Receptor
PDB id Resolution Class Description Source Keywords
1QNU 2.23 Å NON-ENZYME: TOXIN_VIRAL SHIGA-LIKE TOXIN I B SUBUNIT COMPLEXED WITH THE BRIDGED-STARFISH INHIBITOR PHAGE H30 TOXIN SUBNANOMOLAR INHIBITOR MULTIVALENT PROTEIN- CARBOHYDRATE RECOGNITION OB-FOLD
Ref.: SHIGA-LIKE TOXINS NEUTRALIZED BY TAILORED MULTIVALENT CARBOHYDRATE LIGANDS NATURE V. 403 669 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAL GAL GLC EMB MEC A:190;
B:290;
C:390;
D:490;
E:590;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
submit data
706.648 n/a O(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1C4Q 1.52 Å NON-ENZYME: TOXIN_VIRAL MUTATED SHIGA-LIKE TOXIN B SUBUNIT (F30A/W34A) COMPLEXED WITH RECEPTOR GB3 ANALOGUE ESCHERICHIA COLI TOXIN RECEPTOR BINDING PROTEIN-CARBOHYDRATE RECOGNITION OB-FOLD
Ref.: IDENTIFICATION OF THE PRIMARY RECEPTOR BINDING SITE OF SHIGA-LIKE TOXIN B SUBUNITS: STRUCTURES OF MUTATED SHIGA-LIKE TOXIN I B-PENTAMER WITH AND WITHOUT BOUND CARBOHYDRATE TO BE PUBLISHED
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 1QNU - GAL GAL GLC EMB MEC n/a n/a
2 1CQF - GLA GAL BGC n/a n/a
3 1D1I - GLA GAL BGC n/a n/a
4 1D1K - GLA GAL GLC n/a n/a
5 1C4Q - GLA GAL BGC n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 42 families.
1 2BOS - GLA GAL GLC n/a n/a
2 1QNU - GAL GAL GLC EMB MEC n/a n/a
3 1CQF - GLA GAL BGC n/a n/a
4 1D1I - GLA GAL BGC n/a n/a
5 1D1K - GLA GAL GLC n/a n/a
6 1C4Q - GLA GAL BGC n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 2BOS - GLA GAL GLC n/a n/a
2 1QNU - GAL GAL GLC EMB MEC n/a n/a
3 1CQF - GLA GAL BGC n/a n/a
4 1D1I - GLA GAL BGC n/a n/a
5 1D1K - GLA GAL GLC n/a n/a
6 1C4Q - GLA GAL BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL GAL GLC EMB MEC; Similar ligands found: 111
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL GAL GLC EMB MEC 1 1
2 CE8 0.512195 0.622642
3 GLC GLC BGC GLC GLC GLC GLC 0.512195 0.622642
4 MT7 0.512195 0.622642
5 GLC BGC BGC BGC BGC 0.512195 0.622642
6 CE5 0.512195 0.622642
7 CTR 0.512195 0.622642
8 CTT 0.512195 0.622642
9 BGC GLC GLC 0.512195 0.622642
10 DXI 0.512195 0.622642
11 CT3 0.512195 0.622642
12 GLC GLC GLC GLC GLC GLC GLC GLC 0.512195 0.622642
13 MLR 0.512195 0.622642
14 MAN BMA BMA 0.512195 0.622642
15 GLC GLC GLC GLC GLC 0.512195 0.622642
16 BGC GLC GLC GLC 0.512195 0.622642
17 BMA BMA BMA 0.512195 0.622642
18 CEY 0.512195 0.622642
19 GLC BGC BGC 0.512195 0.622642
20 GLC BGC GLC 0.512195 0.622642
21 BGC BGC BGC GLC 0.512195 0.622642
22 BMA BMA BMA BMA BMA BMA 0.512195 0.622642
23 GLC BGC BGC BGC BGC BGC 0.512195 0.622642
24 GLC GAL GAL 0.512195 0.622642
25 BGC GLC GLC GLC GLC GLC GLC 0.512195 0.622642
26 MAN MAN BMA BMA BMA BMA 0.512195 0.622642
27 B4G 0.512195 0.622642
28 GAL GAL GAL 0.512195 0.622642
29 GLC GLC GLC GLC GLC GLC GLC 0.512195 0.622642
30 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.512195 0.622642
31 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.512195 0.622642
32 BGC GLC GLC GLC GLC 0.512195 0.622642
33 CEX 0.512195 0.622642
34 BMA MAN BMA 0.512195 0.622642
35 BMA BMA BMA BMA BMA 0.512195 0.622642
36 MAN BMA BMA BMA BMA 0.512195 0.622642
37 GLC GLC BGC 0.512195 0.622642
38 GLA GAL GLC 0.512195 0.622642
39 CE6 0.512195 0.622642
40 BGC BGC BGC BGC BGC BGC 0.512195 0.622642
41 MTT 0.512195 0.622642
42 MAB 0.5 0.622642
43 GLA GAL 0.5 0.622642
44 BMA BMA 0.5 0.622642
45 LAT 0.5 0.622642
46 GLA GLA 0.5 0.622642
47 GLC GAL 0.5 0.622642
48 BGC GAL 0.5 0.622642
49 LBT 0.5 0.622642
50 CBI 0.5 0.622642
51 BGC GLC 0.5 0.622642
52 GAL GLC 0.5 0.622642
53 N9S 0.5 0.622642
54 B2G 0.5 0.622642
55 MAL MAL 0.5 0.611111
56 GLC BGC 0.5 0.622642
57 BMA GAL 0.5 0.622642
58 GAL BGC 0.5 0.622642
59 MAL 0.5 0.622642
60 CBK 0.5 0.622642
61 BGC BMA 0.5 0.622642
62 MAN BMA BMA BMA BMA BMA 0.488372 0.611111
63 BMA BMA BMA BMA BMA BMA MAN 0.488372 0.611111
64 GAL NGA GLA BGC GAL 0.485149 0.75
65 GLC GAL NAG GAL 0.48 0.75
66 BGC BGC BGC BGC BGC BGC BGC BGC 0.477778 0.622642
67 BGC BGC BGC BGC 0.477778 0.622642
68 BGC GAL NAG GAL 0.474747 0.75
69 LAT NAG GAL 0.474747 0.75
70 GAL NAG GAL BGC 0.474747 0.75
71 GLA GAL BGC 0.465909 0.622642
72 GLA GAL GAL 0.465909 0.622642
73 ABD 0.460784 0.732143
74 NGA GAL BGC 0.458333 0.75
75 BMA BMA GLA BMA BMA 0.452632 0.622642
76 NGA GLA GAL BGC 0.446602 0.75
77 GLA GAL BGC 5VQ 0.444444 0.666667
78 GLC GLC GLC BGC 0.442105 0.622642
79 GLA EGA 0.436782 0.660377
80 BGC GLA GAL FUC 0.43 0.641509
81 GAL NDG 0.428571 0.75
82 NDG GAL 0.428571 0.75
83 NLC 0.428571 0.75
84 NAG GAL BGC 0.425743 0.75
85 GLC GAL FUC 0.421053 0.641509
86 FUC GAL GLC 0.421053 0.641509
87 BGC GAL FUC 0.421053 0.641509
88 FUC LAT 0.421053 0.641509
89 LAT FUC 0.421053 0.641509
90 LAT GLA 0.416667 0.622642
91 GLA GAL GLC NBU 0.414894 0.672727
92 GLA GAL NAG FUC GAL GLC 0.413793 0.736842
93 AAO 0.412281 0.661017
94 ARE 0.412281 0.661017
95 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.409524 0.660377
96 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.409524 0.660377
97 BGC BGC BGC XYS BGC BGC 0.409524 0.660377
98 GAL BGC NAG GAL 0.407767 0.75
99 FUC GAL NAG GAL BGC 0.40708 0.736842
100 BGC BGC GLC 0.406593 0.622642
101 GLC GLC GLC GLC GLC GLC 0.40625 0.622642
102 GLA GAL NAG 0.40404 0.75
103 MAN BMA NAG 0.40404 0.75
104 NAG GAL GAL 0.40404 0.75
105 DR5 0.402299 0.62963
106 MMA MAN 0.402299 0.62963
107 GLC GLC DAF BGC 0.4 0.633333
108 GLC GLC ACI G6D GLC GLC 0.4 0.633333
109 GLC GLC AGL HMC GLC 0.4 0.633333
110 MAL EDO 0.4 0.660377
111 ACR GLC GLC GLC 0.4 0.633333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1C4Q; Ligand: GLA GAL BGC; Similar sites found: 1
This union binding pocket(no: 1) in the query (biounit: 1c4q.bio1) has 80 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2P69 PLP 0.002555 0.51161 2.89855
Pocket No.: 2; Query (leader) PDB : 1C4Q; Ligand: GLA GAL BGC; Similar sites found: 21
This union binding pocket(no: 2) in the query (biounit: 1c4q.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Q19 APC 0.003118 0.43546 None
2 5AHW CMP 0.004989 0.42002 None
3 4TM3 FAD 0.0498 0.41482 None
4 3HVJ 705 0.02154 0.41207 None
5 3O7B SAH 0.008129 0.41202 None
6 3AIH BMA MAN MAN 0.01622 0.40773 None
7 3CBG SAH 0.01012 0.40561 None
8 4UZI IMD 0.02804 0.40467 None
9 1K97 CIR 0.03298 0.40464 None
10 1K97 ASP 0.03298 0.40464 None
11 2IV2 MGD 0.02869 0.40676 4.34783
12 5EYP GTP 0.02001 0.40428 7.24638
13 1RSG FAD 0.03062 0.41078 8.69565
14 3C3Y SAH 0.005404 0.42228 14.4928
15 3GD4 FAD 0.03049 0.42113 14.4928
16 3GD4 NAD 0.0426 0.42113 14.4928
17 1JGT APC 0.02001 0.40928 14.4928
18 4XFR CIT 0.01166 0.40489 14.4928
19 1JGT CMA 0.02812 0.40073 14.4928
20 4LNU GTP 0.02255 0.40173 24.6377
21 4CMF PXG 0.01919 0.40092 37.6812
Pocket No.: 3; Query (leader) PDB : 1C4Q; Ligand: GLA GAL BGC; 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: 1c4q.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1C4Q; Ligand: GLA GAL BGC; Similar sites found: 6
This union binding pocket(no: 4) in the query (biounit: 1c4q.bio1) has 73 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TS1 TYR 0.04615 0.4308 None
2 1Y42 TYR 0.04735 0.43014 None
3 5F6U 5VK 0.02235 0.44248 7.24638
4 4YVN EBS 0.04497 0.43306 8.69565
5 2YMZ LAT 0.03786 0.40115 8.69565
6 3WV6 GAL BGC 0.03681 0.4171 14.4928
Pocket No.: 5; Query (leader) PDB : 1C4Q; Ligand: GLA GAL BGC; 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: 1c4q.bio1) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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