Receptor
PDB id Resolution Class Description Source Keywords
5FRE 1.9 Å EC: 7.-.-.- CHARACTERIZATION OF A NOVEL CBM FROM CLOSTRIDIUM PERFRINGENS CLOSTRIDIUM PERFRINGENS HYDROLASE CBM40
Ref.: CHARACTERIZATION OF A HIGH-AFFINITY SIALIC ACID-SPE CBM40 FROM CLOSTRIDIUM PERFRINGENS AND ENGINEERING DIVALENT FORM. BIOCHEM.J. V. 473 2109 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:213;
C:210;
C:211;
A:210;
A:212;
B:210;
A:211;
B:214;
Part of Protein;
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;
none;
submit data
40.078 Ca [Ca+2...
1PG B:1190;
A:1190;
Invalid;
Invalid;
none;
none;
submit data
252.305 C11 H24 O6 COCCO...
ACT B:1191;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
SIA GAL B:201;
A:201;
C:201;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 32 uM
470.404 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FRE 1.9 Å EC: 7.-.-.- CHARACTERIZATION OF A NOVEL CBM FROM CLOSTRIDIUM PERFRINGENS CLOSTRIDIUM PERFRINGENS HYDROLASE CBM40
Ref.: CHARACTERIZATION OF A HIGH-AFFINITY SIALIC ACID-SPE CBM40 FROM CLOSTRIDIUM PERFRINGENS AND ENGINEERING DIVALENT FORM. BIOCHEM.J. V. 473 2109 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 families.
1 5FRE Kd = 32 uM SIA GAL n/a n/a
2 5FRA Kd = 68 uM SIA GAL n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 5FRE Kd = 32 uM SIA GAL n/a n/a
2 5FRA Kd = 68 uM SIA GAL n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 2V73 - SIA C11 H19 N O9 CC(=O)N[C@....
2 6ER3 - SIA GAL n/a n/a
3 6ER4 Kd = 1.7 mM SIA GAL BGC n/a n/a
4 5FRE Kd = 32 uM SIA GAL n/a n/a
5 5FRA Kd = 68 uM SIA GAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA GAL; Similar ligands found: 87
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA GAL 1 1
2 GAL SIA 1 1
3 SIA SIA GAL 0.835294 0.943396
4 SIA 2FG 0.790123 0.925926
5 SIA GAL A2G 0.725275 0.961538
6 NGA GAL SIA 0.725275 0.961538
7 GAL BGC SIA 0.717391 1
8 GLA GLC SIA 0.717391 1
9 SIA GAL GLC 0.717391 1
10 BGC SIA GAL 0.717391 1
11 SIA GAL BGC 0.717391 1
12 BGC GAL SIA 0.717391 1
13 NAG SIA GAL 0.698925 0.961538
14 GAL SIA NGA GAL SIA 0.676768 0.961538
15 SIA GAL NGA 0.65625 0.961538
16 NGC MBG 0.651685 0.942308
17 NAG GAL FUC GAL SIA 0.64486 0.961538
18 SIA 2FG NAG 0.642857 0.892857
19 SIA GAL NAG GAL 0.64 0.943396
20 SIA GAL NAG SIA 0.637255 0.943396
21 NAG GAL NGC 0.633663 0.961538
22 SIA GAL NGS 0.631068 0.757576
23 GAL SIA NGA GAL 0.627451 0.961538
24 SIA GAL NGA GAL 0.627451 0.961538
25 SIA SIA GLA BGC 0.622642 0.943396
26 BGC SIA SIA GAL 0.622642 0.943396
27 SIA GAL NDG SIA 0.621359 0.909091
28 SIA GAL NAG FUC 0.619048 0.961538
29 NDG FUC SIA GAL 0.619048 0.961538
30 FUC NDG GAL SIA 0.619048 0.961538
31 NAG FUC SIA GAL 0.619048 0.961538
32 SIA GAL NDG FUC 0.619048 0.961538
33 SIA GLA NAG FUC 0.619048 0.961538
34 SIA GAL NGA GLA GAL BGC 0.614679 0.961538
35 BGC GAL SIA NGA GAL SIA 0.605505 0.961538
36 BGC GAL SIA SIA GAL NGA 0.605505 0.961538
37 MN0 GAL GLC 0.6 0.960784
38 SIA SIA GAL NGA GAL SIA 0.598214 0.943396
39 SIA GAL MAG FUC 0.588785 0.924528
40 GAL NGA GAL SIA 0.580952 0.943396
41 SIA SIA GAL NGA GAL 0.578947 0.943396
42 SLT 0.575758 0.98
43 SIA GAL BGC NGA 0.568807 0.961538
44 GAL BGC SIA NGA 0.568807 0.961538
45 NAG GAL BGC SIA 0.568807 0.961538
46 BGC GAL SIA NGA 0.568807 0.961538
47 SIA NAG GAL GAL 0.566038 0.943396
48 SIA GLA NGS FUC 0.565217 0.757576
49 4U2 0.56 0.942308
50 BGC GAL SIA NGA GAL 0.557522 0.961538
51 GAL NGA SIA GAL BGC 0.557522 0.961538
52 GAL NGA GAL BGC SIA 0.557522 0.961538
53 SIA GAL BGC NGA GAL 0.557522 0.961538
54 GAL NAG SIA GAL 0.545455 0.943396
55 NGC GAL NGA POL AZI 0.54386 0.78125
56 MNA 0.5375 0.849057
57 SIA NAG GAL 0.533333 0.909091
58 NAG GAL SIA 0.52381 0.943396
59 SIA GAL NAG 0.52381 0.943396
60 SIA GAL BGC NGA GAL FUC 0.520325 0.961538
61 SLB SIA 0.516129 0.924528
62 SIA SIA 0.516129 0.924528
63 SLB SIA SIA 0.510638 0.924528
64 SIA SIA SIA SIA SIA SIA SIA 0.510638 0.924528
65 SIA NAG 0.510417 0.875
66 SIA GAL SIA BGC NGA 0.504065 0.943396
67 SIA GAL SIA GLC NGA 0.504065 0.943396
68 GAL TNR SIA 0.491071 0.909091
69 SIA GAL BGC 16C 0.48855 0.806452
70 4U0 0.485981 0.960784
71 SIA SIA SIA 0.484848 0.924528
72 BGC 18C GAL SIA 0.481203 0.806452
73 BGC GAL CEQ SLB NGA GAL SIA SIA 0.474074 0.806452
74 BGC GAL NAG SIA GAL 0.471074 0.943396
75 SIA GAL NAG GAL GLC 0.471074 0.943396
76 SIA GAL NAG GAL BGC 0.471074 0.943396
77 4U1 0.46789 0.924528
78 SLB 0.463415 0.86
79 SIA 0.463415 0.86
80 SIA WIA 0.45 0.892857
81 CNP 0.438202 0.796296
82 SIA GAL SIA BGC NGA CEQ 0.434783 0.769231
83 MN0 0.431818 0.849057
84 SID 0.413043 0.781818
85 MUS 0.411215 0.793103
86 NXD 0.404255 0.789474
87 C5P SIA 0.403226 0.684932
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FRE; Ligand: SIA GAL; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5fre.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4YZ5 SLT 43.8144
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