Receptor
PDB id Resolution Class Description Source Keywords
2WKK 1.5 Å NON-ENZYME: BINDING IDENTIFICATION OF THE GLYCAN TARGET OF THE NEMATOTOXIC FUNGA CGL2 IN CAENORHABDITIS ELEGANS COPRINOPSIS CINEREA SUGAR-BINDING PROTEIN LECTIN GALECTIN SECRETED CELL WALLBINDING SUGAR BINDING PROTEIN BETA-GALACTOSIDE BINDING LEFRUITING BODY EXTRACELLULAR MATRIX
Ref.: CAENORHABDITIS ELEGANS N-GLYCAN CORE BETA-GALACTOSI CONFERS SENSITIVITY TOWARDS NEMATOTOXIC FUNGAL GALE CGL2. PLOS PATHOG. V. 6 E717 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FUC GAL E:1;
H:1;
 Valid;
Valid;
 none;
none;
 submit data
326.298 n/a O(C1C...
GOL C:1154;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
MG C:1155;
 Invalid;
 none;
 submit data
24.305 Mg [Mg+2...
NAG FUC GAL G:1;
F:1;
 Valid;
Valid;
 none;
none;
 submit data
529.492 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ULE 2.15 Å NON-ENZYME: BINDING CGL2 IN COMPLEX WITH LINEAR B2 TRISACCHARIDE COPRINOPSIS CINEREA GALECTIN LECTIN BETA-GALACTOSIDE BINDING LECTIN SUGAR BINSUGAR BINDING PROTEIN
Ref.: STRUCTURE AND FUNCTIONAL ANALYSIS OF THE FUNGAL GAL CGL2 STRUCTURE V. 12 689 2004
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 1ULG Kd = 62.2 uM NGA GAL n/a n/a
2 1ULE Kd = 1.2 uM NAG GAL GLA n/a n/a
3 2WKK - NAG FUC GAL n/a n/a
4 1ULF - BGC GAL FUC A2G n/a n/a
5 1ULD Kd = 4.5 uM NAG GAL FUC n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 1ULG Kd = 62.2 uM NGA GAL n/a n/a
2 1ULE Kd = 1.2 uM NAG GAL GLA n/a n/a
3 2WKK - NAG FUC GAL n/a n/a
4 1ULF - BGC GAL FUC A2G n/a n/a
5 1ULD Kd = 4.5 uM NAG GAL FUC n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 1ULG Kd = 62.2 uM NGA GAL n/a n/a
2 1ULE Kd = 1.2 uM NAG GAL GLA n/a n/a
3 2WKK - NAG FUC GAL n/a n/a
4 1ULF - BGC GAL FUC A2G n/a n/a
5 1ULD Kd = 4.5 uM NAG GAL FUC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FUC GAL; Similar ligands found: 139
No: Ligand ECFP6 Tc MDL keys Tc
1 FUC GAL 1 1
2 RAM MAN GLA ABE 0.597222 0.891892
3 GLC GLC GLC GLC BGC GLC GLC 0.571429 0.941176
4 MAN BMA BMA BMA BMA BMA BMA 0.571429 0.941176
5 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.571429 0.941176
6 BQZ 0.56 0.909091
7 GAL GLA 0.555556 0.941176
8 MBG GLA 0.537037 0.942857
9 BGC GAL GLA 0.52459 0.941176
10 RAM MAN GLA ABE RAM MAN GLA ABE 0.511905 0.868421
11 BGC GLA GAL 0.509091 0.941176
12 MGL GAL 0.508772 0.942857
13 BGC BGC BGC BGC BGC 0.508475 0.941176
14 GLC BGC BGC BGC 0.508475 0.941176
15 BGC BGC BGC BGC BGC BGC BGC 0.508475 0.941176
16 BGC BGC BGC 0.508475 0.941176
17 BGC BGC BGC BGC BGC BGC 0.508475 0.941176
18 RAM MAN GLA TYV RAM GLC MAN GLA TYV 0.494253 0.868421
19 BGC BGC BGC BGC BGC BGC BGC BGC 0.492308 0.941176
20 GLC BGC FUC GAL 0.492308 0.970588
21 BGC FUC GAL 0.492308 0.970588
22 NOY BGC 0.491803 0.666667
23 BGC GAL FUC GLA 0.486111 0.970588
24 MAN IPD MAN 0.483333 0.744186
25 MBG GAL 0.482759 0.942857
26 RAM MAN GLA ABE RAM MAN GLA 0.477778 0.868421
27 BGC GAL FUC 0.477612 0.970588
28 GLC GAL BGC FUC 0.477612 0.970588
29 GAL FUC GAL 0.476923 0.970588
30 IPD MAN 0.47541 0.738095
31 BGC BGC XYS GAL 0.472222 0.888889
32 BGC GLC GLC 0.469697 0.941176
33 A2G GAL 0.46875 0.733333
34 TVD GAL 0.46875 0.673469
35 NAG GAL 0.46875 0.733333
36 MGC GAL 0.46875 0.702128
37 GLC BGC G6D ACI 0.4625 0.733333
38 BGC XGP 0.460317 0.744186
39 GCU BGC 0.460317 0.914286
40 BGC GAL NGA GAL 0.459459 0.733333
41 RZM 0.457627 0.652174
42 BMA BMA BMA BMA GLA 0.457143 0.941176
43 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.457143 0.941176
44 GPM GLC 0.453125 0.727273
45 AHR FUB 0.45283 0.805556
46 GAL NAG GAL 0.452055 0.733333
47 9MR 0.451613 0.704545
48 IFM BGC 0.451613 0.673913
49 GLC EDO GLC 0.451613 0.888889
50 GLC G6P 0.45 0.744186
51 RR7 GLC 0.45 0.888889
52 GAL SO4 GAL 0.447761 0.627451
53 BGC GAL NAG GAL 0.447368 0.733333
54 BGC 5VQ GAL GLA 0.446154 0.891892
55 MAN BMA BMA 0.446154 0.888889
56 G2F SHG BGC BGC 0.446154 0.842105
57 MAN MNM 0.444444 0.666667
58 BGC GLC AGL GLC GLC GLC 0.443038 0.717391
59 GLC GLC GLC GLC GLC 0.442857 0.941176
60 BGC GLC GLC GLC 0.442857 0.941176
61 GLC GLC GLC G6D ACI GLC GLC 0.440476 0.733333
62 QV4 0.440476 0.733333
63 BMA MAN MAN 0.439394 0.941176
64 NAG FUC GAL 0.438356 0.717391
65 MAN NAG GAL 0.438356 0.733333
66 ABL 0.4375 0.666667
67 FRU BMA 0.435484 0.794872
68 5QP 0.435484 0.833333
69 MMA 0.431373 0.857143
70 MBG 0.431373 0.857143
71 AMG 0.431373 0.857143
72 GYP 0.431373 0.857143
73 GDQ GLC 0.430769 0.632653
74 MAN GLA ABE 0.430556 0.916667
75 BGC BGC BGC XYS BGC XYS 0.428571 0.888889
76 ABC 0.428571 0.695652
77 BGC OXZ 0.428571 0.632653
78 GLC NBU GAL GLA 0.426471 0.846154
79 GAL NAG FUC GAL 0.425 0.717391
80 BGC GAL GLA NGA GAL 0.425 0.733333
81 BGC GAL NGA 0.424658 0.733333
82 GAL NAG GAL NAG GAL 0.423077 0.6875
83 NOJ GLC 0.421875 0.659574
84 GLC DMJ 0.421875 0.659574
85 MAN MAN MAN GLC 0.42029 0.941176
86 GLC GLC AC1 0.41791 0.744186
87 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.417722 0.888889
88 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.417722 0.888889
89 BGC BGC BGC BGC BGC XYS 0.417722 0.888889
90 BMA 0.416667 0.848485
91 BGC GAL 0.416667 0.848485
92 WOO 0.416667 0.848485
93 GAL GAL 0.416667 0.848485
94 BGC 0.416667 0.848485
95 GLC 0.416667 0.848485
96 GLC GLC 0.416667 0.848485
97 MAN 0.416667 0.848485
98 GXL 0.416667 0.848485
99 MAN MAN M6P 0.416667 0.744186
100 ALL 0.416667 0.848485
101 MAN MAN 0.416667 0.885714
102 LSE 0.416667 0.6875
103 GLA 0.416667 0.848485
104 GIV 0.416667 0.848485
105 GAL 0.416667 0.848485
106 CJX 0.415385 0.680851
107 LMT 0.414286 0.785714
108 DMU 0.414286 0.785714
109 UMQ 0.414286 0.785714
110 LMU 0.414286 0.785714
111 G2I 0.414286 0.727273
112 G3I 0.414286 0.727273
113 GLC U8V 0.412698 0.916667
114 DGO MAN 0.412698 0.861111
115 NAG GAL GAL 0.410959 0.733333
116 BGC BGC BGC BGC 0.410959 0.941176
117 MMA GLA ABE 0.410959 0.868421
118 BGC BGC XYS XYS GAL 0.409639 0.888889
119 BGC BGC BGC XYS XYS GAL GAL 0.409639 0.888889
120 MAN G63 0.409091 0.62
121 GLC GLC G6D ACI 0.406977 0.702128
122 ISX 0.40625 0.72093
123 G2F BGC BGC BGC BGC BGC 0.405797 0.820513
124 MMA MAN MAN 0.405797 0.942857
125 NAG BMA 0.405797 0.653061
126 ARE 0.404494 0.733333
127 AAO 0.404494 0.733333
128 BGC GLC GLC GLC GLC 0.403226 0.941176
129 7D1 MAN 0.403226 0.837838
130 BGC GLC GLC GLC GLC GLC 0.403226 0.941176
131 BGC GAL NAG 0.402597 0.733333
132 BGC BGC BGC XYS BGC XYS GAL 0.4 0.888889
133 FRU BGC BGC BGC 0.4 0.820513
134 GLC IFM 0.4 0.688889
135 G1P 0.4 0.697674
136 M1P 0.4 0.697674
137 XGP 0.4 0.697674
138 L6T 0.4 0.767442
139 GL1 0.4 0.697674
Ligand no: 2; Ligand: NAG FUC GAL; Similar ligands found: 115
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG FUC GAL 1 1
2 NAG GAL FUC FUC 0.8 0.978723
3 NDG FUC GAL FUC 0.8 0.978723
4 MAG SGA FUC 0.717949 0.730159
5 GAL NAG FUC GAL 0.679487 1
6 NAG FUC GAL FUC A2G 0.674699 0.938776
7 NAG GAL FUC FUC A2G 0.674699 0.938776
8 BGC FUC GAL 0.652174 0.73913
9 GLC BGC FUC GAL 0.652174 0.73913
10 NAG FUC 0.637681 0.978261
11 GLA NAG FUC GAL 0.626506 0.978723
12 NAG GAL FUC 0.61039 1
13 NAG GAL FUC GLA 0.609756 1
14 A2G GAL 0.608696 0.978261
15 NAG GAL FUC A2G 0.597403 1
16 MAG GAL FUC FUC 0.594937 0.958333
17 MAG FUC GAL FUC 0.594937 0.958333
18 NAG GAL 0.585714 0.978261
19 BGC FUC GAL NAG GAL 0.566667 1
20 GAL NAG GAL FUC FUC 0.551724 0.978723
21 BGC FUC GAL NAG 0.551724 1
22 GAL FUC GAL 0.547945 0.73913
23 MAG FUC G4S 0.546512 0.692308
24 MAG FUC SGA 0.54023 0.692308
25 NAG FUC GAL SIA 0.538462 0.884615
26 BGC GAL NAG GAL FUC FUC 0.531915 0.978723
27 GAL FUC A2G 0.530864 1
28 NAG GAL GAL 0.518987 0.978261
29 BGC FUC GAL FUC A2G 0.511111 0.978723
30 NDG GLA NAG GLC RAM 0.51 0.938776
31 NDG NAG GLA NAG GLC RAM 0.51 0.938776
32 NDG GLA GLC NAG GLC RAM 0.509804 0.938776
33 TVD GAL 0.5 0.938776
34 MGC GAL 0.5 0.978723
35 GLC GAL NAG GAL FUC GLA 0.494845 1
36 A2G GAL NAG 0.494118 0.958333
37 BGC GAL FUC GLA 0.493976 0.73913
38 BGC GAL NAG GAL FUC 0.489362 1
39 BGC GAL FUC A2G 0.48913 1
40 GLA NAG GAL FUC 0.488636 1
41 GLC GAL BGC FUC 0.487179 0.73913
42 BGC GAL FUC 0.487179 0.73913
43 A2G NAG 0.480519 0.958333
44 NAG NON FUC GAL FUC 0.474227 0.836364
45 NAG GAL NAG GAL NAG GAL 0.471264 0.938776
46 NAG GAL NAG GAL 0.471264 0.958333
47 BGC GAL NGA GAL 0.470588 0.978261
48 MAN NAG GAL 0.46988 0.978261
49 NAG GAL BGC GAL 0.465116 0.978261
50 A2G MBN GAL 0.465116 0.9375
51 NAG G6S 0.464286 0.714286
52 GAL NAG GAL 0.464286 0.978261
53 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.463918 0.92
54 NAG BMA 0.461538 0.88
55 AMU NAG 0.45977 0.92
56 BGC GAL NAG GAL 0.45977 0.978261
57 GAL NAG GAL FUC 0.456522 0.958333
58 NDG GAL FUC FUC 0.454545 0.9
59 C4W NAG FUC BMA 0.453608 0.884615
60 1GN ACY GAL 1GN BGC ACY GAL BGC 0.452632 0.958333
61 LOG GAL 0.444444 0.789474
62 GDL NAG 0.443038 0.958333
63 GLC GAL NAG GAL FUC A2G 0.442308 0.938776
64 HSH GLA FUC 0.44186 0.648148
65 A2G SER GAL 0.44186 0.865385
66 NGS FUC GLA SIA 0.440678 0.69697
67 BGC GAL GLA NGA GAL 0.43956 0.978261
68 FUC GAL 0.438356 0.717391
69 GAL NAG GAL NAG GAL 0.438202 0.958333
70 ASG GC4 0.433333 0.661538
71 GAL FUC 0.432432 0.702128
72 GAL A2G MBN 0.431818 0.918367
73 HSH A2G FUC 0.431579 0.836364
74 XYS GAL FUC 0.428571 0.723404
75 NAG TA5 FUC 0.428571 0.681818
76 NAG NAG BMA 0.426966 0.884615
77 NAG BDP 0.426829 0.897959
78 ASG GCD 0.423913 0.636364
79 BGC GAL NGA 0.423529 0.978261
80 NAG BMA MAN MAN MAN MAN 0.42268 0.978261
81 NOK GAL 0.421687 0.785714
82 NAG NAG NAG NAG NAG 0.421687 0.938776
83 NAG NAG NAG NAG NAG NAG NAG NAG 0.421687 0.938776
84 NDG NAG NAG NAG NAG 0.421687 0.938776
85 NAG NAG NAG NAG NAG NAG 0.421687 0.938776
86 A2G THR GAL 0.420455 0.901961
87 NAG GAL NAG 0.420455 0.958333
88 BMA MAN MAN MAN 0.418605 0.744681
89 MAG FUC GAL SIA 0.415929 0.849057
90 GCU BGC 0.415584 0.702128
91 C4W NAG FUC BMA MAN 0.415094 0.884615
92 GLC U8V 0.413333 0.744681
93 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.411765 0.978261
94 BHE 0.411765 0.648148
95 ASG IDR ASG IDR 0.41 0.692308
96 NAG NAG MAN MAN MAN 0.41 0.958333
97 BMA MAN NAG 0.409091 0.978261
98 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.407767 0.978261
99 GAL NAG FUC GAL SIA 0.40678 0.884615
100 4YA 0.404762 0.648148
101 GAL GC2 0.404494 0.676923
102 BGC GAL NAG 0.404494 0.978261
103 GAL GLA 0.402778 0.717391
104 AMU 0.402597 0.893617
105 GAL NAG 0.402439 0.978261
106 A2G NPO GAL 0.402174 0.703125
107 NAG BDP NAG BDP NAG BDP NAG 0.402062 0.92
108 MAN NAG 0.4 0.978261
109 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.4 0.717391
110 GLC GLC GLC GLC BGC GLC GLC 0.4 0.717391
111 MAN BMA BMA BMA BMA BMA BMA 0.4 0.717391
112 NAG BMA MAN MAN NAG GAL NAG GAL 0.4 0.938776
113 GAL FUC NGA 0.4 0.918367
114 NAG GAL GLC NAG GLC RAM 0.4 0.958333
115 NDG GAL 0.4 0.728814
Similar Ligands (3D)
Ligand no: 1; Ligand: FUC GAL; Similar ligands found: 42
No: Ligand Similarity coefficient
1 GLC GAL 0.9248
2 XYS XYS 0.9109
3 BGC BGC 0.9041
4 145 0.8981
5 FRU GAL 0.8976
6 DSQ 0.8930
7 ID8 0.8862
8 GLC BGC 0.8856
9 6J3 0.8842
10 SHG BGC 0.8833
11 JMS 0.8816
12 XYS XYP 0.8803
13 DTK 0.8785
14 BMA GAL 0.8782
15 DS8 0.8746
16 64I 0.8743
17 47N 0.8733
18 683 0.8714
19 6EN 0.8706
20 CJZ 0.8703
21 GAL FUC 0.8701
22 LGU MAW 0.8695
23 17C 0.8671
24 TLF 0.8669
25 IMQ 0.8668
26 GMP 0.8641
27 PA1 GCS 0.8630
28 MAN BMA 0.8629
29 4GU 0.8618
30 GNG 0.8602
31 IFM BMA 0.8602
32 MG7 0.8598
33 636 0.8596
34 ABJ 0.8587
35 BMA IFM 0.8586
36 5AD 0.8572
37 GAA 0.8567
38 TCL 0.8562
39 CL9 0.8558
40 A4V 0.8544
41 3RQ 0.8542
42 ZT2 0.8526
Ligand no: 2; Ligand: NAG FUC GAL; Similar ligands found: 4
No: Ligand Similarity coefficient
1 NDG FUC GAL 0.9753
2 MAG FUC GAL 0.9581
3 NDG GAL FUC 0.8990
4 NAG FUC SGA 0.8950
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ULE; Ligand: NAG GAL GLA; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1ule.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3M3E A2G NPO GAL 48
2 3M3E A2G NPO GAL 48
Pocket No.: 2; Query (leader) PDB : 1ULE; Ligand: NAG GAL GLA; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 1ule.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3M3E A2G NPO GAL 48
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