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
Ref.: ANCHOR-BASED DESIGN OF IMPROVED CHOLERA TOXIN AND E. COLI HEAT-LABILE ENTEROTOXIN RECEPTOR BINDING ANTAGONISTS THAT 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 60 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 42 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 34 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: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL 1 1
2 BMA 1 1
3 GXL 1 1
4 GLA 1 1
5 ALL 1 1
6 GLC 1 1
7 BGC 1 1
8 GIV 1 1
9 MAN 1 1
10 WOO 1 1
11 32O 0.653846 0.866667
12 RIB 0.653846 0.866667
13 FUB 0.653846 0.866667
14 Z6J 0.653846 0.866667
15 AHR 0.653846 0.866667
16 BMA BMA MAN 0.545455 0.823529
17 GLA BGC 0.511628 0.848485
18 LAK 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 GLA GLC 0.511628 0.848485
23 GAL GAL 0.511628 0.848485
24 MLB 0.511628 0.848485
25 BMA GLA 0.511628 0.848485
26 BMA BMA BMA BMA BMA BMA MAN 0.5 0.823529
27 YDR 0.5 0.8
28 MAN BMA BMA BMA BMA BMA 0.5 0.823529
29 GLC GLC GLC GLC BGC 0.488889 0.848485
30 GLC GLC GLC 0.488889 0.848485
31 MAN MAN MAN 0.488889 0.848485
32 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
33 BGP 0.461538 0.675
34 G6P 0.461538 0.675
35 M6P 0.461538 0.675
36 A6P 0.461538 0.675
37 M6D 0.461538 0.675
38 BG6 0.461538 0.675
39 SHG 0.457143 0.875
40 GAF 0.457143 0.875
41 G2F 0.457143 0.875
42 X6X 0.457143 0.777778
43 2FG 0.457143 0.875
44 G3F 0.457143 0.875
45 PA1 0.457143 0.777778
46 1GN 0.457143 0.777778
47 GCS 0.457143 0.777778
48 2H5 0.457143 0.875
49 LB2 0.454545 0.848485
50 BGC BMA 0.454545 0.848485
51 BGC GAL 0.454545 0.848485
52 MAL 0.454545 0.848485
53 GLC GAL 0.454545 0.848485
54 M3M 0.454545 0.848485
55 GLA GAL 0.454545 0.848485
56 MAB 0.454545 0.848485
57 GLC BGC 0.454545 0.848485
58 BMA BMA 0.454545 0.848485
59 LBT 0.454545 0.848485
60 MAL MAL 0.454545 0.823529
61 CBK 0.454545 0.848485
62 GLA GLA 0.454545 0.848485
63 MAN GLC 0.454545 0.848485
64 CBI 0.454545 0.848485
65 N9S 0.454545 0.848485
66 GAL GLC 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 B2G 0.454545 0.848485
69 BGC GLC 0.454545 0.848485
70 LAT 0.454545 0.848485
71 GAL BGC 0.454545 0.848485
72 3MG 0.444444 0.875
73 TCB 0.444444 0.8
74 GLC SGC 0.444444 0.8
75 YIO 0.441176 0.870968
76 2GS 0.432432 0.875
77 BGC BGC 0.431818 0.848485
78 2M4 0.431818 0.848485
79 MAN MAN 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 CT3 0.416667 0.848485
84 GLC BGC GLC 0.416667 0.848485
85 MLR 0.416667 0.848485
86 GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
87 GLC GLC GLC GLC GLC 0.416667 0.848485
88 GAL FUC 0.416667 0.848485
89 BMA BMA BMA 0.416667 0.848485
90 CTR 0.416667 0.848485
91 BGC GLC GLC 0.416667 0.848485
92 BGC GLC GLC GLC GLC 0.416667 0.848485
93 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
94 GLC GAL GAL 0.416667 0.848485
95 B4G 0.416667 0.848485
96 CEX 0.416667 0.848485
97 MAN BMA BMA BMA BMA 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
100 CTT 0.416667 0.848485
101 GLC GLC BGC 0.416667 0.848485
102 DXI 0.416667 0.848485
103 GLC GLC BGC GLC GLC GLC GLC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
107 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
108 MTT 0.416667 0.848485
109 BMA MAN BMA 0.416667 0.848485
110 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
111 CE5 0.416667 0.848485
112 GAL GAL GAL 0.416667 0.848485
113 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
114 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
115 GLA GAL GLC 0.416667 0.848485
116 CE6 0.416667 0.848485
117 GLC BGC BGC BGC BGC 0.416667 0.848485
118 GLC BGC BGC 0.416667 0.848485
119 MAN BMA BMA 0.416667 0.848485
120 MT7 0.416667 0.848485
121 GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
122 CE8 0.416667 0.848485
123 CEY 0.416667 0.848485
124 BGC BGC BGC 0.408163 0.848485
125 BGC BGC BGC BGC BGC 0.408163 0.848485
126 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
127 SGC SGC BGC 0.408163 0.8
128 GLC BGC BGC BGC 0.408163 0.848485
129 BGC BGC BGC ASO BGC BGC ASO 0.408163 0.848485
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 TRE 0.405405 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 BM3 0.404762 0.7
135 NDG 0.404762 0.7
136 NAG 0.404762 0.7
137 HSQ 0.404762 0.7
138 A2G 0.404762 0.7
139 NGA 0.404762 0.7
140 FUB AHR AHR 0.4 0.764706
141 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 NAG NDG BMA 0.679487 0.903846
3 NAG NAG BMA 0.679487 0.903846
4 MAN NAG GAL 0.657895 0.957447
5 GAL NAG MAN 0.657895 0.957447
6 NAG GAL GAL NAG GAL 0.65 0.9
7 MAN MAN NAG 0.632911 1
8 NAG GAL GAL NAG 0.62963 0.9
9 GAL NAG GAL NAG GAL NAG 0.62963 0.882353
10 NAG NAG BMA MAN 0.627907 0.903846
11 GLC GAL NAG GAL 0.621951 0.957447
12 NLC 0.575342 0.957447
13 NDG GAL 0.575342 0.957447
14 GAL NDG 0.575342 0.957447
15 NAG MAN GAL MAN MAN NAG GAL 0.55914 0.9
16 FUC BGC GAL NAG GAL 0.55914 0.9375
17 8VZ 0.554054 0.882353
18 NAG NAG BMA BMA 0.545455 0.87037
19 NAG NAG NAG NAG NAG 0.544304 0.882353
20 NDG NAG NAG 0.544304 0.882353
21 NDG NAG NAG NDG 0.544304 0.882353
22 NDG NAG NAG NAG 0.544304 0.882353
23 CTO 0.544304 0.882353
24 NAG NAG NAG NDG 0.544304 0.882353
25 NDG NAG NAG NDG NAG 0.544304 0.882353
26 NAG NAG NAG NAG NDG 0.544304 0.882353
27 NAG NAG NAG 0.544304 0.882353
28 NAG NAG NDG 0.544304 0.882353
29 NAG NAG NAG NAG NAG NAG NAG NAG 0.544304 0.882353
30 NAG NAG NAG NAG 0.544304 0.882353
31 NAG NAG NAG NAG NDG NAG 0.544304 0.882353
32 NAG NAG NAG NAG NAG NAG 0.544304 0.882353
33 MAN MAN NAG MAN NAG 0.542553 0.9
34 NAG NAG BMA MAN MAN 0.542553 0.9
35 NAG BMA 0.532468 0.938776
36 MAN BMA NAG 0.530864 0.957447
37 NAG GAL GAL 0.530864 0.957447
38 GLA GAL NAG 0.530864 0.957447
39 FUC NAG GLA GAL 0.527473 0.958333
40 NAG MAN GAL BMA NAG MAN NAG GAL 0.51 0.882353
41 MAN BMA NAG NAG MAN NAG GAL GAL 0.51 0.882353
42 NAG MAN GAL BMA NDG MAN NAG GAL 0.51 0.882353
43 NAG MAN MAN MAN NAG GAL NAG GAL 0.51 0.882353
44 NGA GAL BGC 0.506024 0.957447
45 NAG NAG NAG NAG NAG NAG NAG 0.505495 0.87037
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 NOJ NAG NAG 0.494382 0.87037
50 NOJ NAG NAG NAG 0.494382 0.854545
51 TCG 0.494253 0.75
52 CTO TMX 0.494253 0.75
53 CBS 0.493671 0.9
54 NAG GDL 0.493671 0.9
55 CBS CBS 0.493671 0.9
56 NAG NDG 0.493671 0.9
57 GAL A2G 0.493506 0.957447
58 A2G GAL 0.493506 0.957447
59 GAL NGA 0.493506 0.957447
60 NGA GLA GAL BGC 0.488889 0.957447
61 NAG MAN BMA NDG MAN NAG GAL 0.485714 0.882353
62 NAG GAL BGC 0.482759 0.957447
63 BMA MAN 0.479452 0.723404
64 GAL BGC NAG GAL 0.477273 0.957447
65 GAL MGC 0.474359 0.918367
66 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.472222 0.9
67 GAL NAG GAL BGC 0.47191 0.957447
68 LAT NAG GAL 0.47191 0.957447
69 BGC GAL NAG GAL 0.47191 0.957447
70 NAG NAG 0.46988 0.884615
71 MBG A2G 0.469136 0.918367
72 A2G MBG 0.469136 0.918367
73 GAL NGA GLA BGC GAL 0.467391 0.957447
74 GAL NAG 0.4625 0.957447
75 NAG GAL 0.4625 0.957447
76 NGA GAL 0.4625 0.957447
77 G2F BGC BGC BGC BGC BGC 0.45679 0.666667
78 GAL NGA A2G 0.452381 0.882353
79 GAL NAG GAL FUC 0.451613 0.9375
80 GLA NAG GAL FUC 0.451613 0.9375
81 SIA GAL NAG GAL 0.451327 0.886792
82 GAL NAG SIA GAL 0.451327 0.886792
83 DLD 0.450549 0.75
84 NAG BMA MAN MAN MAN MAN 0.447917 0.957447
85 6Y2 0.446809 0.681818
86 NAG NAG NGT 0.446809 0.737705
87 NAG NAG BMA MAN MAN NAG NAG 0.445455 0.886792
88 G6S NAG 0.443182 0.737705
89 NAG NGA 0.439024 0.9
90 NAG A2G 0.439024 0.9
91 3QL 0.436782 0.833333
92 NAG BMA NAG MAN MAN NAG NAG 0.433962 0.882353
93 SIA GAL NAG GAL BGC 0.433333 0.886792
94 SIA GAL NAG GAL GLC 0.433333 0.886792
95 BGC GAL NAG SIA GAL 0.433333 0.886792
96 NAG AMU NAG AMV 0.43299 0.849057
97 MAN NAG 0.432099 0.957447
98 GAL NDG FUC 0.431818 0.9375
99 FUC NDG GAL 0.431818 0.9375
100 FUC NAG GAL 0.431818 0.9375
101 GAL NAG FUC 0.431818 0.9375
102 BGC BGC GLC 0.43038 0.702128
103 GLC GLC XYP 0.428571 0.702128
104 GAL NOK 0.428571 0.851852
105 NOK GAL 0.428571 0.851852
106 M5G 0.427273 0.9
107 NAG FUC 0.426829 0.895833
108 DR5 0.426667 0.708333
109 MMA MAN 0.426667 0.708333
110 NAG GCU NAG GCD 0.425926 0.836364
111 LAT GLA 0.424658 0.702128
112 8VW 0.424242 0.818182
113 A2G GAL NAG FUC 0.424242 0.882353
114 GAL LOG 0.423529 0.775862
115 LOG GAL 0.423529 0.775862
116 FUC GAL A2G 0.422222 0.9375
117 NGA GAL FUC 0.422222 0.9375
118 A2G GAL FUC 0.422222 0.9375
119 A2G GLA FUC 0.422222 0.9375
120 FUC GLA A2G 0.422222 0.9375
121 FUC GL0 A2G 0.422222 0.9375
122 NDG BDP BDP NPO NDG 0.422018 0.681818
123 NAG MBG 0.421687 0.918367
124 AO3 0.42 0.671642
125 BMA BMA 0.418919 0.702128
126 BMA GAL 0.418919 0.702128
127 LAT 0.418919 0.702128
128 N9S 0.418919 0.702128
129 CBK 0.418919 0.702128
130 GLA GLA 0.418919 0.702128
131 BGC BMA 0.418919 0.702128
132 BGC GAL 0.418919 0.702128
133 LBT 0.418919 0.702128
134 GLC GAL 0.418919 0.702128
135 GAL GLC 0.418919 0.702128
136 GLC BGC 0.418919 0.702128
137 B2G 0.418919 0.702128
138 GAL BGC 0.418919 0.702128
139 GLA GAL 0.418919 0.702128
140 CBI 0.418919 0.702128
141 MAL 0.418919 0.702128
142 MAB 0.418919 0.702128
143 MAL MAL 0.418919 0.6875
144 BGC GLC 0.418919 0.702128
145 FUC BGC GAL NAG 0.418367 0.9375
146 UMG 0.417476 0.775862
147 GAL TNR 0.41573 0.882353
148 A2G SER GAL 0.41573 0.882353
149 NGA SER GAL 0.41573 0.882353
150 GAL SER A2G 0.41573 0.882353
151 MAG FUC GAL 0.41573 0.9
152 BGC BGC BGC GLC 0.415584 0.702128
153 GLC GLC GLC GLC GLC 0.415584 0.702128
154 BMA BMA BMA 0.415584 0.702128
155 CEX 0.415584 0.702128
156 MLR 0.415584 0.702128
157 BGC GLC GLC GLC 0.415584 0.702128
158 CTT 0.415584 0.702128
159 BGC GLC GLC GLC GLC 0.415584 0.702128
160 GLC GLC GLC GLC GLC GLC GLC 0.415584 0.702128
161 MAN MAN BMA BMA BMA BMA 0.415584 0.702128
162 GLC GAL GAL 0.415584 0.702128
163 MAN BMA BMA BMA BMA 0.415584 0.702128
164 MAN BMA BMA 0.415584 0.702128
165 GLC BGC BGC BGC BGC BGC 0.415584 0.702128
166 B4G 0.415584 0.702128
167 GLC GLC BGC GLC GLC GLC GLC 0.415584 0.702128
168 CE8 0.415584 0.702128
169 DXI 0.415584 0.702128
170 GLC BGC GLC 0.415584 0.702128
171 CTR 0.415584 0.702128
172 CT3 0.415584 0.702128
173 BGC GLC GLC 0.415584 0.702128
174 BGC GLC GLC GLC GLC GLC GLC 0.415584 0.702128
175 MTT 0.415584 0.702128
176 BMA MAN BMA 0.415584 0.702128
177 BGC BGC BGC BGC BGC BGC 0.415584 0.702128
178 MT7 0.415584 0.702128
179 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.415584 0.702128
180 GLC GLC GLC GLC GLC GLC GLC GLC 0.415584 0.702128
181 BMA BMA BMA BMA BMA BMA 0.415584 0.702128
182 GLC BGC BGC 0.415584 0.702128
183 CE6 0.415584 0.702128
184 CEY 0.415584 0.702128
185 GLC GLC BGC 0.415584 0.702128
186 BMA BMA BMA BMA BMA 0.415584 0.702128
187 CE5 0.415584 0.702128
188 GAL GAL GAL 0.415584 0.702128
189 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.415584 0.702128
190 GLA GAL GLC 0.415584 0.702128
191 GLC BGC BGC BGC BGC 0.415584 0.702128
192 NPO A2G GAL 0.414894 0.692308
193 GAL A2G NPO 0.414894 0.692308
194 KHO 0.413333 0.673469
195 GAL A2G MBN 0.413043 0.9
196 NDG NAG 0.411765 0.882353
197 FUL GAL NAG 0.411111 0.9375
198 FUC GAL NDG 0.411111 0.9375
199 DR2 0.411111 0.9375
200 NDG GAL FUC 0.411111 0.9375
201 FUC GAL NAG 0.411111 0.9375
202 UNU GAL NAG 0.410526 0.882353
203 GLA EGA 0.410256 0.708333
204 A2G GAL BGC FUC 0.41 0.9375
205 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.409524 0.957447
206 AH0 NAG 0.408602 0.803571
207 NAA NAA AMI 0.407767 0.642857
208 FUC GAL NAG A2G 0.405941 0.87037
209 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.40367 0.959184
210 DOM 0.402597 0.708333
211 GAL A2G THR 0.402174 0.865385
212 BGC BGC G2F SHG 0.402174 0.653846
213 SN5 SN5 0.4 0.773585
214 M3M 0.4 0.702128
215 GCS GCS NAG 0.4 0.938776
216 BGC FUC GAL FUC A2G 0.4 0.918367
217 NAG NGO 0.4 0.833333
218 GLC FUC GAL FUC A2G 0.4 0.918367
219 NBG BGC BGC XYS BGC XYS XYS 0.4 0.958333
220 2F8 0.4 0.857143
221 MAG 0.4 0.857143
222 MAN GLC 0.4 0.702128
223 LB2 0.4 0.702128
Ligand no: 3; Ligand: NAG GAL; Similar ligands found: 173
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NAG 1 1
2 NGA GAL 1 1
3 NAG GAL 1 1
4 NAG NGA 0.693548 0.9375
5 NAG MBG 0.693548 0.957447
6 NAG A2G 0.693548 0.9375
7 MAN NAG 0.66129 1
8 NAG GAL BGC 0.657143 1
9 NAG GAL GAL NAG GAL 0.652778 0.9375
10 CBS 0.640625 0.9375
11 CBS CBS 0.640625 0.9375
12 NAG NDG 0.640625 0.9375
13 NAG GDL 0.640625 0.9375
14 NGA GLA GAL BGC 0.635135 1
15 NAG GAL NAG 0.633803 0.9375
16 NAG MAN MAN MAN NAG 0.631579 0.9375
17 NGA GAL BGC 0.623188 1
18 FUC BGC GAL NAG 0.615385 0.978261
19 MBG A2G 0.606061 0.957447
20 A2G MBG 0.606061 0.957447
21 NAG NAG NAG NAG 0.602941 0.918367
22 NAG NAG NDG 0.602941 0.918367
23 NAG NAG 0.602941 0.846154
24 NAG NAG NAG NAG NDG NAG 0.602941 0.918367
25 NAG NAG NAG NAG NAG NAG 0.602941 0.918367
26 NAG NAG NAG NAG NDG 0.602941 0.918367
27 NDG NAG NAG NAG 0.602941 0.918367
28 NDG NAG NAG NDG NAG 0.602941 0.918367
29 NAG NAG NAG NDG 0.602941 0.918367
30 NAG NAG NAG NAG NAG NAG NAG NAG 0.602941 0.918367
31 NDG NAG NAG 0.602941 0.918367
32 NDG NAG NAG NDG 0.602941 0.918367
33 CTO 0.602941 0.918367
34 NAG NAG NAG NAG NAG 0.602941 0.918367
35 NAG NAG NAG 0.602941 0.918367
36 FUC GLA A2G 0.597222 0.978261
37 A2G GLA FUC 0.597222 0.978261
38 FUC GAL A2G 0.597222 0.978261
39 A2G GAL FUC 0.597222 0.978261
40 NGA GAL FUC 0.597222 0.978261
41 FUC GL0 A2G 0.597222 0.978261
42 NDG NAG 0.597015 0.918367
43 NAG MAN MMA 0.583333 0.957447
44 3QL 0.577465 0.865385
45 MAN MAN NAG 0.567568 0.957447
46 GAL NAG GAL FUC 0.564103 0.978261
47 GLA NAG GAL FUC 0.564103 0.978261
48 NAG MAN BMA 0.56 1
49 NAG MAN MAN 0.56 1
50 LB2 0.559322 0.733333
51 MAG 0.559322 0.893617
52 2F8 0.559322 0.893617
53 M3M 0.559322 0.733333
54 MAN GLC 0.559322 0.733333
55 BGC FUC GAL FUC A2G 0.548781 0.957447
56 GLC FUC GAL FUC A2G 0.548781 0.957447
57 FUC GAL NAG GAL FUC 0.536585 0.957447
58 AH0 NAG 0.532468 0.833333
59 NAG AMU 0.532468 0.9
60 NAG MUB 0.532468 0.9
61 NAG NGO 0.527027 0.865385
62 GN1 0.52381 0.75
63 NG1 0.52381 0.75
64 GLC GAL NAG GAL 0.518987 1
65 BGC BGC BGC GLC BGC BGC 0.515625 0.733333
66 BGC BGC BGC ASO BGC BGC ASO 0.515625 0.733333
67 BGC BGC BGC 0.515625 0.733333
68 GLC BGC BGC BGC BGC BGC BGC 0.515625 0.733333
69 BGC BGC BGC BGC BGC 0.515625 0.733333
70 GLC BGC BGC BGC 0.515625 0.733333
71 NAG NAG NAG NAG NAG NAG NAG 0.512195 0.833333
72 NAG BDP NAG BDP NAG BDP NAG 0.511905 0.9
73 NAG GCU NAG GCU NAG GCU 5AX 0.511905 0.9
74 3YW 0.507463 0.913043
75 MA8 0.507042 0.843137
76 NAG NM9 0.506494 0.882353
77 NAG GAL GAL NAG 0.506329 0.9375
78 GAL NAG GAL NAG GAL NAG 0.506329 0.918367
79 A2G GAL BGC FUC 0.505882 0.978261
80 NAG GAL 2NA 0.505495 0.882353
81 GAL NGA 0.5 1
82 A2G GAL 0.5 1
83 NOJ NAG NAG 0.5 0.833333
84 NOJ NAG NAG NAG 0.5 0.818182
85 NGT NAG 0.5 0.775862
86 GAL A2G 0.5 1
87 GAL NAG GAL BGC 0.493671 1
88 BGC GAL NAG GAL 0.493671 1
89 LAT NAG GAL 0.493671 1
90 GAL NGA A2G 0.493151 0.918367
91 BGC BGC GLC 0.492537 0.733333
92 A2G GAL NAG FUC 0.488372 0.918367
93 GAL NGA GLA BGC GAL 0.487805 1
94 DLD 0.4875 0.775862
95 TNR 0.485714 0.86
96 BMA MAN MAN 0.485294 0.733333
97 GLC GAL NAG GAL FUC A2G 0.484211 0.918367
98 A2G GAL NAG FUC GAL GLC 0.484211 0.918367
99 FUC BGC GAL NAG GAL 0.483146 0.978261
100 NAG MAN GAL MAN MAN NAG GAL 0.483146 0.9375
101 NAG AH0 0.481928 0.833333
102 LEC NGA 0.481928 0.703125
103 FUC GAL NAG A2G FUC 0.477273 0.918367
104 NAG GAL FUC FUC A2G 0.477273 0.918367
105 HSQ 0.474576 0.888889
106 NAG 0.474576 0.888889
107 NDG 0.474576 0.888889
108 A2G 0.474576 0.888889
109 BM3 0.474576 0.888889
110 NGA 0.474576 0.888889
111 SN5 SN5 0.472222 0.803922
112 GAL NAG MAN 0.467532 1
113 MAN NAG GAL 0.467532 1
114 P3M 0.465753 0.6
115 GYU 0.464789 0.767857
116 NAG NAG NGT 0.464286 0.762712
117 6Y2 0.464286 0.703125
118 GAL NAG GAL 0.4625 0.957447
119 NAG GAL GAL 0.460526 1
120 GLA GAL NAG 0.460526 1
121 MAN BMA NAG 0.460526 1
122 SIA GAL NGA 0.458333 0.865385
123 NDG GAL 0.457143 1
124 NLC 0.457143 1
125 GAL NDG 0.457143 1
126 WZ5 0.455556 0.957447
127 BGA 0.449438 0.818182
128 NAG AMU NAG AMV 0.448276 0.882353
129 MMA MAN NAG MAN NAG NAG 0.448276 0.9
130 NAG BMA NAG MAN MAN NAG NAG 0.447917 0.918367
131 CTO TMX 0.444444 0.775862
132 TCG 0.444444 0.775862
133 NAG NAG BMA MAN 0.443182 0.865385
134 3PV 0.443182 0.9
135 NAG NDG BMA 0.439024 0.865385
136 NAG NAG BMA 0.439024 0.865385
137 GAL NAG SIA GAL 0.438095 0.849057
138 SIA GAL NAG GAL 0.438095 0.849057
139 GAL MGC 0.43662 0.957447
140 AO3 0.433333 0.692308
141 NAG MAN BMA NDG MAN NAG GAL 0.43 0.918367
142 CGC 0.428571 0.733333
143 6ZC 0.428571 0.68254
144 LEC 0.428571 0.68254
145 SIA NAG GAL GAL 0.427184 0.849057
146 M5G 0.425743 0.9375
147 57S 0.425 0.741379
148 FUC NAG 0.424658 0.956522
149 FUC GAL NAG GAL BGC 0.423913 0.978261
150 GUM 0.423913 0.803571
151 NAG GAL FUC 0.419753 0.978261
152 DR3 0.419753 0.978261
153 NAA NAA AMI 0.419355 0.661765
154 NAG BMA 0.418919 0.897959
155 NAG NAG BMA MAN NAG 0.418367 0.849057
156 GYT 0.417722 0.762712
157 1GN ACY GAL ACY 1GN BGC GAL BGC 0.417582 0.9375
158 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.417582 0.9375
159 NAG NAG BMA MAN MAN NAG NAG 0.417476 0.849057
160 8VZ 0.416667 0.918367
161 SNG 0.415385 0.816327
162 UMG 0.414894 0.803571
163 AMU 0.414286 0.87234
164 NAG MU2 0.41 0.818182
165 ALA NAG AH0 DAL 0.408163 0.818182
166 NAG GDL PHJ 0.40625 0.737705
167 MAN MAN NAG MAN NAG 0.404255 0.9375
168 NAG NAG BMA MAN MAN 0.404255 0.9375
169 NAG BDP 0.402597 0.916667
170 GLA GAL NAG FUC GAL GLC 0.402062 0.978261
171 NAG AMU ALA DGL 0.401961 0.833333
172 GC4 NAG 0.4 0.916667
173 GLC GLC GLC GLC 0.4 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 1jqy.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3S43 478 0.01857 0.42059 None
2 3T3C 017 0.01772 0.42039 None
3 1ZC9 PMP 0.01297 0.41514 None
4 3JUK UPG 0.02622 0.41005 1.94175
5 1FMB HYB 0.01249 0.40781 3.8835
6 3UH0 TSB 0.01722 0.41544 3.91304
7 3MF2 AMP 0.02553 0.40498 4.85437
8 5VC5 96M 0.0161 0.42127 5.82524
9 2PQB GG9 0.02663 0.40403 5.82524
10 5GZ9 ANP 0.02784 0.40302 7.76699
11 1W78 ADP 0.02611 0.40448 13.5922
12 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 0.02055 0.40491 15.534
13 2PA4 UPG 0.04305 0.40218 15.534
14 5G3N X28 0.02689 0.40224 16.5049
15 4UP3 FAD 0.04923 0.40885 20.3883
16 3RYC GDP 0.009939 0.42941 22.3301
Pocket No.: 2; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found: 7
This union binding pocket(no: 6) in the query (biounit: 1jqy.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1U9L ASN ARG PRO ILE LEU SER LEU 0.006212 0.42453 None
2 3MJY IJZ 0.02842 0.41014 5.82524
3 3MJY FMN 0.02842 0.41014 5.82524
4 4HKP TKW 0.01997 0.40628 7.76699
5 5DDW 5B6 0.02225 0.40232 7.76699
6 4ADC PLP 0.01661 0.41188 13.5922
7 3RYC GTP 0.02334 0.41352 22.3301
Pocket No.: 7; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found: 8
This union binding pocket(no: 12) in the query (biounit: 1jqy.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2DSA GSH 0.01423 0.41016 4.85437
2 4C2V YJA 0.02089 0.40716 4.85437
3 2DSA HPX 0.0172 0.4047 4.85437
4 5GVL GI8 0.04089 0.40167 5.82524
5 5GVL PLG 0.04089 0.40167 5.82524
6 2Z6J FMN 0.02636 0.40092 5.82524
7 5OO5 UUA 0.003705 0.42393 9.70874
8 1D4D FAD 0.04775 0.40153 9.70874
Pocket No.: 13; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 1JQY; Ligand: A32; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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