Receptor
PDB id Resolution Class Description Source Keywords
2XRS 1.81 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURES EXPLORING THE ORIGINS OF THE BROADER SPEC ESCHERICHIA COLI HEAT-LABILE ENTEROTOXIN COMPARED TO CHOLER ESCHERICHIA COLI TOXIN HOST-PATHOGEN INTERACTIONS MOLECULAR RECOGNITION PRCARBOHYDRATE INTERACTION
Ref.: CRYSTAL STRUCTURES EXPLORING THE ORIGINS OF THE BRO SPECIFICITY OF ESCHERICHIA COLI HEAT-LABILE ENTEROT COMPARED TO CHOLERA TOXIN J.MOL.BIOL. V. 406 387 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAL N:208;
Valid;
none;
submit data
180.156 C6 H12 O6 C([C@...
GAL NAG GAL E:206;
M:206;
Valid;
Valid;
none;
none;
submit data
529.492 n/a O=C(N...
NAG GAL D:207;
F:207;
G:207;
H:207;
L:207;
O:207;
P:207;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
submit data
383.35 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JQY 2.14 Å NON-ENZYME: TOXIN_VIRAL HEAT-LABILE ENTEROTOXIN B-PENTAMER WITH LIGAND BMSC-0010 ESCHERICHIA COLI ENTEROTOXIN RECEPTOR LIGAND B-PENTAMER TOXIN
Ref.: ANCHOR-BASED DESIGN OF IMPROVED CHOLERA TOXIN AND E HEAT-LABILE ENTEROTOXIN RECEPTOR BINDING ANTAGONIST DISPLAY MULTIPLE BINDING MODES. CHEM.BIOL. V. 9 215 2002
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 1DJR - GLA BEZ n/a n/a
2 1FD7 ic50 = 14 mM AI1 C20 H23 N O7 c1ccc(cc1)....
3 2XRS - GAL NAG GAL n/a n/a
4 1EFI ic50 = 12 mM GAT C12 H17 N O6 c1cc(ccc1N....
5 1JQY Ki = 12 uM A32 C20 H29 N3 O10 c1c(cc(cc1....
6 1PZI Kd = 60 uM 1DM C24 H36 N4 O11 c1c(cc(cc1....
7 2XRQ - GAL NGA GAL BGC SIA n/a n/a
8 1EEF ic50 = 1.2 mM GLA C6 H12 O6 C([C@@H]1[....
9 1LT6 - GAA C12 H15 N O8 c1cc(cc(c1....
10 5LZI - 7BQ C32 H46 N6 O15 CC(=O)N[C@....
11 1LT5 - TDG C12 H22 O10 S C([C@@H]1[....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1DJR - GLA BEZ n/a n/a
2 1FD7 ic50 = 14 mM AI1 C20 H23 N O7 c1ccc(cc1)....
3 2XRS - GAL NAG GAL n/a n/a
4 1EFI ic50 = 12 mM GAT C12 H17 N O6 c1cc(ccc1N....
5 1JQY Ki = 12 uM A32 C20 H29 N3 O10 c1c(cc(cc1....
6 1PZI Kd = 60 uM 1DM C24 H36 N4 O11 c1c(cc(cc1....
7 2XRQ - GAL NGA GAL BGC SIA n/a n/a
8 1EEF ic50 = 1.2 mM GLA C6 H12 O6 C([C@@H]1[....
9 1LT6 - GAA C12 H15 N O8 c1cc(cc(c1....
10 5LZI - 7BQ C32 H46 N6 O15 CC(=O)N[C@....
11 1LT5 - TDG C12 H22 O10 S C([C@@H]1[....
12 5LZJ - 7BT C20 H29 N O9 COc1cc(cc(....
13 5ELB Kd = 1.1 mM GAL NAG FUC FUC n/a n/a
14 1JR0 Kd = 12 uM A24 C19 H27 N3 O10 c1c(cc(cc1....
15 5ELE - NDG GAL A2G FUC FUC n/a n/a
16 3EFX - BGC FUC GAL FUC A2G n/a n/a
17 1RF2 ic50 = 17 uM BV4 C79 H123 N15 O32 c1c(cc(cc1....
18 5ELD Kd = 2.5 mM NDG GAL A2G FUC FUC n/a n/a
19 1PZJ ic50 = 0.32 mM 15B C23 H37 N5 O9 c1c(cc(cc1....
20 1G8Z - GAL C6 H12 O6 C([C@@H]1[....
21 1CT1 - GAL NGA GAL BGC SIA n/a n/a
22 5LZG - 7BN C24 H39 N5 O14 CC(=O)N[C@....
23 5ELF Kd = 4.6 mM BGC FUC GAL FUC A2G n/a n/a
24 1LLR - FNG LNQ n/a n/a
25 1RCV ic50 = 29 uM BV1 C50 H72 N10 O20 c1c(cc(cc1....
26 1MD2 Kd ~ 40 nM 233 C14 H26 N2 O8 COC(=O)NCC....
27 1PZK ic50 = 0.2 mM J12 C29 H43 N5 O8 S c1cc(sc1)C....
28 1RDP ic50 = 9 uM BV3 C63 H91 N15 O26 c1c(cc(cc1....
29 1RD9 ic50 = 13 uM BV2 C51 H79 N11 O22 c1c(cc(cc1....
30 3CHB - GAL NGA GAL BGC SIA n/a n/a
31 1EEI ic50 = 0.7 mM GAA C12 H15 N O8 c1cc(cc(c1....
32 2CHB - GAL NGA GAL SIA n/a n/a
33 5ELC Kd = 1.5 mM GAL NAG FUC FUC n/a n/a
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1DJR - GLA BEZ n/a n/a
2 1FD7 ic50 = 14 mM AI1 C20 H23 N O7 c1ccc(cc1)....
3 2XRS - GAL NAG GAL n/a n/a
4 1EFI ic50 = 12 mM GAT C12 H17 N O6 c1cc(ccc1N....
5 1JQY Ki = 12 uM A32 C20 H29 N3 O10 c1c(cc(cc1....
6 1PZI Kd = 60 uM 1DM C24 H36 N4 O11 c1c(cc(cc1....
7 2XRQ - GAL NGA GAL BGC SIA n/a n/a
8 1EEF ic50 = 1.2 mM GLA C6 H12 O6 C([C@@H]1[....
9 1LT6 - GAA C12 H15 N O8 c1cc(cc(c1....
10 5LZI - 7BQ C32 H46 N6 O15 CC(=O)N[C@....
11 1LT5 - TDG C12 H22 O10 S C([C@@H]1[....
12 5LZJ - 7BT C20 H29 N O9 COc1cc(cc(....
13 5ELB Kd = 1.1 mM GAL NAG FUC FUC n/a n/a
14 1JR0 Kd = 12 uM A24 C19 H27 N3 O10 c1c(cc(cc1....
15 5ELE - NDG GAL A2G FUC FUC n/a n/a
16 3EFX - BGC FUC GAL FUC A2G n/a n/a
17 1RF2 ic50 = 17 uM BV4 C79 H123 N15 O32 c1c(cc(cc1....
18 5ELD Kd = 2.5 mM NDG GAL A2G FUC FUC n/a n/a
19 1PZJ ic50 = 0.32 mM 15B C23 H37 N5 O9 c1c(cc(cc1....
20 1G8Z - GAL C6 H12 O6 C([C@@H]1[....
21 1CT1 - GAL NGA GAL BGC SIA n/a n/a
22 5LZG - 7BN C24 H39 N5 O14 CC(=O)N[C@....
23 5ELF Kd = 4.6 mM BGC FUC GAL FUC A2G n/a n/a
24 1LLR - FNG LNQ n/a n/a
25 1RCV ic50 = 29 uM BV1 C50 H72 N10 O20 c1c(cc(cc1....
26 1MD2 Kd ~ 40 nM 233 C14 H26 N2 O8 COC(=O)NCC....
27 1PZK ic50 = 0.2 mM J12 C29 H43 N5 O8 S c1cc(sc1)C....
28 1RDP ic50 = 9 uM BV3 C63 H91 N15 O26 c1c(cc(cc1....
29 1RD9 ic50 = 13 uM BV2 C51 H79 N11 O22 c1c(cc(cc1....
30 3CHB - GAL NGA GAL BGC SIA n/a n/a
31 1EEI ic50 = 0.7 mM GAA C12 H15 N O8 c1cc(cc(c1....
32 2CHB - GAL NGA GAL SIA n/a n/a
33 5ELC Kd = 1.5 mM GAL NAG FUC FUC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL; Similar ligands found: 142
No: Ligand ECFP6 Tc MDL keys Tc
1 WOO 1 1
2 GLC 1 1
3 BGC 1 1
4 ALL 1 1
5 BMA 1 1
6 GXL 1 1
7 GIV 1 1
8 GAL 1 1
9 MAN 1 1
10 GLA 1 1
11 Z6J 0.653846 0.866667
12 32O 0.653846 0.866667
13 RIB 0.653846 0.866667
14 FUB 0.653846 0.866667
15 AHR 0.653846 0.866667
16 MLB 0.511628 0.848485
17 GLC GLC 0.511628 0.848485
18 BGC GLC 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 BMA GLA 0.511628 0.848485
23 GLA BGC 0.511628 0.848485
24 MAN MAN 0.511628 0.848485
25 GLA GLC 0.511628 0.848485
26 BMA MAN 0.511628 0.848485
27 GAL GLC 0.511628 0.848485
28 GAL GAL 0.511628 0.848485
29 LAK 0.511628 0.848485
30 GLC BGC 0.511628 0.848485
31 YDR 0.5 0.8
32 GLC GLC GLC GLC BGC 0.488889 0.848485
33 GLC GLC GLC 0.488889 0.848485
34 MAN MAN MAN 0.488889 0.848485
35 BMA MAN MAN 0.488889 0.848485
36 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
37 EMZ 0.472222 0.794118
38 BG6 0.461538 0.675
39 BGP 0.461538 0.675
40 G6P 0.461538 0.675
41 M6P 0.461538 0.675
42 M6D 0.461538 0.675
43 A6P 0.461538 0.675
44 GAF 0.457143 0.875
45 SHG 0.457143 0.875
46 2FG 0.457143 0.875
47 G2F 0.457143 0.875
48 2H5 0.457143 0.875
49 GCS 0.457143 0.777778
50 1GN 0.457143 0.777778
51 X6X 0.457143 0.777778
52 PA1 0.457143 0.777778
53 95Z 0.457143 0.777778
54 G3F 0.457143 0.875
55 NGR 0.454545 0.848485
56 MAL 0.454545 0.848485
57 MAN GLC 0.454545 0.848485
58 GAL BGC 0.454545 0.848485
59 GLA GLA 0.454545 0.848485
60 BGC BMA 0.454545 0.848485
61 M3M 0.454545 0.848485
62 GLA GAL 0.454545 0.848485
63 MAB 0.454545 0.848485
64 GLC GAL 0.454545 0.848485
65 B2G 0.454545 0.848485
66 LBT 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 LAT 0.454545 0.848485
69 BGC GAL 0.454545 0.848485
70 CBI 0.454545 0.848485
71 CBK 0.454545 0.848485
72 N9S 0.454545 0.848485
73 LB2 0.454545 0.848485
74 3MG 0.444444 0.875
75 TCB 0.444444 0.8
76 GLC SGC 0.444444 0.8
77 YIO 0.441176 0.870968
78 2GS 0.432432 0.875
79 2M4 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 MAN BMA BMA 0.416667 0.848485
84 BMA MAN BMA 0.416667 0.848485
85 CTR 0.416667 0.848485
86 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
87 GLA GAL BGC 0.416667 0.848485
88 CE5 0.416667 0.848485
89 MLR 0.416667 0.848485
90 CE6 0.416667 0.848485
91 MT7 0.416667 0.848485
92 BMA BMA BMA 0.416667 0.848485
93 GLC BGC BGC BGC BGC 0.416667 0.848485
94 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
95 BGC BGC BGC BGC BGC 0.416667 0.848485
96 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
97 BGC GLC GLC 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 MAN BMA BMA BMA BMA 0.416667 0.848485
100 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
101 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
102 MAN BMA BMA BMA BMA BMA 0.416667 0.848485
103 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 CTT 0.416667 0.848485
107 GLA GAL GLC 0.416667 0.848485
108 MTT 0.416667 0.848485
109 GLC BGC BGC BGC 0.416667 0.848485
110 GLC GLC BGC 0.416667 0.848485
111 CEY 0.416667 0.848485
112 B4G 0.416667 0.848485
113 CE8 0.416667 0.848485
114 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
115 GAL FUC 0.416667 0.848485
116 DXI 0.416667 0.848485
117 GLC BGC GLC 0.416667 0.848485
118 CT3 0.416667 0.848485
119 GAL GAL GAL 0.416667 0.848485
120 GLC GLC GLC GLC GLC 0.416667 0.848485
121 BGC BGC BGC BGC 0.416667 0.848485
122 BGC BGC BGC 0.416667 0.848485
123 BGC BGC GLC 0.416667 0.848485
124 CEX 0.416667 0.848485
125 GLC GAL GAL 0.416667 0.848485
126 BGC GLC GLC GLC GLC 0.416667 0.848485
127 GLC BGC BGC 0.416667 0.848485
128 GS1 GLC GS1 0.408163 0.8
129 SGC SGC BGC 0.408163 0.8
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 TRE 0.405405 0.848485
135 NDG 0.404762 0.7
136 NGA 0.404762 0.7
137 NAG 0.404762 0.7
138 HSQ 0.404762 0.7
139 A2G 0.404762 0.7
140 BM3 0.404762 0.7
141 FUB AHR AHR 0.4 0.764706
142 AHR AHR AHR AHR AHR AHR 0.4 0.764706
Ligand no: 2; Ligand: GAL NAG GAL; Similar ligands found: 223
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NAG GAL 1 1
2 NGA GAL 0.714286 0.978723
3 GAL NAG GAL BGC 0.7 1
4 NAG NDG BMA 0.679487 0.903846
5 NAG NAG BMA 0.679487 0.903846
6 GAL NAG MAN 0.657895 0.957447
7 NAG GAL GAL NAG GAL 0.65 0.9
8 MAN MAN NAG 0.632911 1
9 GAL NAG GAL NAG GAL NAG 0.62963 0.882353
10 NAG GAL GAL NAG 0.62963 0.9
11 NAG NAG BMA MAN 0.627907 0.903846
12 GLC GAL NAG GAL 0.621951 0.957447
13 LAT NAG GAL 0.621951 0.957447
14 GAL NDG 0.575342 0.957447
15 NLC 0.575342 0.957447
16 NDG GAL 0.575342 0.957447
17 FUC BGC GAL NAG GAL 0.55914 0.9375
18 NAG NAG NAG NAG 0.554217 0.886792
19 NAG NAG NAG 0.554217 0.886792
20 8VZ 0.554054 0.882353
21 NAG NAG BMA BMA 0.545455 0.87037
22 NAG NAG NAG NAG NDG 0.544304 0.882353
23 NDG NAG NAG 0.544304 0.882353
24 NDG NAG NAG NAG 0.544304 0.882353
25 NAG NAG NDG 0.544304 0.882353
26 NDG NAG NAG NDG 0.544304 0.882353
27 NAG NAG NAG NAG NAG NAG NAG NAG 0.544304 0.882353
28 NAG NAG NAG NAG NAG 0.544304 0.882353
29 NAG NAG NAG NAG NAG NAG 0.544304 0.882353
30 NAG NAG NDG NAG 0.544304 0.882353
31 CTO 0.544304 0.882353
32 NAG NAG NAG NDG 0.544304 0.882353
33 NAG NAG BMA MAN MAN 0.542553 0.9
34 NAG BMA 0.532468 0.938776
35 GLA GAL NAG 0.530864 0.957447
36 MAN BMA NAG 0.530864 0.957447
37 NAG MAN BMA MAN NAG GAL 0.530612 0.9
38 FUC NAG GLA GAL 0.527473 0.958333
39 FUC C4W NAG BMA 0.526316 0.833333
40 Z4S NAG NAG 0.511364 0.818182
41 NOJ NAG NAG 0.511364 0.854545
42 NOJ NAG NAG NAG 0.511364 0.839286
43 MAN BMA NAG NAG MAN NAG GAL GAL 0.51 0.882353
44 NAG MAN MAN MAN NAG GAL NAG GAL 0.51 0.882353
45 NGA GAL BGC 0.506024 0.957447
46 NAG NAG BMA MAN NAG 0.504951 0.886792
47 NAG NAG BMA MAN MAN MAN MAN 0.504673 0.903846
48 NAG GAL NAG 0.5 0.9
49 FUC C4W NAG BMA MAN 0.495146 0.833333
50 TCG 0.494253 0.75
51 NDG NAG 0.493671 0.9
52 CBS 0.493671 0.9
53 CBS CBS 0.493671 0.9
54 NAG GDL 0.493671 0.9
55 GAL A2G 0.493506 0.957447
56 GAL NGA 0.493506 0.957447
57 A2G GAL 0.493506 0.957447
58 NGA GLA GAL BGC 0.488889 0.957447
59 NAG MAN BMA NDG MAN NAG GAL 0.485714 0.882353
60 NAG GAL BGC 0.482759 0.957447
61 NAG NAG BMA MAN MAN NAG GAL NAG 0.481132 0.882353
62 BGC BGC 0.479452 0.723404
63 BMA BMA 0.479452 0.723404
64 NAG NAG FUL BMA MAN MAN NAG GAL 0.477876 0.886792
65 GAL BGC NAG GAL 0.477273 0.957447
66 GAL MGC 0.474359 0.918367
67 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.472222 0.9
68 BGC GAL NAG GAL 0.47191 0.957447
69 GAL NAG GAL GLC 0.47191 0.957447
70 NAG NAG 0.46988 0.884615
71 NAG NDG 0.46988 0.884615
72 MBG A2G 0.469136 0.918367
73 A2G MBG 0.469136 0.918367
74 GAL NGA GLA BGC GAL 0.467391 0.957447
75 GAL NAG 0.4625 0.957447
76 NAG GAL 0.4625 0.957447
77 G2F BGC BGC BGC BGC BGC 0.45679 0.666667
78 GLA NAG GAL FUC 0.451613 0.9375
79 GAL NAG GAL FUC 0.451613 0.9375
80 GAL NAG SIA GAL 0.451327 0.886792
81 DLD 0.450549 0.75
82 NAG NAG NGT 0.446809 0.737705
83 6Y2 0.446809 0.681818
84 NAG NAG BMA MAN MAN NAG NAG 0.445455 0.886792
85 G6S NAG 0.443182 0.703125
86 FUC NAG 0.440476 0.92
87 NAG A2G GAL 0.43956 0.9
88 NAG A2G 0.439024 0.9
89 NAG NGA 0.439024 0.9
90 FUC NAG GAL 0.438202 0.94
91 3QL 0.436782 0.833333
92 SIA GAL NAG GAL 0.436364 0.886792
93 GAL NOK 0.435294 0.836364
94 NAG BMA MAN MAN MAN MAN 0.434343 0.957447
95 NAG BMA NAG MAN MAN NAG NAG 0.433962 0.882353
96 BGC GAL NAG SIA GAL 0.433333 0.886792
97 SIA GAL NAG GAL GLC 0.433333 0.886792
98 GAL A2G THR 0.433333 0.849057
99 SIA GAL NAG GAL BGC 0.433333 0.886792
100 NAG AMU NAG AMV 0.43299 0.849057
101 GAL NDG FUC 0.431818 0.9375
102 FUC NDG GAL 0.431818 0.9375
103 NAG MAN BMA 0.431818 0.957447
104 GAL A2G MBN 0.428571 0.918367
105 GLC GLC XYP 0.428571 0.702128
106 M5G 0.427273 0.9
107 GAL SER A2G 0.426966 0.884615
108 NGA SER GAL 0.426966 0.884615
109 A2G SER GAL 0.426966 0.884615
110 GAL TNR 0.426966 0.884615
111 NAG FUC 0.426829 0.895833
112 MMA MAN 0.426667 0.708333
113 DR5 0.426667 0.708333
114 NAG GCU NAG GCD 0.425926 0.836364
115 GAL NGA A2G 0.425287 0.9
116 FUC C4W NAG BMA MAN MAN NAG 0.425 0.833333
117 LAT GLA 0.424658 0.702128
118 A2G GAL NAG FUC 0.424242 0.882353
119 FUC GAL NAG A2G 0.424242 0.882353
120 8VW 0.424242 0.818182
121 GAL LOG 0.423529 0.775862
122 A2G GAL FUC 0.422222 0.9375
123 A2G GLA FUC 0.422222 0.9375
124 FUC GLA A2G 0.422222 0.9375
125 NGA GAL FUC 0.422222 0.9375
126 FUC GAL A2G 0.422222 0.9375
127 NDG BDP BDP NPO NDG 0.422018 0.681818
128 NAG MBG 0.421687 0.918367
129 FUC C4W NAG BMA MAN NAG 0.421053 0.833333
130 NAA NAA AMI 0.42 0.671642
131 AO3 0.42 0.671642
132 GLA GAL 0.418919 0.702128
133 MAB 0.418919 0.702128
134 N9S 0.418919 0.702128
135 GLA GLA 0.418919 0.702128
136 CBK 0.418919 0.702128
137 CBI 0.418919 0.702128
138 MAL 0.418919 0.702128
139 LAT 0.418919 0.702128
140 BGC GAL 0.418919 0.702128
141 LBT 0.418919 0.702128
142 BMA GAL 0.418919 0.702128
143 GAL BGC 0.418919 0.702128
144 BGC BMA 0.418919 0.702128
145 GLC GAL 0.418919 0.702128
146 B2G 0.418919 0.702128
147 FUC BGC GAL NAG 0.418367 0.9375
148 GAL GC2 0.417582 0.71875
149 UMG 0.417476 0.775862
150 GAL NGA GAL SIA 0.415929 0.886792
151 MAG FUC GAL 0.41573 0.9
152 MAN BMA BMA BMA BMA 0.415584 0.702128
153 BGC BGC BGC BGC BGC 0.415584 0.702128
154 MAN BMA BMA 0.415584 0.702128
155 BMA MAN BMA 0.415584 0.702128
156 GLC GLC GLC GLC GLC 0.415584 0.702128
157 BGC GLC GLC GLC GLC GLC GLC 0.415584 0.702128
158 B4G 0.415584 0.702128
159 BMA BMA BMA BMA BMA BMA 0.415584 0.702128
160 CEY 0.415584 0.702128
161 MT7 0.415584 0.702128
162 BGC GLC GLC 0.415584 0.702128
163 GLC BGC BGC 0.415584 0.702128
164 MAN MAN BMA BMA BMA BMA 0.415584 0.702128
165 GLC BGC BGC BGC BGC 0.415584 0.702128
166 MLR 0.415584 0.702128
167 CEX 0.415584 0.702128
168 CE6 0.415584 0.702128
169 CTR 0.415584 0.702128
170 BGC BGC BGC BGC BGC BGC 0.415584 0.702128
171 MAN BMA BMA BMA BMA BMA 0.415584 0.702128
172 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.415584 0.702128
173 GAL GAL GAL 0.415584 0.702128
174 BMA BMA BMA 0.415584 0.702128
175 BGC BGC BGC 0.415584 0.702128
176 BGC GLC GLC GLC GLC 0.415584 0.702128
177 CE8 0.415584 0.702128
178 GLC GLC BGC 0.415584 0.702128
179 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.415584 0.702128
180 BGC BGC GLC 0.415584 0.702128
181 BGC GLC GLC GLC 0.415584 0.702128
182 MTT 0.415584 0.702128
183 CTT 0.415584 0.702128
184 GLC GAL GAL 0.415584 0.702128
185 CE5 0.415584 0.702128
186 DXI 0.415584 0.702128
187 GLC BGC BGC BGC BGC BGC 0.415584 0.702128
188 GLA GAL GLC 0.415584 0.702128
189 CT3 0.415584 0.702128
190 GLC BGC BGC BGC 0.415584 0.702128
191 BGC BGC BGC GLC 0.415584 0.702128
192 GLC BGC GLC 0.415584 0.702128
193 BGC BGC BGC BGC 0.415584 0.702128
194 GLA GAL BGC 0.415584 0.702128
195 BMA BMA BMA BMA BMA 0.415584 0.702128
196 GAL A2G NPO 0.414894 0.692308
197 NPO A2G GAL 0.414894 0.692308
198 KHO 0.413333 0.673469
199 NAG MAN 0.411765 0.918367
200 NAG GAL FUC 0.411111 0.9375
201 FUC GAL NDG 0.411111 0.9375
202 FUL GAL NAG 0.411111 0.9375
203 DR2 0.411111 0.9375
204 FUC GAL NAG 0.411111 0.9375
205 GAL NAG FUC 0.411111 0.9375
206 NDG GAL FUC 0.411111 0.9375
207 UNU GAL NAG 0.410526 0.882353
208 GLA EGA 0.410256 0.708333
209 A2G GAL BGC FUC 0.41 0.9375
210 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.409524 0.957447
211 AH0 NAG 0.408602 0.803571
212 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.40367 0.959184
213 DOM 0.402597 0.708333
214 MAG 0.4 0.857143
215 NGR 0.4 0.702128
216 M3M 0.4 0.702128
217 MAN GLC 0.4 0.702128
218 GLC FUC GAL FUC A2G 0.4 0.918367
219 LB2 0.4 0.702128
220 NBG BGC BGC XYS BGC XYS XYS 0.4 0.958333
221 2F8 0.4 0.857143
222 BGC FUC GAL FUC A2G 0.4 0.918367
223 SN5 SN5 0.4 0.773585
Ligand no: 3; Ligand: NAG GAL; Similar ligands found: 168
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GAL 1 1
2 GAL NAG 1 1
3 GAL NGA A2G 0.881356 0.9375
4 NAG MAN BMA 0.822581 1
5 NAG NGA 0.693548 0.9375
6 NAG MBG 0.693548 0.957447
7 NAG A2G 0.693548 0.9375
8 NAG GAL BGC 0.657143 1
9 NAG GAL GAL NAG GAL 0.652778 0.9375
10 NGA GAL 0.646154 0.93617
11 NAG GDL 0.640625 0.9375
12 NDG NAG 0.640625 0.9375
13 CBS 0.640625 0.9375
14 CBS CBS 0.640625 0.9375
15 NGA GLA GAL BGC 0.635135 1
16 NAG GAL NAG 0.633803 0.9375
17 NAG MAN MAN MAN NAG 0.631579 0.9375
18 NGA GAL BGC 0.623188 1
19 FUC BGC GAL NAG 0.615385 0.978261
20 A2G MBG 0.606061 0.957447
21 MBG A2G 0.606061 0.957447
22 NDG NAG NAG 0.602941 0.918367
23 NAG NDG 0.602941 0.846154
24 NAG NAG NAG NAG NDG 0.602941 0.918367
25 NDG NAG NAG NAG 0.602941 0.918367
26 NAG NAG NDG NAG 0.602941 0.918367
27 CTO 0.602941 0.918367
28 NAG NAG 0.602941 0.846154
29 NAG NAG NAG NAG NAG 0.602941 0.918367
30 NAG NAG NAG NDG 0.602941 0.918367
31 NAG NAG NDG 0.602941 0.918367
32 NDG NAG NAG NDG 0.602941 0.918367
33 NAG NAG NAG NAG NAG NAG NAG NAG 0.602941 0.918367
34 NAG NAG NAG NAG NAG NAG 0.602941 0.918367
35 A2G GLA FUC 0.597222 0.978261
36 FUC GLA A2G 0.597222 0.978261
37 FUC GAL A2G 0.597222 0.978261
38 A2G GAL FUC 0.597222 0.978261
39 NGA GAL FUC 0.597222 0.978261
40 NAG MAN MMA 0.583333 0.957447
41 3QL 0.577465 0.865385
42 MAN MAN NAG 0.567568 0.957447
43 GLA NAG GAL FUC 0.564103 0.978261
44 GAL NAG GAL FUC 0.564103 0.978261
45 NAG MAN MAN 0.56 1
46 M3M 0.559322 0.733333
47 MAG 0.559322 0.893617
48 2F8 0.559322 0.893617
49 MAN GLC 0.559322 0.733333
50 NGR 0.559322 0.733333
51 LB2 0.559322 0.733333
52 BGC FUC GAL FUC A2G 0.548781 0.957447
53 GLC FUC GAL FUC A2G 0.548781 0.957447
54 NAG NAG NAG NAG 0.546667 0.849057
55 NAG NAG NAG 0.546667 0.849057
56 NAG MAN BMA MAN NAG GAL 0.539326 0.9375
57 FUC GAL NAG GAL FUC 0.536585 0.957447
58 NAG AMU 0.532468 0.9
59 AH0 NAG 0.532468 0.833333
60 NAG MUB 0.532468 0.9
61 NAG MAN 0.528571 0.957447
62 GN1 0.52381 0.75
63 NG1 0.52381 0.75
64 Z4S NAG NAG 0.518987 0.849057
65 LAT NAG GAL 0.518987 1
66 GLC GAL NAG GAL 0.518987 1
67 BMA Z4Y NAG 0.518519 0.978261
68 BGC BGC BGC GLC BGC BGC 0.515625 0.733333
69 GLC BGC BGC BGC BGC BGC BGC 0.515625 0.733333
70 NAG BDP NAG BDP NAG BDP NAG 0.511905 0.9
71 3YW 0.507463 0.913043
72 MA8 0.507042 0.843137
73 NAG NM9 0.506494 0.882353
74 GAL NAG GAL NAG GAL NAG 0.506329 0.918367
75 NAG GAL GAL NAG 0.506329 0.9375
76 A2G GAL BGC FUC 0.505882 0.978261
77 NAG GAL 2NA 0.505495 0.882353
78 NOJ NAG NAG NAG 0.5 0.803571
79 A2G GAL 0.5 1
80 GAL NGA 0.5 1
81 GAL A2G 0.5 1
82 NOJ NAG NAG 0.5 0.818182
83 NGT NAG 0.5 0.775862
84 GAL NAG GAL GLC 0.493671 1
85 BGC GAL NAG GAL 0.493671 1
86 A2G GAL NAG FUC 0.488372 0.918367
87 FUC GAL NAG A2G 0.488372 0.918367
88 GAL NGA GLA BGC GAL 0.487805 1
89 DLD 0.4875 0.775862
90 TNR 0.485714 0.86
91 A2G GAL NAG FUC GAL GLC 0.484211 0.918367
92 GLC GAL NAG GAL FUC A2G 0.484211 0.918367
93 FUC BGC GAL NAG GAL 0.483146 0.978261
94 FHY 0.482353 0.849057
95 NAG AH0 0.481928 0.833333
96 GAL NAG GAL BGC 0.481928 0.957447
97 LEC NGA 0.481928 0.703125
98 BMA MAN MAN MAN 0.478261 0.733333
99 NAG GAL FUC FUC A2G 0.477273 0.918367
100 FUC GAL NAG A2G FUC 0.477273 0.918367
101 NAG A2G GAL 0.475 0.9375
102 NDG 0.474576 0.888889
103 BM3 0.474576 0.888889
104 HSQ 0.474576 0.888889
105 NGA 0.474576 0.888889
106 NAG 0.474576 0.888889
107 A2G 0.474576 0.888889
108 SN5 SN5 0.472222 0.803922
109 GAL NAG MAN 0.467532 1
110 P3M 0.465753 0.6
111 GYU 0.464789 0.767857
112 6Y2 0.464286 0.703125
113 NAG NAG NGT 0.464286 0.762712
114 GAL NAG GAL 0.4625 0.957447
115 GLA GAL NAG 0.460526 1
116 MAN BMA NAG 0.460526 1
117 SIA GAL NGA 0.458333 0.865385
118 NLC 0.457143 1
119 GAL NDG 0.457143 1
120 NDG GAL 0.457143 1
121 WZ5 0.455556 0.957447
122 BGA 0.449438 0.818182
123 MMA MAN NAG MAN NAG NAG 0.448276 0.9
124 NAG AMU NAG AMV 0.448276 0.882353
125 NAG BMA NAG MAN MAN NAG NAG 0.447917 0.918367
126 TCG 0.444444 0.775862
127 3PV 0.443182 0.9
128 NAG NAG BMA MAN 0.443182 0.865385
129 NAG NDG BMA 0.439024 0.865385
130 NAG NAG BMA 0.439024 0.865385
131 GAL NAG SIA GAL 0.438095 0.849057
132 GAL MGC 0.43662 0.957447
133 AO3 0.433333 0.692308
134 NAA NAA AMI 0.433333 0.692308
135 HD4 0.43038 0.741379
136 NAG MAN BMA NDG MAN NAG GAL 0.43 0.918367
137 CGC 0.428571 0.733333
138 6ZC 0.428571 0.68254
139 LEC 0.428571 0.68254
140 SIA NAG GAL GAL 0.427184 0.849057
141 NAG NAG BMA MAN MAN NAG GAL NAG 0.425743 0.918367
142 M5G 0.425743 0.9375
143 57S 0.425 0.741379
144 GLC NAG GAL GAL FUC 0.423913 0.978261
145 GAL GLC NAG GAL FUC 0.423913 0.978261
146 FUC GAL NAG GAL BGC 0.423913 0.978261
147 GUM 0.423913 0.803571
148 ALA NAG AH0 DAL 0.421053 0.818182
149 DR3 0.419753 0.978261
150 NAG BMA 0.418919 0.897959
151 NAG NAG BMA MAN NAG 0.418367 0.849057
152 GYT 0.417722 0.762712
153 1GN ACY GAL ACY 1GN BGC GAL BGC 0.417582 0.9375
154 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.417582 0.9375
155 NAG NAG BMA MAN MAN NAG NAG 0.417476 0.849057
156 8VZ 0.416667 0.918367
157 SNG 0.415385 0.816327
158 UMG 0.414894 0.803571
159 AMU 0.414286 0.87234
160 NAG AMU ALA DGL 0.414141 0.833333
161 MAN BMA MAN 0.410959 0.733333
162 NAG MU2 0.41 0.818182
163 NAG GDL PHJ 0.40625 0.737705
164 NAG NAG BMA MAN MAN 0.404255 0.9375
165 NAG BDP 0.402597 0.916667
166 GLA GAL NAG FUC GAL GLC 0.402062 0.978261
167 GC4 NAG 0.4 0.916667
168 JXD 0.4 0.661765
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1jqy.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1jqy.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1jqy.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1jqy.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1jqy.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1jqy.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1jqy.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1jqy.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1jqy.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1jqy.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 1jqy.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1jqy.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 1jqy.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 1jqy.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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