Receptor
PDB id Resolution Class Description Source Keywords
6EKS 1.87 Å EC: 3.2.1.18 VIBRIO CHOLERAE NEURAMINIDASE COMPLEXED WITH OSELTAMIVIR CAR VIBRIO CHOLERAE SEROTYPE O1 SIALIDASE BACTERIAL PROTEIN INFECTION HYDROLASE
Ref.: DIFFERENT INHIBITORY POTENCIES OF OSELTAMIVIR CARBO ZANAMIVIR, AND SEVERAL TANNINS ON BACTERIAL AND VIR NEURAMINIDASES AS ASSESSED IN A CELL-FREE FLUORESCE ENZYME INHIBITION ASSAY. MOLECULES V. 22 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:903;
A:902;
A:904;
A:901;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
GOL A:905;
A:907;
A:906;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
G39 A:908;
 Valid;
 none;
 ic50 = 144 uM
284.351 C14 H24 N2 O4 CCC(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W0O 1.9 Å EC: 3.2.1.18 VIBRIO CHOLERAE SIALIDASE VIBRIO CHOLERAE VIBRIO CHOLERAE SIALIDASE GLYCOSIDASE HYDROLASE
Ref.: SIALIC ACID RECOGNITION BY VIBRIO CHOLERAE NEURAMIN J.BIOL.CHEM. V. 279 40819 2004
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 6EKU ic50 = 52 uM ZMR C12 H20 N4 O7 [H]/N=C(N)....
2 1W0P Kd ~ 30 uM SIA C11 H19 N O9 CC(=O)N[C@....
3 6EKS ic50 = 144 uM G39 C14 H24 N2 O4 CCC(CC)O[C....
4 1W0O Kd ~ 37 uM DAN C11 H17 N O8 CC(=O)N[C@....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 6EKU ic50 = 52 uM ZMR C12 H20 N4 O7 [H]/N=C(N)....
2 1W0P Kd ~ 30 uM SIA C11 H19 N O9 CC(=O)N[C@....
3 6EKS ic50 = 144 uM G39 C14 H24 N2 O4 CCC(CC)O[C....
4 1W0O Kd ~ 37 uM DAN C11 H17 N O8 CC(=O)N[C@....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 6EKU ic50 = 52 uM ZMR C12 H20 N4 O7 [H]/N=C(N)....
2 1W0P Kd ~ 30 uM SIA C11 H19 N O9 CC(=O)N[C@....
3 6EKS ic50 = 144 uM G39 C14 H24 N2 O4 CCC(CC)O[C....
4 1W0O Kd ~ 37 uM DAN C11 H17 N O8 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: G39; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 G39 1 1
2 22N 1 1
3 EEW 0.560606 0.759259
4 2H8 0.5 0.911111
5 EF8 0.436782 0.602941
Similar Ligands (3D)
Ligand no: 1; Ligand: G39; Similar ligands found: 30
No: Ligand Similarity coefficient
1 0HX 0.9804
2 G28 0.9526
3 9AM 0.9412
4 DF4 0.9330
5 EQP 0.9274
6 49A 0.9272
7 DAN 0.9193
8 E3M 0.9185
9 GC9 0.9165
10 4AM 0.9151
11 SLB 0.9133
12 ST4 0.9005
13 SIA 0.8962
14 NG1 0.8936
15 9GW 0.8932
16 AXP 0.8927
17 AMU 0.8922
18 9GQ 0.8861
19 ST1 0.8840
20 9GT 0.8823
21 9GN 0.8808
22 SKD 0.8797
23 KB8 0.8776
24 ZY6 0.8767
25 5M8 0.8758
26 NGE 0.8739
27 9GZ 0.8735
28 ST5 0.8686
29 QVK 0.8673
30 FDI 0.8570
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W0O; Ligand: DAN; 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: 1w0o.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1W0O; 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: 2) in the query (biounit: 1w0o.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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