-->
Receptor
PDB id Resolution Class Description Source Keywords
2BF6 0.97 Å EC: 3.2.1.18 ATOMIC RESOLUTION STRUCTURE OF THE BACTERIAL SIALIDASE NANI CLOSTRIDIUM PERFRINGENS IN COMPLEX WITH ALPHA-SIALIC ACID ( CLOSTRIDIUM PERFRINGENS SIALIDASE CLOSTRIDIUM PERFRINGENS SIALIC ACID HYDROLASE
Ref.: THE STRUCTURE OF CLOSTRIDIUM PERFRINGENS NANI SIALI ITS CATALYTIC INTERMEDIATES. J.BIOL.CHEM. V. 283 9080 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1693;
A:1694;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
GOL A:1695;
A:1696;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SIA A:1692;
Valid;
none;
submit data
309.27 C11 H19 N O9 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BF6 0.97 Å EC: 3.2.1.18 ATOMIC RESOLUTION STRUCTURE OF THE BACTERIAL SIALIDASE NANI CLOSTRIDIUM PERFRINGENS IN COMPLEX WITH ALPHA-SIALIC ACID ( CLOSTRIDIUM PERFRINGENS SIALIDASE CLOSTRIDIUM PERFRINGENS SIALIC ACID HYDROLASE
Ref.: THE STRUCTURE OF CLOSTRIDIUM PERFRINGENS NANI SIALI ITS CATALYTIC INTERMEDIATES. J.BIOL.CHEM. V. 283 9080 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 2VK6 - DAN C11 H17 N O8 CC(=O)N[C@....
2 2BF6 - SIA C11 H19 N O9 CC(=O)N[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2VK6 - DAN C11 H17 N O8 CC(=O)N[C@....
2 2BF6 - SIA C11 H19 N O9 CC(=O)N[C@....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2BF6 - SIA C11 H19 N O9 CC(=O)N[C@....
2 2YA8 Ki = 1.77 uM G39 C14 H24 N2 O4 CCC(CC)O[C....
3 2YA7 Ki = 0.72 mM ZMR C12 H20 N4 O7 CC(=O)N[C@....
4 2YA6 Ki = 2 uM DAN C11 H17 N O8 CC(=O)N[C@....
5 2VVZ - DAN C11 H17 N O8 CC(=O)N[C@....
6 3H73 - DAN C11 H17 N O8 CC(=O)N[C@....
7 3H72 - SIA C11 H19 N O9 CC(=O)N[C@....
8 4FP2 - IJ6 C9 H19 N O3 S C1CCC(CC1)....
9 2VW1 Ki = 0.3 mM DAN C11 H17 N O8 CC(=O)N[C@....
10 4X49 ic50 = 0.0296 mM G39 C14 H24 N2 O4 CCC(CC)O[C....
11 1SLI - DAN C11 H17 N O8 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BF6; Ligand: SIA; Similar sites found with APoc: 16
This union binding pocket(no: 1) in the query (biounit: 2bf6.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5B2D SLT 1.3363
2 1J78 OLA 1.78174
3 3N5O GSH 2.12766
4 3TIC ZMR 2.89532
5 5FMD NYT 3.11804
6 4HZX G39 3.35052
7 3A72 AHR AHR 3.66197
8 4GZP G39 3.81679
9 4B7X NAP 4.16667
10 4QN6 LNV 4.34783
11 2RHW C0E 4.59364
12 4B7J G39 4.90405
13 4XU6 TDA 5.71429
14 4QN7 G39 8.20513
15 5M1Z 6LW AHR 10.0817
16 2OO0 XAP 10.4677
APoc FAQ
Feedback