Receptor
PDB id Resolution Class Description Source Keywords
6EKU 1.75 Å EC: 3.2.1.18 VIBRIO CHOLERAE NEURAMINIDASE COMPLEXED WITH ZANAMIVIR 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
GOL A:904;
A:902;
A:905;
A:903;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
PEG A:909;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
NA A:908;
A:907;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
ZMR A:901;
 Valid;
 none;
 ic50 = 52 uM
332.31 C12 H20 N4 O7 [H]/N...
CA A:906;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
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: ZMR; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 ZMR 1 1
2 LNV 0.681159 0.892857
3 4AM 0.615385 0.865385
4 DAN 0.615385 0.792453
5 6PY 0.585366 0.793651
6 9AM 0.492958 0.796296
7 GC9 0.486111 0.777778
8 49A 0.478873 0.830189
9 LVO 0.478261 0.765625
10 G20 0.461538 0.692308
11 GYG 0.4 0.671233
Similar Ligands (3D)
Ligand no: 1; Ligand: ZMR; Similar ligands found: 10
No: Ligand Similarity coefficient
1 79J 0.8970
2 6KL 0.8942
3 SIA 0.8860
4 E3M 0.8800
5 DF4 0.8780
6 EQP 0.8760
7 SLB 0.8720
8 6Y6 0.8672
9 A3J 0.8575
10 AXP 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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