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 FROM CLOSTRIDIUM PERFRINGENS IN COMPLEX WITH ALPHA-SIALIC A CID (NEU5AC). CLOSTRIDIUM PERFRINGENS SIALIDASE CLOSTRIDIUM PERFRINGENS SIALIC ACID HYDROLASE
Ref.: THE STRUCTURE OF CLOSTRIDIUM PERFRINGENS NANI SIALIDASE AND 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 FROM CLOSTRIDIUM PERFRINGENS IN COMPLEX WITH ALPHA-SIALIC A CID (NEU5AC). CLOSTRIDIUM PERFRINGENS SIALIDASE CLOSTRIDIUM PERFRINGENS SIALIC ACID HYDROLASE
Ref.: THE STRUCTURE OF CLOSTRIDIUM PERFRINGENS NANI SIALIDASE AND 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 21 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 (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 2BF6 - SIA C11 H19 N O9 CC(=O)N[C@....
2 3H72 - SIA C11 H19 N O9 CC(=O)N[C@....
3 2JKB - SKD C11 H17 N O8 CC(=O)N[C@....
4 4FPL - 7HV C9 H11 Cl2 N O3 S c1cc(c(cc1....
5 4FOW - A20 C3 H9 N O3 S C(CN)CS(=O....
6 4FPJ - D8I C10 H15 N O4 S COc1cccc(c....
7 4X6K ic50 = 0.00487 mM 3XR C8 H15 N2 O5 CC(=O)N[C@....
8 4X49 ic50 = 0.0296 mM G39 C14 H24 N2 O4 CCC(CC)O[C....
9 4YW5 - G39 C14 H24 N2 O4 CCC(CC)O[C....
10 4YW2 Kd = 1.6 mM SIA GAL n/a n/a
11 4YW1 - SIA C11 H19 N O9 CC(=O)N[C@....
12 4YZ4 - SIA C11 H19 N O9 CC(=O)N[C@....
13 4SLI - CNP C14 H23 N O8 CC(=O)N[C@....
14 3SLI - SKD C11 H17 N O8 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA; Similar ligands found: 49
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 MNA 0.629032 0.895833
7 79J 0.615385 0.934783
8 SIA CMO 0.59375 0.877551
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 SLB 0.558442 0.826923
15 SLB SIA SIA 0.558442 0.826923
16 SLB SIA SIA SIA SIA 0.558442 0.826923
17 SIA SIA SIA SIA SIA SIA SIA 0.558442 0.826923
18 FSI 0.515152 0.895833
19 SFJ 0.5 0.875
20 6KL 0.5 0.807692
21 MN0 0.485714 0.895833
22 EQP 0.470588 0.788462
23 AXP 0.470588 0.788462
24 GAL SIA 0.469136 0.843137
25 SIA GAL 0.463415 0.86
26 SID 0.459459 0.82
27 SIA SIA SIA 0.453488 0.826923
28 MUS 0.449438 0.796296
29 NXD 0.447368 0.792453
30 SIA 2FG 0.447059 0.796296
31 SIA WIA 0.447059 0.767857
32 SLT 0.44086 0.877551
33 KDO 0.435484 0.704545
34 SIA NAG 0.430233 0.781818
35 4U0 0.427083 0.86
36 4U2 0.425532 0.843137
37 BND 0.416667 0.807692
38 SKD 0.414286 0.875
39 SIA SIA GAL 0.410526 0.811321
40 4U1 0.408163 0.826923
41 GLA GLC SIA 0.402062 0.86
42 GAL BGC SIA 0.402062 0.86
43 SIA BGC GAL 0.402062 0.86
44 BGC GAL SIA 0.402062 0.86
45 SIA GAL GLC 0.402062 0.86
46 BGC SIA GAL 0.402062 0.86
47 SIA GAL BGC 0.402062 0.86
48 4AM 0.4 0.833333
49 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: 11
This union binding pocket(no: 1) in the query (biounit: 2bf6.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5B2D SLT 0.003235 0.41723 1.3363
2 3N5O GSH 0.01588 0.40214 2.12766
3 3KF3 FRU 0.0131 0.41587 2.89532
4 3TIC ZMR 0.003756 0.40501 2.89532
5 4HZX G39 0.002875 0.43596 3.35052
6 3A72 AHR AHR 0.0005408 0.43416 3.66197
7 4QN6 LNV 0.003119 0.40845 4.34783
8 4B7J G39 0.003265 0.41801 4.90405
9 4QN7 G39 0.005465 0.40383 8.20513
10 5M1Z 6LW AHR 0.0006415 0.42419 10.0817
11 2OO0 XAP 0.006728 0.42406 10.4677
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