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:201;
Valid;
none;
submit data
180.156 C6 H12 O6 C([C@...
GAL NAG GAL B:1;
Q:1;
Valid;
Valid;
none;
none;
submit data
529.492 n/a O=C(N...
NAG GAL C:1;
S:1;
K:1;
A:1;
R:1;
J:1;
I:1;
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 (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 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 - BGC GAL SIA NGA GAL n/a n/a
8 1EEF ic50 = 1.2 mM GLA C6 H12 O6 C([C@@H]1[....
9 6IAL Kd = 5 mM BGC GAL NAG NAG GAL GAL n/a n/a
10 1LT6 - GAA C12 H15 N O8 c1cc(cc(c1....
11 5LZI - 7BQ C32 H46 N6 O15 CC(=O)N[C@....
12 1LT5 - YIO GAL n/a n/a
70% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 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 - BGC GAL SIA NGA GAL n/a n/a
8 1EEF ic50 = 1.2 mM GLA C6 H12 O6 C([C@@H]1[....
9 6IAL Kd = 5 mM BGC GAL NAG NAG GAL GAL n/a n/a
10 1LT6 - GAA C12 H15 N O8 c1cc(cc(c1....
11 5LZI - 7BQ C32 H46 N6 O15 CC(=O)N[C@....
12 1LT5 - YIO GAL n/a n/a
13 5LZJ - 7BT C20 H29 N O9 COc1cc(cc(....
14 5ELB Kd = 1.1 mM GAL NDG FUC FUC n/a n/a
15 1JR0 Kd = 12 uM A24 C19 H27 N3 O10 c1c(cc(cc1....
16 6HJD Kd = 10 mM NDG FUC GAL n/a n/a
17 5ELE - NDG GAL FUC A2G FUC n/a n/a
18 3EFX - BGC FUC GAL FUC A2G n/a n/a
19 1RF2 ic50 = 17 uM BV4 C79 H123 N15 O32 c1c(cc(cc1....
20 5ELD Kd = 2.5 mM NDG GAL FUC A2G FUC n/a n/a
21 1PZJ ic50 = 0.32 mM 15B C23 H37 N5 O9 c1c(cc(cc1....
22 1G8Z - GAL C6 H12 O6 C([C@@H]1[....
23 1CT1 - BGC GAL SIA NGA GAL n/a n/a
24 5LZG - 7BN C24 H39 N5 O14 CC(=O)N[C@....
25 5ELF Kd = 4.6 mM BGC FUC GAL FUC A2G n/a n/a
26 1LLR - FNG LNQ n/a n/a
27 1RCV ic50 = 29 uM BV1 C50 H72 N10 O20 c1c(cc(cc1....
28 6HMW - FUL C6 H12 O5 C[C@H]1[C@....
29 1MD2 Kd ~ 40 nM 233 C14 H26 N2 O8 COC(=O)NCC....
30 1PZK ic50 = 0.2 mM J12 C29 H43 N5 O8 S c1cc(sc1)C....
31 1RDP ic50 = 9 uM BV3 C63 H91 N15 O26 c1c(cc(cc1....
32 1RD9 ic50 = 13 uM BV2 C51 H79 N11 O22 c1c(cc(cc1....
33 3CHB - BGC GAL SIA NGA GAL n/a n/a
34 1EEI ic50 = 0.7 mM GAA C12 H15 N O8 c1cc(cc(c1....
35 2CHB - GAL SIA NGA GAL n/a n/a
36 6HMY - FUC C6 H12 O5 C[C@H]1[C@....
37 5ELC Kd = 1.5 mM GAL NAG FUC FUC n/a n/a
50% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 37 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 - BGC GAL SIA NGA GAL n/a n/a
8 1EEF ic50 = 1.2 mM GLA C6 H12 O6 C([C@@H]1[....
9 6IAL Kd = 5 mM BGC GAL NAG NAG GAL GAL n/a n/a
10 1LT6 - GAA C12 H15 N O8 c1cc(cc(c1....
11 5LZI - 7BQ C32 H46 N6 O15 CC(=O)N[C@....
12 1LT5 - YIO GAL n/a n/a
13 5LZJ - 7BT C20 H29 N O9 COc1cc(cc(....
14 5ELB Kd = 1.1 mM GAL NDG FUC FUC n/a n/a
15 1JR0 Kd = 12 uM A24 C19 H27 N3 O10 c1c(cc(cc1....
16 6HJD Kd = 10 mM NDG FUC GAL n/a n/a
17 5ELE - NDG GAL FUC A2G FUC n/a n/a
18 3EFX - BGC FUC GAL FUC A2G n/a n/a
19 1RF2 ic50 = 17 uM BV4 C79 H123 N15 O32 c1c(cc(cc1....
20 5ELD Kd = 2.5 mM NDG GAL FUC A2G FUC n/a n/a
21 1PZJ ic50 = 0.32 mM 15B C23 H37 N5 O9 c1c(cc(cc1....
22 1G8Z - GAL C6 H12 O6 C([C@@H]1[....
23 1CT1 - BGC GAL SIA NGA GAL n/a n/a
24 5LZG - 7BN C24 H39 N5 O14 CC(=O)N[C@....
25 5ELF Kd = 4.6 mM BGC FUC GAL FUC A2G n/a n/a
26 1LLR - FNG LNQ n/a n/a
27 1RCV ic50 = 29 uM BV1 C50 H72 N10 O20 c1c(cc(cc1....
28 6HMW - FUL C6 H12 O5 C[C@H]1[C@....
29 1MD2 Kd ~ 40 nM 233 C14 H26 N2 O8 COC(=O)NCC....
30 1PZK ic50 = 0.2 mM J12 C29 H43 N5 O8 S c1cc(sc1)C....
31 1RDP ic50 = 9 uM BV3 C63 H91 N15 O26 c1c(cc(cc1....
32 1RD9 ic50 = 13 uM BV2 C51 H79 N11 O22 c1c(cc(cc1....
33 3CHB - BGC GAL SIA NGA GAL n/a n/a
34 1EEI ic50 = 0.7 mM GAA C12 H15 N O8 c1cc(cc(c1....
35 2CHB - GAL SIA NGA GAL n/a n/a
36 6HMY - FUC C6 H12 O5 C[C@H]1[C@....
37 5ELC Kd = 1.5 mM GAL NAG FUC FUC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL; Similar ligands found: 143
No: Ligand ECFP6 Tc MDL keys Tc
1 ALL 1 1
2 WOO 1 1
3 BMA 1 1
4 GAL 1 1
5 MAN 1 1
6 BGC 1 1
7 GIV 1 1
8 GXL 1 1
9 GLC 1 1
10 GLA 1 1
11 RIB 0.653846 0.866667
12 32O 0.653846 0.866667
13 BDR 0.653846 0.866667
14 AHR 0.653846 0.866667
15 Z6J 0.653846 0.866667
16 FUB 0.653846 0.866667
17 GLA BMA 0.511628 0.848485
18 GLA BGC 0.511628 0.848485
19 MAN MAN 0.511628 0.848485
20 GAL GLC 0.511628 0.848485
21 GLA GLC 0.511628 0.848485
22 BGC GLA 0.511628 0.848485
23 MLB 0.511628 0.848485
24 BMA GLA 0.511628 0.848485
25 LAK 0.511628 0.848485
26 GAL GAL 0.511628 0.848485
27 MAN BMA 0.511628 0.848485
28 YDR 0.5 0.8
29 GLC GLC GLC GLC BGC 0.488889 0.848485
30 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
31 BMA MAN MAN 0.488889 0.848485
32 EMZ 0.472222 0.794118
33 G6P 0.461538 0.675
34 BGP 0.461538 0.675
35 M6P 0.461538 0.675
36 A6P 0.461538 0.675
37 BG6 0.461538 0.675
38 M6D 0.461538 0.675
39 G2F 0.457143 0.875
40 1GN 0.457143 0.777778
41 95Z 0.457143 0.777778
42 SHG 0.457143 0.875
43 2FG 0.457143 0.875
44 X6X 0.457143 0.777778
45 GCS 0.457143 0.777778
46 PA1 0.457143 0.777778
47 2H5 0.457143 0.875
48 G3F 0.457143 0.875
49 GAF 0.457143 0.875
50 GLA GAL 0.454545 0.848485
51 LB2 0.454545 0.848485
52 CBK 0.454545 0.848485
53 MAL 0.454545 0.848485
54 GLC GLC 0.454545 0.848485
55 MAB 0.454545 0.848485
56 LBT 0.454545 0.848485
57 GLA GLA 0.454545 0.848485
58 BGC GAL 0.454545 0.848485
59 N9S 0.454545 0.848485
60 GLC GAL 0.454545 0.848485
61 GAL BGC 0.454545 0.848485
62 M3M 0.454545 0.848485
63 B2G 0.454545 0.848485
64 GLC BGC 0.454545 0.848485
65 CBI 0.454545 0.848485
66 BGC BMA 0.454545 0.848485
67 LAT 0.454545 0.848485
68 BMA BMA 0.454545 0.848485
69 BMA GAL 0.454545 0.848485
70 MAN GLC 0.454545 0.848485
71 NGR 0.454545 0.848485
72 GLC SGC 0.444444 0.8
73 TCB 0.444444 0.8
74 3MG 0.444444 0.875
75 YIO 0.441176 0.870968
76 2GS 0.432432 0.875
77 2M4 0.431818 0.848485
78 BMA MAN 0.431818 0.848485
79 BGC GLC 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 CE8 0.416667 0.848485
84 CE6 0.416667 0.848485
85 BGC GLC GLC GLC 0.416667 0.848485
86 GLA GAL BGC 0.416667 0.848485
87 BGC BGC BGC GLC 0.416667 0.848485
88 MLR 0.416667 0.848485
89 BGC BGC GLC 0.416667 0.848485
90 MTT 0.416667 0.848485
91 GLC GLC GLC GLC GLC 0.416667 0.848485
92 B4G 0.416667 0.848485
93 GAL FUC 0.416667 0.848485
94 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
95 BMA BMA BMA 0.416667 0.848485
96 CTR 0.416667 0.848485
97 GLA GAL GLC 0.416667 0.848485
98 MAN BMA BMA BMA BMA BMA 0.416667 0.848485
99 BMA MAN BMA 0.416667 0.848485
100 GAL GAL GAL 0.416667 0.848485
101 GLC BGC GLC 0.416667 0.848485
102 MAN BMA BMA 0.416667 0.848485
103 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
104 BGC GLC GLC GLC GLC 0.416667 0.848485
105 MAN BMA BMA BMA BMA 0.416667 0.848485
106 CE5 0.416667 0.848485
107 BGC GLC GLC 0.416667 0.848485
108 CTT 0.416667 0.848485
109 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
110 CEY 0.416667 0.848485
111 GLC GAL GAL 0.416667 0.848485
112 DXI 0.416667 0.848485
113 CT3 0.416667 0.848485
114 GLC BGC BGC 0.416667 0.848485
115 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
116 GLC BGC BGC BGC BGC 0.416667 0.848485
117 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
118 BMA BMA BMA BMA BMA 0.416667 0.848485
119 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
120 MT7 0.416667 0.848485
121 CEX 0.416667 0.848485
122 BGC BGC BGC BGC 0.416667 0.848485
123 GLC BGC BGC BGC 0.416667 0.848485
124 BGC BGC BGC 0.416667 0.848485
125 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
126 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
127 GLC GLC GLC GLC 0.408163 0.848485
128 GS1 GLC GS1 0.408163 0.8
129 GLC GLC BGC 0.408163 0.848485
130 GLC GLC GLC 0.408163 0.848485
131 SGC SGC BGC 0.408163 0.8
132 BGC BGC BGC BGC BGC BGC 0.408163 0.848485
133 TRE 0.405405 0.848485
134 1LL 0.405405 0.771429
135 TDG 0.405405 0.771429
136 BM3 0.404762 0.7
137 NDG 0.404762 0.7
138 HSQ 0.404762 0.7
139 A2G 0.404762 0.7
140 NGA 0.404762 0.7
141 NAG 0.404762 0.7
142 AHR AHR AHR AHR AHR AHR 0.4 0.764706
143 FUB AHR AHR 0.4 0.764706
Ligand no: 2; Ligand: GAL NAG GAL; Similar ligands found: 226
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 A2G GAL 0.573333 0.938776
17 GAL NAG GAL FUC 0.568182 0.979167
18 FUC BGC GAL NAG GAL 0.55914 0.9375
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 NDG 0.544304 0.882353
23 NAG NAG NDG 0.544304 0.882353
24 NAG NAG NAG NAG NDG 0.544304 0.882353
25 NDG NAG NAG NDG 0.544304 0.882353
26 NAG NAG NAG NAG NAG NAG 0.544304 0.882353
27 CTO 0.544304 0.882353
28 NDG NAG NAG 0.544304 0.882353
29 NAG NAG NDG NAG 0.544304 0.882353
30 NDG NAG NAG NAG 0.544304 0.882353
31 NAG NAG NAG NAG NAG NAG NAG NAG 0.544304 0.882353
32 NAG NAG NAG NAG NAG 0.544304 0.882353
33 NAG NAG NAG NAG 0.544304 0.882353
34 GAL BGC NAG NAG GAL GAL 0.542553 0.9
35 NAG NAG BMA MAN MAN 0.542553 0.9
36 NAG BMA 0.532468 0.938776
37 MAN BMA NAG 0.530864 0.957447
38 GLA GAL NAG 0.530864 0.957447
39 NAG MAN BMA MAN NAG GAL 0.530612 0.9
40 FUC NAG GLA GAL 0.527473 0.958333
41 FUC C4W NAG BMA 0.526316 0.833333
42 NOJ NAG NAG NAG 0.511364 0.839286
43 NOJ NAG NAG 0.511364 0.854545
44 Z4S NAG NAG 0.511364 0.818182
45 MAN BMA NAG NAG MAN NAG GAL GAL 0.51 0.882353
46 NAG MAN MAN MAN NAG GAL NAG GAL 0.51 0.882353
47 NAG BMA MAN MAN NAG GAL NAG GAL 0.51 0.882353
48 NGA GAL BGC 0.506024 0.957447
49 NAG NAG BMA MAN NAG 0.504951 0.886792
50 NAG NAG BMA MAN MAN MAN MAN 0.504673 0.903846
51 NAG GAL NAG 0.5 0.9
52 FUC C4W NAG BMA MAN 0.495146 0.833333
53 TCG 0.494253 0.75
54 NAG GDL 0.493671 0.9
55 CBS 0.493671 0.9
56 CBS CBS 0.493671 0.9
57 NDG NAG 0.493671 0.9
58 GAL NAG 0.493506 0.957447
59 GAL A2G 0.493506 0.957447
60 GAL NGA 0.493506 0.957447
61 NAG GAL 0.493506 0.957447
62 NGA GLA GAL BGC 0.488889 0.957447
63 NAG MAN BMA NDG MAN NAG GAL 0.485714 0.882353
64 NAG GAL BGC 0.482759 0.957447
65 NAG NAG BMA MAN MAN NAG GAL NAG 0.481132 0.882353
66 BGC BGC 0.479452 0.723404
67 NAG NAG FUL BMA MAN MAN NAG GAL 0.477876 0.886792
68 GAL BGC NAG GAL 0.477273 0.957447
69 GAL MGC 0.474359 0.918367
70 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.472222 0.9
71 GAL NAG GAL GLC 0.47191 0.957447
72 BGC GAL NAG GAL 0.47191 0.957447
73 NAG NDG 0.46988 0.884615
74 NAG NAG 0.46988 0.884615
75 A2G MBG 0.469136 0.918367
76 MBG A2G 0.469136 0.918367
77 GAL NGA GLA BGC GAL 0.467391 0.957447
78 G2F BGC BGC BGC BGC BGC 0.45679 0.666667
79 GLA 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 NGA 0.439024 0.9
89 NAG A2G 0.439024 0.9
90 3QL 0.436782 0.833333
91 SIA GAL NAG GAL 0.436364 0.886792
92 GAL NOK 0.435294 0.836364
93 NAG BMA MAN MAN MAN MAN 0.434343 0.957447
94 NAG BMA NAG MAN MAN NAG NAG 0.433962 0.882353
95 BGC GAL NAG SIA GAL 0.433333 0.886792
96 GAL A2G THR 0.433333 0.849057
97 SIA GAL NAG GAL GLC 0.433333 0.886792
98 SIA GAL NAG GAL BGC 0.433333 0.886792
99 NAG AMU NAG AMV 0.43299 0.849057
100 NAG MAN BMA 0.431818 0.957447
101 FUC NAG GAL 0.431818 0.9375
102 FUC NDG GAL 0.431818 0.9375
103 GAL NDG FUC 0.431818 0.9375
104 GLC GLC XYP 0.428571 0.702128
105 GAL A2G MBN 0.428571 0.918367
106 M5G 0.427273 0.9
107 GAL TNR 0.426966 0.884615
108 NGA SER GAL 0.426966 0.884615
109 GAL SER A2G 0.426966 0.884615
110 A2G SER GAL 0.426966 0.884615
111 NAG FUC 0.426829 0.895833
112 DR5 0.426667 0.708333
113 MMA MAN 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 8VW 0.424242 0.818182
119 A2G GAL NAG FUC 0.424242 0.882353
120 FUC GAL NAG A2G 0.424242 0.882353
121 GAL LOG 0.423529 0.775862
122 FUC GAL A2G 0.422222 0.9375
123 A2G GAL FUC 0.422222 0.9375
124 A2G GLA FUC 0.422222 0.9375
125 NGA GAL FUC 0.422222 0.9375
126 FUC GLA 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 AO3 0.42 0.671642
131 NAA NAA AMI 0.42 0.671642
132 B2G 0.418919 0.702128
133 CBK 0.418919 0.702128
134 GLC GAL 0.418919 0.702128
135 BMA BMA 0.418919 0.702128
136 GAL BGC 0.418919 0.702128
137 MAB 0.418919 0.702128
138 BMA GAL 0.418919 0.702128
139 BGC GAL 0.418919 0.702128
140 LBT 0.418919 0.702128
141 LAT 0.418919 0.702128
142 MAL 0.418919 0.702128
143 BGC BMA 0.418919 0.702128
144 CBI 0.418919 0.702128
145 N9S 0.418919 0.702128
146 FUC BGC GAL NAG 0.418367 0.9375
147 GAL GC2 0.417582 0.71875
148 UMG 0.417476 0.775862
149 GAL NGA GAL SIA 0.415929 0.886792
150 MAG FUC GAL 0.41573 0.9
151 CE8 0.415584 0.702128
152 BGC GLC GLC GLC 0.415584 0.702128
153 GLC BGC GLC 0.415584 0.702128
154 GAL GAL GAL 0.415584 0.702128
155 MLR 0.415584 0.702128
156 MTT 0.415584 0.702128
157 GLC GLC GLC GLC GLC 0.415584 0.702128
158 MAN MAN BMA BMA BMA BMA 0.415584 0.702128
159 BMA BMA BMA 0.415584 0.702128
160 CE6 0.415584 0.702128
161 GLC BGC BGC BGC BGC BGC 0.415584 0.702128
162 CTR 0.415584 0.702128
163 B4G 0.415584 0.702128
164 MAN BMA BMA BMA BMA BMA 0.415584 0.702128
165 GLC BGC BGC BGC BGC 0.415584 0.702128
166 BGC BGC GLC 0.415584 0.702128
167 BMA MAN BMA 0.415584 0.702128
168 CEY 0.415584 0.702128
169 MT7 0.415584 0.702128
170 CEX 0.415584 0.702128
171 GLC BGC BGC BGC 0.415584 0.702128
172 MAN BMA BMA BMA BMA 0.415584 0.702128
173 BGC GLC GLC GLC GLC 0.415584 0.702128
174 BGC GLC GLC 0.415584 0.702128
175 CTT 0.415584 0.702128
176 BGC GLC GLC GLC GLC GLC GLC 0.415584 0.702128
177 GLC GAL GAL 0.415584 0.702128
178 CT3 0.415584 0.702128
179 GLA GAL GLC 0.415584 0.702128
180 DXI 0.415584 0.702128
181 GLC BGC BGC 0.415584 0.702128
182 BGC BGC BGC 0.415584 0.702128
183 CE5 0.415584 0.702128
184 BGC BGC BGC BGC 0.415584 0.702128
185 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.415584 0.702128
186 MAN BMA BMA 0.415584 0.702128
187 BGC BGC BGC GLC 0.415584 0.702128
188 BMA BMA BMA BMA BMA 0.415584 0.702128
189 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.415584 0.702128
190 GLA GAL BGC 0.415584 0.702128
191 BMA BMA BMA BMA BMA BMA 0.415584 0.702128
192 GAL A2G NPO 0.414894 0.692308
193 NPO A2G GAL 0.414894 0.692308
194 KHO 0.413333 0.673469
195 NAG MAN 0.411765 0.918367
196 NAG GAL FUC 0.411111 0.9375
197 FUC GAL NAG 0.411111 0.9375
198 DR2 0.411111 0.9375
199 GAL NAG FUC 0.411111 0.9375
200 FUC GAL NDG 0.411111 0.9375
201 NDG GAL FUC 0.411111 0.9375
202 FUL GAL NAG 0.411111 0.9375
203 UNU GAL NAG 0.410526 0.882353
204 GLA EGA 0.410256 0.708333
205 A2G GAL BGC FUC 0.41 0.9375
206 A2G GAL GLC FUC 0.41 0.9375
207 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.409524 0.957447
208 NAG BMA MAN MAN MAN MAN MAN 0.409524 0.957447
209 AH0 NAG 0.408602 0.803571
210 NAG BMA MAN MAN MAN MAN MAN MAN 0.40566 0.957447
211 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.40367 0.959184
212 DOM 0.402597 0.708333
213 LB2 0.4 0.702128
214 GLC BGC 0.4 0.702128
215 GLA GLA 0.4 0.702128
216 GLC FUC GAL FUC A2G 0.4 0.918367
217 MAN GLC 0.4 0.702128
218 MAG 0.4 0.857143
219 SN5 SN5 0.4 0.773585
220 BGC FUC GAL FUC A2G 0.4 0.918367
221 2F8 0.4 0.857143
222 M3M 0.4 0.702128
223 NBG BGC BGC XYS BGC XYS XYS 0.4 0.958333
224 GLA GAL 0.4 0.702128
225 GLC GLC 0.4 0.702128
226 NGR 0.4 0.702128
Ligand no: 3; Ligand: NAG GAL; Similar ligands found: 294
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NGA 1 1
2 GAL NAG 1 1
3 GAL A2G 1 1
4 NAG GAL 1 1
5 NAG NGA 0.716667 0.9375
6 NAG A2G 0.716667 0.9375
7 NAG BDP 0.68254 0.916667
8 NAG A2G GAL 0.681159 0.9375
9 GAL MGC 0.666667 0.957447
10 DR3 0.661765 0.978261
11 NLC 0.639344 1
12 GAL NDG 0.639344 1
13 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.628205 0.9375
14 1GN ACY GAL ACY 1GN BGC GAL BGC 0.628205 0.9375
15 GC4 NAG 0.617647 0.916667
16 FUC NAG GAL 0.608696 0.978261
17 FUC NDG GAL 0.608696 0.978261
18 GAL NDG FUC 0.608696 0.978261
19 UCD 0.585714 0.897959
20 NAG BDP NAG BDP NAG BDP NAG 0.582278 0.9
21 MAN BMA NAG 0.57971 1
22 GLA GAL NAG 0.57971 1
23 NGA GCD 0.577465 0.88
24 NAG GAD 0.577465 0.88
25 GCD NGA 0.577465 0.88
26 GCD NAG 0.577465 0.88
27 GAD NDG 0.577465 0.88
28 GAL NAG GAL GLC 0.567568 1
29 BGC GAL NAG GAL 0.567568 1
30 8VZ 0.5625 0.918367
31 A2G GAL 0.560606 0.897959
32 GAL TNR 0.555556 0.882353
33 A2G SER GAL 0.555556 0.882353
34 NGA SER GAL 0.555556 0.882353
35 GAL SER A2G 0.555556 0.882353
36 GAL A2G MBN 0.554054 0.957447
37 GAL A2G THR 0.540541 0.882353
38 AMU 0.539683 0.87234
39 GAL NGA GLA BGC GAL 0.538462 1
40 NAG BMA 0.537313 0.897959
41 NGR 0.525424 0.733333
42 GLA GLA 0.525424 0.733333
43 GLA GAL 0.525424 0.733333
44 MAN GLC 0.525424 0.733333
45 M3M 0.525424 0.733333
46 GLC BGC 0.525424 0.733333
47 GLC GLC 0.525424 0.733333
48 LB2 0.525424 0.733333
49 GAL NAG MAN 0.520548 1
50 GAL NAG GAL NAG GAL NAG 0.519481 0.918367
51 NAG GAL GAL NAG 0.519481 0.9375
52 NAG GAL GAL NAG GAL 0.519481 0.9375
53 GAL LOG 0.514286 0.803571
54 GAL BGC NAG GAL 0.513158 1
55 NPO A2G GAL 0.512821 0.714286
56 GAL A2G NPO 0.512821 0.714286
57 BMA MAN 0.508475 0.733333
58 2M4 0.508475 0.733333
59 BGC GLC 0.508475 0.733333
60 MAG FUC GAL 0.5 0.9375
61 GLA NAG GAL FUC 0.5 0.978261
62 NAG BDP NAG BDP 0.494382 0.849057
63 CG3 A2G GAL 0.493827 0.703125
64 LAT NAG GAL 0.493671 1
65 GLC GAL NAG GAL 0.493671 1
66 GAL NDG FUC FUC 0.493506 0.957447
67 GAL NAG FUC FUC 0.493506 0.957447
68 FUC NAG GAL FUC 0.493506 0.957447
69 FUC GAL NAG FUC 0.493506 0.957447
70 BCW 0.493506 0.957447
71 BDZ 0.493506 0.957447
72 FUC GAL NDG FUC 0.493506 0.957447
73 GAL NAG GAL 0.493506 0.957447
74 FUC NDG GAL FUC 0.493506 0.957447
75 GAL NGA A2G 0.493151 0.9375
76 A2G 0.491228 0.888889
77 NDG 0.491228 0.888889
78 NAG 0.491228 0.888889
79 HSQ 0.491228 0.888889
80 NGA 0.491228 0.888889
81 BM3 0.491228 0.888889
82 GAL NOK 0.486111 0.8
83 BGC BGC BGC BGC BGC BGC 0.484375 0.733333
84 GLC BGC BGC BGC BGC BGC BGC 0.484375 0.733333
85 GLC GLC GLC 0.484375 0.733333
86 BGC BGC BGC GLC BGC BGC 0.484375 0.733333
87 GLC GLC GLC GLC 0.484375 0.733333
88 GLC GLC BGC 0.484375 0.733333
89 GLA GLA FUC 0.478261 0.755556
90 NGA GAL SIA 0.478261 0.865385
91 FUC GAL GLA 0.478261 0.755556
92 FUC GLA GLA 0.478261 0.755556
93 GAL GAL FUC 0.478261 0.755556
94 SIA GAL A2G 0.478261 0.865385
95 GLA GAL FUC 0.478261 0.755556
96 GAL BGC 0.47541 0.733333
97 BMA GAL 0.47541 0.733333
98 MAL 0.47541 0.733333
99 BMA BMA 0.47541 0.733333
100 BGC GAL 0.47541 0.733333
101 B2G 0.47541 0.733333
102 GLC GAL 0.47541 0.733333
103 N9S 0.47541 0.733333
104 LAT 0.47541 0.733333
105 CBI 0.47541 0.733333
106 LBT 0.47541 0.733333
107 BGC BMA 0.47541 0.733333
108 MAB 0.47541 0.733333
109 CBK 0.47541 0.733333
110 G6S NAG 0.473684 0.725806
111 BQZ 0.473684 0.666667
112 NAG BDP NAG BDP NAG BDP 0.473118 0.865385
113 TRE 0.471698 0.733333
114 NDG NAG 0.471429 0.9375
115 NAG GDL 0.471429 0.9375
116 CBS CBS 0.471429 0.9375
117 CBS 0.471429 0.9375
118 GAL FUC 0.46875 0.733333
119 NAG NAG BMA 0.468354 0.865385
120 NAG NDG BMA 0.468354 0.865385
121 NGA GAL FUC 0.467532 0.978261
122 FUC GAL A2G 0.467532 0.978261
123 A2G GAL FUC 0.467532 0.978261
124 A2G GLA FUC 0.467532 0.978261
125 FUC GLA A2G 0.467532 0.978261
126 NGA GAL BGC 0.466667 1
127 CGC 0.462687 0.733333
128 NAG GAL NAG 0.461538 0.9375
129 NAG GAL BGC 0.461538 1
130 GAL MBG 0.460317 0.73913
131 MAN MMA 0.460317 0.73913
132 M13 0.460317 0.73913
133 MDM 0.460317 0.73913
134 NAG BMA MAN MAN MAN MAN 0.45977 1
135 GLA MBG 0.459016 0.73913
136 GAL NAG GAL BGC 0.457831 0.957447
137 NAG FUC 0.457143 0.934783
138 NAG GAL FUC 0.454545 0.978261
139 FUL GAL NAG 0.454545 0.978261
140 DR2 0.454545 0.978261
141 GAL NAG FUC 0.454545 0.978261
142 FUC GAL NAG 0.454545 0.978261
143 NDG GAL FUC 0.454545 0.978261
144 FUC GAL NDG 0.454545 0.978261
145 MAG 0.451613 0.893617
146 2F8 0.451613 0.893617
147 NGA GLA GAL BGC 0.451219 1
148 FUC BGC GAL 0.450704 0.755556
149 FUC GLC BGC GAL 0.450704 0.755556
150 NAG AMU 0.45 0.9
151 NAG MUB 0.45 0.9
152 BMA MAN MAN MAN 0.449275 0.733333
153 GLC BGC BGC BGC BGC 0.446154 0.733333
154 CT3 0.446154 0.733333
155 U63 0.446154 0.673469
156 GLC GLC GLC GLC GLC 0.446154 0.733333
157 CE6 0.446154 0.733333
158 GLC GAL GAL 0.446154 0.733333
159 CTR 0.446154 0.733333
160 GLC BGC GLC 0.446154 0.733333
161 BMA BMA BMA 0.446154 0.733333
162 BMA MAN BMA 0.446154 0.733333
163 CEX 0.446154 0.733333
164 GLA GAL GLC 0.446154 0.733333
165 BGC GLC GLC GLC GLC 0.446154 0.733333
166 BGC BGC BGC 0.446154 0.733333
167 BGC BGC BGC BGC 0.446154 0.733333
168 BMA BMA BMA BMA BMA 0.446154 0.733333
169 GLC BGC BGC BGC BGC BGC 0.446154 0.733333
170 DXI 0.446154 0.733333
171 BGC GLC GLC GLC GLC GLC GLC 0.446154 0.733333
172 GLC BGC BGC 0.446154 0.733333
173 MT7 0.446154 0.733333
174 CEY 0.446154 0.733333
175 CE5 0.446154 0.733333
176 MAN BMA BMA BMA BMA BMA 0.446154 0.733333
177 BGC BGC GLC 0.446154 0.733333
178 CE8 0.446154 0.733333
179 BGC GLC GLC 0.446154 0.733333
180 GLA GAL BGC 0.446154 0.733333
181 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.446154 0.733333
182 MAN BMA BMA 0.446154 0.733333
183 MAN MAN BMA BMA BMA BMA 0.446154 0.733333
184 BMA BMA BMA BMA BMA BMA 0.446154 0.733333
185 MAN BMA BMA BMA BMA 0.446154 0.733333
186 B4G 0.446154 0.733333
187 BGC GLC GLC GLC 0.446154 0.733333
188 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.446154 0.733333
189 BGC BGC BGC GLC 0.446154 0.733333
190 MTT 0.446154 0.733333
191 GAL GAL GAL 0.446154 0.733333
192 MLR 0.446154 0.733333
193 GLC BGC BGC BGC 0.446154 0.733333
194 CTT 0.446154 0.733333
195 NDG NAG NAG 0.445946 0.918367
196 NAG NAG NAG NAG 0.445946 0.918367
197 NAG NAG NAG NDG 0.445946 0.918367
198 NAG NAG NDG 0.445946 0.918367
199 NAG NAG NAG NAG NAG NAG NAG NAG 0.445946 0.918367
200 NAG NAG NDG NAG 0.445946 0.918367
201 CTO 0.445946 0.918367
202 NDG NAG NAG NAG 0.445946 0.918367
203 NAG NAG NAG NAG NDG 0.445946 0.918367
204 NAG NAG NAG NAG NAG NAG 0.445946 0.918367
205 NDG NAG NAG NDG 0.445946 0.918367
206 NAG NAG NAG NAG NAG 0.445946 0.918367
207 NAG NAG BMA MAN MAN 0.444444 0.9375
208 GAL GC2 0.443038 0.6875
209 NAG MAN BMA 0.441558 1
210 GLA GAL NAG FUC GAL GLC 0.44086 0.978261
211 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.43956 0.9
212 GLA EGA 0.439394 0.73913
213 NGA GAL 0.438356 0.93617
214 FUC GAL NAG A2G FUC 0.438202 0.918367
215 NAG GAL FUC FUC A2G 0.438202 0.918367
216 T6P 0.4375 0.6
217 DR5 0.4375 0.73913
218 MMA MAN 0.4375 0.73913
219 NAG NAG BMA MAN 0.436782 0.865385
220 LAT GLA 0.435484 0.733333
221 GLA GAL GAL 0.434783 0.733333
222 GAL GLC NAG GAL FUC 0.433333 0.978261
223 FUC GAL NAG GAL BGC 0.433333 0.978261
224 THR NGA GAL NAG 0.433333 0.882353
225 GLC NAG GAL GAL FUC 0.433333 0.978261
226 MAN MAN BMA 0.432836 0.733333
227 IFM BGC 0.432836 0.711538
228 BMA BMA MAN 0.432836 0.733333
229 IFM BMA 0.432836 0.711538
230 BMA IFM 0.432836 0.711538
231 BGC BGC 0.430769 0.680851
232 NAG MBG 0.430556 0.957447
233 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.430108 1
234 NAG BMA MAN MAN MAN MAN MAN 0.430108 1
235 FUC BGC GAL NAG GAL 0.428571 0.978261
236 A2G THR GAL NAG 0.428571 0.9
237 GAL BGC NAG NAG GAL GAL 0.428571 0.9375
238 MAN MNM 0.426471 0.84
239 BGC BGC BGC BGC BGC BGC BGC 0.426471 0.733333
240 BGC BGC BGC BGC BGC 0.426471 0.733333
241 FMO 0.426471 0.66
242 NAG BMA MAN MAN MAN MAN MAN MAN 0.425532 1
243 FUC NAG GLA GAL 0.425287 0.957447
244 A2G MBG 0.424658 0.957447
245 MBG A2G 0.424658 0.957447
246 GN1 0.424242 0.75
247 NG1 0.424242 0.75
248 NDG GAL 0.422535 0.741379
249 MAN BMA MAN 0.422535 0.733333
250 MAN MAN MAN 0.422535 0.733333
251 P3M 0.418919 0.6
252 MAN BMA NAG NAG MAN NAG GAL GAL 0.416667 0.918367
253 UNU GAL NAG 0.416667 0.918367
254 NG6 GCD 0.416667 0.661538
255 NAG MAN MAN MAN NAG GAL NAG GAL 0.416667 0.918367
256 NAG BMA MAN MAN NAG GAL NAG GAL 0.416667 0.918367
257 GCD NG6 0.416667 0.661538
258 GLA MAN ABE 0.415584 0.723404
259 RZM 0.415385 0.72549
260 SIA 2FG NAG 0.414141 0.803571
261 GAL NAG GAL FUC 0.413793 0.9375
262 FUC NAG 0.413333 0.88
263 9MR 0.411765 0.74
264 BGC OXZ 0.411765 0.672727
265 BGC BGC BGC BGC BGC BGC BGC BGC 0.410959 0.733333
266 3QL 0.410256 0.865385
267 FUC BGC GAL NAG 0.409091 0.978261
268 DOM 0.409091 0.702128
269 FUC GAL NAG GAL FUC 0.409091 0.957447
270 4RS 0.408451 0.7
271 NAG NAG 0.407895 0.846154
272 NAG NDG 0.407895 0.846154
273 GAL SIA NGA GAL 0.407767 0.865385
274 SIA NAG GAL GAL 0.407767 0.849057
275 SIA GAL NGA GAL 0.407767 0.865385
276 SNG 0.40625 0.816327
277 NAG MAN BMA MAN NAG GAL 0.40625 0.9375
278 NOY BGC 0.405797 0.84
279 MAN MAN MAN GLC 0.405405 0.733333
280 L42 0.404762 0.646154
281 ASG GCD 0.404762 0.671875
282 XYT 0.402778 0.6
283 TCG 0.402439 0.775862
284 NAG MAN MAN 0.402439 1
285 NBG 0.4 0.888889
286 A2G GAL BGC FUC 0.4 0.978261
287 GLC GLC XYP 0.4 0.733333
288 8VW 0.4 0.849057
289 A2G GAL NAG FUC 0.4 0.918367
290 A2G GAL GLC FUC 0.4 0.978261
291 GLC 7LQ 0.4 0.659574
292 ABL 0.4 0.877551
293 FUC GAL NAG A2G 0.4 0.918367
294 NAG MAN 0.4 0.957447
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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