Receptor
PDB id Resolution Class Description Source Keywords
5WHU 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF 3'SL BOUND ARTB SALMONELLA ENTERICA SUBSP. ENTERICA SETYPHIMURIUM STR. DT104 BACTERIAL TOXIN GLYCAN TOXIN
Ref.: EVOLUTION OF HOST ADAPTATION IN THE SALMONELLA TYPH TOXIN. NAT MICROBIOL V. 2 1592 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:205;
F:205;
B:205;
J:207;
A:208;
G:206;
D:205;
I:207;
A:206;
G:205;
F:207;
I:208;
H:211;
E:208;
J:208;
B:204;
H:210;
F:206;
B:203;
I:210;
C:205;
I:209;
A:207;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
PEG G:203;
A:204;
H:207;
B:202;
H:209;
F:202;
E:207;
J:206;
F:203;
H:208;
G:204;
F:204;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
SIA A:203;
Valid;
none;
submit data
309.27 C11 H19 N O9 CC(=O...
TRS H:212;
D:206;
Invalid;
Invalid;
none;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
SIA GAL GLC D:202;
J:202;
I:203;
E:203;
C:202;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
submit data
632.545 n/a O=C(N...
SIA GAL A:201;
I:201;
E:201;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
454.405 n/a O=C(N...
SIA GLC GAL H:202;
Valid;
none;
submit data n/a n/a n/a n/a
CA I:206;
F:201;
G:202;
H:206;
H:205;
E:206;
J:205;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
MES J:201;
H:201;
D:201;
B:201;
C:201;
G:201;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WHU 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF 3'SL BOUND ARTB SALMONELLA ENTERICA SUBSP. ENTERICA SETYPHIMURIUM STR. DT104 BACTERIAL TOXIN GLYCAN TOXIN
Ref.: EVOLUTION OF HOST ADAPTATION IN THE SALMONELLA TYPH TOXIN. NAT MICROBIOL V. 2 1592 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5WHU - SIA C11 H19 N O9 CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5WHU - SIA C11 H19 N O9 CC(=O)N[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5WHU - SIA C11 H19 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA 1 1
2 SLB 1 1
3 18D 0.758621 0.955556
4 42D 0.758621 0.875
5 NGC 0.754386 0.933333
6 NGE 0.754386 0.933333
7 MNA 0.629032 0.895833
8 79J 0.615385 0.934783
9 CNP 0.58209 0.875
10 KDN 0.568965 0.72093
11 KDM 0.568965 0.72093
12 SIA SIA 0.565789 0.826923
13 SLB SIA 0.565789 0.826923
14 SIA SIA SIA SIA SIA SIA SIA 0.558442 0.826923
15 SLB SIA SIA 0.558442 0.826923
16 FSI 0.515152 0.895833
17 6KL 0.5 0.807692
18 SFJ 0.5 0.875
19 MN0 0.485714 0.895833
20 EQP 0.470588 0.788462
21 AXP 0.470588 0.788462
22 GAL SIA 0.463415 0.86
23 SID 0.459459 0.82
24 SIA SIA SIA 0.453488 0.826923
25 MUS 0.449438 0.796296
26 NXD 0.447368 0.792453
27 SIA WIA 0.447059 0.767857
28 SIA 2FG 0.447059 0.796296
29 SLT 0.44086 0.877551
30 KDO 0.435484 0.704545
31 SIA GAL 0.435294 0.86
32 SIA NAG 0.430233 0.781818
33 4U0 0.427083 0.86
34 4U2 0.425532 0.843137
35 BND 0.416667 0.807692
36 SKD 0.414286 0.875
37 SIA SIA GAL 0.410526 0.811321
38 4U1 0.408163 0.826923
39 E3M 0.402778 0.606061
40 SIA GAL GLC 0.402062 0.86
41 BGC SIA GAL 0.402062 0.86
42 GAL BGC SIA 0.402062 0.86
43 BGC GAL SIA 0.402062 0.86
44 SIA GAL BGC 0.402062 0.86
45 GLA GLC SIA 0.402062 0.86
46 4AM 0.4 0.833333
47 DAN 0.4 0.911111
Ligand no: 2; Ligand: SIA GAL GLC; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC SIA GAL 1 1
2 GLA GLC SIA 1 1
3 SIA GAL BGC 1 1
4 SIA GAL GLC 1 1
5 BGC GAL SIA 1 1
6 GAL BGC SIA 1 1
7 SIA SIA GLA BGC 0.861386 0.943396
8 BGC SIA SIA GAL 0.861386 0.943396
9 MN0 GAL GLC 0.852632 0.960784
10 BGC GAL SIA NGA GAL SIA 0.836538 0.961538
11 BGC GAL SIA SIA GAL NGA 0.836538 0.961538
12 NAG SIA GAL 0.831579 0.961538
13 SLT 0.829787 0.98
14 SIA SIA GAL NGA GAL 0.781818 0.943396
15 SIA GAL A2G 0.765306 0.961538
16 NGA GAL SIA 0.765306 0.961538
17 GAL NGA GAL BGC SIA 0.761468 0.961538
18 SIA GAL BGC NGA GAL 0.761468 0.961538
19 GAL NGA SIA GAL BGC 0.761468 0.961538
20 BGC GAL SIA NGA GAL 0.761468 0.961538
21 NAG GAL NGC 0.757282 0.961538
22 SIA GAL NAG 0.752475 0.909091
23 GAL SIA NGA GAL SIA 0.75 0.961538
24 GAL BGC SIA NGA 0.747664 0.961538
25 BGC GAL SIA NGA 0.747664 0.961538
26 SIA GAL BGC NGA 0.747664 0.961538
27 SIA GAL NGS 0.719626 0.757576
28 GAL SIA 0.717391 1
29 SIA GAL NAG GAL 0.698113 0.943396
30 SIA GAL NAG SIA 0.694444 0.943396
31 SIA GAL NDG FUC 0.690909 0.961538
32 FUC NDG GAL SIA 0.690909 0.961538
33 NDG FUC SIA GAL 0.690909 0.961538
34 NAG FUC SIA GAL 0.690909 0.961538
35 SIA GLA NAG FUC 0.690909 0.961538
36 SIA GAL NAG FUC 0.690909 0.961538
37 4U2 0.686275 0.942308
38 SIA GAL NDG SIA 0.678899 0.909091
39 GAL SIA NGA GAL 0.669725 0.961538
40 SIA GAL NGA GAL 0.669725 0.961538
41 SIA SIA GAL NGA GAL SIA 0.666667 0.943396
42 SIA GAL SIA GLC NGA 0.661157 0.943396
43 SIA GAL SIA BGC NGA 0.661157 0.943396
44 SIA GAL MAG FUC 0.660714 0.924528
45 SIA GAL NAG GAL GLC 0.65812 0.943396
46 SIA GAL NAG GAL BGC 0.65812 0.943396
47 BGC GAL NAG SIA GAL 0.65812 0.943396
48 SIA 2FG 0.642857 0.925926
49 SIA GAL NGA 0.635514 0.961538
50 4U0 0.635514 0.960784
51 SIA SIA GAL 0.622642 0.943396
52 SIA GLA NGS FUC 0.619835 0.757576
53 SIA GAL 0.616162 0.960784
54 NGC MBG 0.613861 0.942308
55 GAL NGA GAL SIA 0.610619 0.943396
56 SIA 2FG NAG 0.609091 0.892857
57 NGC GAL NGA POL AZI 0.6 0.78125
58 SIA GAL BGC 16C 0.598485 0.806452
59 NAG GAL SIA 0.585586 0.943396
60 BGC 18C GAL SIA 0.577778 0.806452
61 BGC GAL CEQ SLB NGA GAL SIA SIA 0.569343 0.806452
62 SIA NAG GAL 0.552632 0.909091
63 GAL NAG SIA GAL 0.55 0.943396
64 SIA NAG GAL GAL 0.542373 0.943396
65 4U1 0.530435 0.924528
66 GAL TNR SIA 0.512397 0.909091
67 SIA GAL SIA BGC NGA CEQ 0.496504 0.769231
68 BGC 18C GAL NGA SIA GAL 0.483871 0.806452
69 NAG GAL BGC 0.466019 0.9
70 LAT NAG GAL 0.462264 0.9
71 GLC GAL NAG GAL 0.462264 0.9
72 GAL NAG GAL GLC 0.457143 0.9
73 BGC GAL NAG GAL 0.457143 0.9
74 MNA 0.447917 0.849057
75 NGA GLA GAL BGC 0.444444 0.9
76 SIA SIA 0.440367 0.924528
77 GAL NGA GLA BGC GAL 0.440367 0.9
78 SLB SIA 0.440367 0.924528
79 SIA NAG 0.4375 0.875
80 SIA SIA SIA SIA SIA SIA SIA 0.436364 0.924528
81 SLB SIA SIA 0.436364 0.924528
82 SIA SIA SIA 0.429825 0.924528
83 NGA GAL BGC 0.413462 0.9
84 SIA WIA 0.412281 0.892857
85 FUC GAL NAG GAL BGC 0.40678 0.882353
86 GAL GLC NAG GAL FUC 0.40678 0.882353
87 GLC NAG GAL GAL FUC 0.40678 0.882353
88 GLC GAL NAG GAL FUC FUC 0.404959 0.901961
89 BGC GAL NAG GAL FUC FUC 0.404959 0.901961
90 MUS 0.403361 0.793103
91 GLA GAL GAL 0.402062 0.66
92 SLB 0.402062 0.86
93 SIA 0.402062 0.86
Ligand no: 3; Ligand: SIA GAL; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA GAL 1 1
2 GAL SIA 0.714286 0.960784
3 SIA GAL NAG GAL 0.693878 0.943396
4 SIA 2FG 0.689655 0.890909
5 NAG SIA GAL 0.632653 0.924528
6 GAL NGA GAL SIA 0.631068 0.943396
7 SIA GAL NAG 0.63 0.909091
8 NGA GAL SIA 0.622449 0.924528
9 SIA GAL A2G 0.622449 0.924528
10 BGC SIA GAL 0.616162 0.960784
11 SIA GAL GLC 0.616162 0.960784
12 GAL BGC SIA 0.616162 0.960784
13 BGC GAL SIA 0.616162 0.960784
14 GLA GLC SIA 0.616162 0.960784
15 SIA GAL BGC 0.616162 0.960784
16 SIA 2FG NAG 0.613861 0.859649
17 SIA SIA GAL 0.612245 0.907407
18 SIA GAL NDG SIA 0.59434 0.909091
19 SIA GAL NGA 0.594059 0.924528
20 NGC MBG 0.585106 0.90566
21 NAG GAL NGC 0.575472 0.924528
22 SIA GAL NGS 0.574074 0.731343
23 SIA GAL NGA GAL 0.570093 0.924528
24 GAL SIA NGA GAL 0.570093 0.924528
25 GAL SIA NGA GAL SIA 0.570093 0.924528
26 SIA GAL NAG SIA 0.564815 0.943396
27 SIA GLA NAG FUC 0.54955 0.924528
28 SIA GAL NAG FUC 0.54955 0.924528
29 FUC NDG GAL SIA 0.54955 0.924528
30 NAG FUC SIA GAL 0.54955 0.924528
31 SIA GAL NDG FUC 0.54955 0.924528
32 NDG FUC SIA GAL 0.54955 0.924528
33 BGC SIA SIA GAL 0.539823 0.907407
34 SIA SIA GLA BGC 0.539823 0.907407
35 SIA NAG GAL 0.537736 0.909091
36 SIA GAL MAG FUC 0.535714 0.888889
37 SIA NAG 0.53125 0.909091
38 SIA GAL BGC NGA 0.530973 0.924528
39 GAL BGC SIA NGA 0.530973 0.924528
40 BGC GAL SIA NGA 0.530973 0.924528
41 BGC GAL SIA SIA GAL NGA 0.525862 0.924528
42 BGC GAL SIA NGA GAL SIA 0.525862 0.924528
43 MNA 0.52439 0.849057
44 GAL NGA GAL BGC SIA 0.521368 0.924528
45 SIA GAL BGC NGA GAL 0.521368 0.924528
46 BGC GAL SIA NGA GAL 0.521368 0.924528
47 GAL NGA SIA GAL BGC 0.521368 0.924528
48 4U2 0.519231 0.90566
49 NAG GAL SIA 0.514019 0.943396
50 MN0 GAL GLC 0.514019 0.923077
51 GAL TNR SIA 0.508929 0.909091
52 NGC GAL NGA POL AZI 0.508475 0.753846
53 SIA SIA GAL NGA GAL SIA 0.508333 0.907407
54 SLT 0.504762 0.941176
55 SIA SIA GAL NGA GAL 0.504132 0.907407
56 SIA GLA NGS FUC 0.504132 0.731343
57 SIA SIA 0.489583 0.888889
58 SLB SIA 0.489583 0.888889
59 SIA NAG GAL GAL 0.486726 0.943396
60 SLB SIA SIA 0.484536 0.888889
61 SIA SIA SIA SIA SIA SIA SIA 0.484536 0.888889
62 SIA GAL SIA GLC NGA 0.472441 0.907407
63 SIA GAL SIA BGC NGA 0.472441 0.907407
64 GAL NAG SIA GAL 0.470085 0.943396
65 SIA SIA SIA 0.460784 0.888889
66 4U1 0.459459 0.924528
67 4U0 0.45045 0.960784
68 SIA GAL BGC 16C 0.448529 0.806452
69 BGC 18C GAL SIA 0.442029 0.806452
70 SIA WIA 0.441176 0.892857
71 SIA GAL NAG GAL GLC 0.44 0.943396
72 BGC GAL NAG SIA GAL 0.44 0.943396
73 SIA GAL NAG GAL BGC 0.44 0.943396
74 SLB 0.435294 0.86
75 SIA 0.435294 0.86
76 CNP 0.428571 0.796296
77 BGC GAL CEQ SLB NGA GAL SIA SIA 0.425532 0.777778
78 MN0 0.422222 0.849057
79 SIA GAL SIA BGC NGA CEQ 0.41844 0.769231
80 MUS 0.416667 0.793103
81 NXD 0.410526 0.789474
82 SID 0.404255 0.781818
83 BND 0.401961 0.803571
Ligand no: 4; Ligand: SIA GLC GAL; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WHU; Ligand: SIA; 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: 5whu.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5WHU; Ligand: SIA GAL GLC; 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: 5whu.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5WHU; Ligand: SIA GAL; 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: 5whu.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5WHU; Ligand: SIA GAL GLC; 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: 5whu.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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