| { |
| "archetype": { |
| "ID": "GS00020", |
| "name": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-4[DGalpb1-4DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH", |
| "glycam": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-4[DGalpb1-4DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAc", |
| "iupac": "Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-4)]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": "β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→4)]-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": "G56655CC", |
| "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][a1221m-1a_1-5]/1-2-3-4-2-5-2-5-4-2-5-2-5-6/a4-b1_a6-n1_b4-c1_c3-d1_c6-i1_d2-e1_d4-g1_e4-f1_g4-h1_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:b-dgal-HEX-1:5\n10b:b-dglc-HEX-1:5\n11s:n-acetyl\n12b:b-dgal-HEX-1:5\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(4+1)9d\n9:6o(4+1)10d\n10:10d(2+1)11n\n11:10o(4+1)12d\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]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]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": "FA4G4", |
| "mass": 2516.91, |
| "motifs": [ |
| { |
| "motif": "G00030MO", |
| "motif_label": "N-Glycan complex" |
| }, |
| { |
| "motif": "G00055MO", |
| "motif_label": "Type 2 LN" |
| }, |
| { |
| "motif": "G00055MO", |
| "motif_label": "N-acetyllactosamine" |
| } |
| ], |
| "termini": [ |
| "Gal(b1-4)", |
| "Fuc(a1-6)" |
| ], |
| "components": { |
| "GlcNAc": 6, |
| "Gal": 4, |
| "Man": 3, |
| "Fuc": 1 |
| }, |
| "composition": { |
| "Hex": 7, |
| "HexNAc": 6, |
| "dHex": 1 |
| }, |
| "rot_bonds": 45, |
| "hbond_donor": 43, |
| "hbond_acceptor": 70, |
| "entropy": 13.958781835583563, |
| "clusters": { |
| "Cluster 0": 30.35, |
| "Cluster 1": 20.2, |
| "Cluster 2": 19.1, |
| "Cluster 3": 18.41, |
| "Cluster 4": 11.94 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 20.5933, |
| "Cluster 1": 12.4467, |
| "Cluster 2": 7.1156, |
| "Cluster 3": 5.5867, |
| "Cluster 4": 5.4644, |
| "Cluster 5": 5.4533, |
| "Cluster 6": 5.4356, |
| "Cluster 7": 3.5578, |
| "Cluster 8": 3.1244, |
| "Cluster 9": 2.7933, |
| "Cluster 10": 2.7067, |
| "Cluster 11": 2.6711, |
| "Cluster 12": 2.5511, |
| "Cluster 13": 2.4867, |
| "Cluster 14": 2.1, |
| "Cluster 15": 1.9156, |
| "Cluster 16": 1.7822, |
| "Cluster 17": 1.6222, |
| "Cluster 18": 1.4444, |
| "Cluster 19": 1.3867, |
| "Cluster 20": 1.3822, |
| "Cluster 21": 1.3689, |
| "Cluster 22": 0.9778, |
| "Cluster 23": 0.9, |
| "Cluster 24": 0.8444, |
| "Cluster 25": 0.7711, |
| "Cluster 26": 0.6422, |
| "Cluster 27": 0.2622, |
| "Cluster 28": 0.2289, |
| "Cluster 29": 0.2222, |
| "Cluster 30": 0.1622 |
| }, |
| "silhouette_scores": { |
| "2": 0.39738094422744374, |
| "3": 0.2679894241403081, |
| "4": 0.2975835216701877, |
| "5": 0.309813737849976, |
| "6": 0.3626162347127756, |
| "7": 0.3218820939373385, |
| "8": 0.3549909477610893 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 2, |
| 6, |
| 12, |
| 13, |
| 17, |
| 18, |
| 22, |
| 24, |
| 27 |
| ], |
| "1": [ |
| 0, |
| 19, |
| 25 |
| ], |
| "2": [ |
| 4, |
| 9, |
| 23, |
| 28, |
| 30 |
| ], |
| "3": [ |
| 3, |
| 5, |
| 8, |
| 11, |
| 15, |
| 20, |
| 21, |
| 29 |
| ], |
| "4": [ |
| 1, |
| 7, |
| 10, |
| 14, |
| 16, |
| 26 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.14681127085811327, |
| 0.0868858762163066, |
| 0.07658002649910173, |
| 0.059381662037274914, |
| 0.047575098530208734, |
| 0.04490910510854172, |
| 0.038983806811740164, |
| 0.03567959260456092, |
| 0.03149337836670003, |
| 0.027382278135810956 |
| ], |
| "cumulative_variance": [ |
| 0.14681127085811327, |
| 0.23369714707441985, |
| 0.3102771735735216, |
| 0.3696588356107965, |
| 0.41723393414100524, |
| 0.46214303924954697, |
| 0.5011268460612871, |
| 0.536806438665848, |
| 0.5682998170325481, |
| 0.595682095168359 |
| ], |
| "n_components": 10 |
| }, |
| "length": 4.5, |
| "package": "AMBER", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "200" |
| }, |
| "alpha": { |
| "ID": "GS00020", |
| "name": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-4[DGalpb1-4DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH", |
| "glycam": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-4[DGalpb1-4DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH", |
| "iupac": "Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-4)]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": "β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→4)]-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": "G08467JA", |
| "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][a1221m-1a_1-5]/1-2-3-4-2-5-2-5-4-2-5-2-5-6/a4-b1_a6-n1_b4-c1_c3-d1_c6-i1_d2-e1_d4-g1_e4-f1_g4-h1_i2-j1_i6-l1_j4-k1_l4-m1" |
| }, |
| "beta": { |
| "ID": "GS00020", |
| "name": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-4[DGalpb1-4DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH", |
| "glycam": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-4[DGalpb1-4DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH", |
| "iupac": "Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-4)]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": "β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→4)]-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": "G63889NK", |
| "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][a1221m-1a_1-5]/1-1-2-3-1-4-1-4-3-1-4-1-4-5/a4-b1_a6-n1_b4-c1_c3-d1_c6-i1_d2-e1_d4-g1_e4-f1_g4-h1_i2-j1_i6-l1_j4-k1_l4-m1" |
| }, |
| "search_meta": { |
| "common_names": [ |
| "FA4G4" |
| ], |
| "description": "", |
| "keywords": [ |
| "Fucosylated N-Glycan", |
| "N-Glycan" |
| ] |
| } |
| } |
