0075 |
| }, |
| "silhouette_scores": { |
| "2": 0.39396037508507215, |
| "3": 0.4003864077136917, |
| "4": 0.31660669985534795, |
| "5": 0.32120979460731447, |
| "6": 0.26027286838142566, |
| "7": 0.2582030226519418, |
| "8": 0.2431629844465906 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 0, |
| 6, |
| 9, |
| 12, |
| 20 |
| ], |
| "1": [ |
| 1, |
| 3, |
| 7, |
| 17, |
| 19, |
| 24 |
| ], |
| "2": [ |
| 13, |
| 18 |
| ], |
| "3": [ |
| 2, |
| 8, |
| 11, |
| 14, |
| 15 |
| ], |
| "4": [ |
| 4, |
| 5, |
| 10, |
| 16, |
| 21, |
| 22, |
| 23, |
| 25 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.16435351214634783, |
| 0.08005812440067445, |
| 0.06177761366546215, |
| 0.054544545514404845, |
| 0.05053398818224614, |
| 0.04557588339036639, |
| 0.03670351765213458, |
| 0.031751056716865234, |
| 0.028617413757089243, |
| 0.02277162591157004 |
| ], |
| "cumulative_variance": [ |
| 0.16435351214634783, |
| 0.24441163654702228, |
| 0.30618925021248444, |
| 0.3607337957268893, |
| 0.41126778390913543, |
| 0.4568436672995018, |
| 0.4935471849516364, |
| 0.5252982416685017, |
| 0.553915655425591, |
| 0.576687281337161 |
| ], |
| "n_components": 10 |
| }, |
| "length": 4.0, |
| "package": "AMBER", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "200" |
| }, |
| "alpha": { |
| "ID": "GS00028", |
| "name": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH", |
| "glycam": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH", |
| "iupac": "GlcNAc(b1-2)Man(a1-3)[GlcNAc(b1-2)[GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc(a1-", |
| "iupac_extended": "β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-GlcpNAc-(1→2)[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": "G63038RA", |
| "wurcs": "WURCS=2.0/5,9,8/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5]/1-2-3-4-2-4-2-2-5/a4-b1_a6-i1_b4-c1_c3-d1_c6-f1_d2-e1_f2-g1_f6-h1" |
| }, |
| "beta": { |
| "ID": "GS00028", |
| "name": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH", |
| "glycam": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH", |
| "iupac": "GlcNAc(b1-2)Man(a1-3)[GlcNAc(b1-2)[GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc(b1-", |
| "iupac_extended": "β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-GlcpNAc-(1→2)[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": "G80393PG", |
| "wurcs": "WURCS=2.0/4,9,8/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5]/1-1-2-3-1-3-1-1-4/a4-b1_a6-i1_b4-c1_c3-d1_c6-f1_d2-e1_f2-g1_f6-h1" |
| }, |
| "search_meta": { |
| "common_names": [ |
| "FA3" |
| ], |
| "description": "", |
| "keywords": [ |
| "Fucosylated N-Glycan", |
| "N-Glycan" |
| ] |
| } |
| } |
