Receptor
PDB id Resolution Class Description Source Keywords
1V3D 2.28 Å EC: 3.2.1.18 STRUCTURE OF THE HEMAGGLUTININ-NEURAMINIDASE FROM HUMAN PARA VIRUS TYPE III: COMPLEX WITH NEU5AC2EN HUMAN PARAINFLUENZA VIRUS 3 PIV3 HN NATIVE+NEU5AC2EN HEXAGONAL HYDROLASE
Ref.: STRUCTURE OF THE HAEMAGGLUTININ-NEURAMINIDASE FROM PARAINFLUENZA VIRUS TYPE III J.MOL.BIOL. V. 335 1343 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1001;
B:2001;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
DAN A:1191;
B:2191;
Valid;
Valid;
none;
none;
submit data
291.255 C11 H17 N O8 CC(=O...
NAG A:3081;
A:5231;
B:3081;
B:5231;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG D:1;
C:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
408.404 n/a O=C(N...
SO4 A:3002;
B:3001;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KV9 2 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF A HPIV HAEMAGGLUTININ-NEURAMINIDASE-INH COMPLEX HUMAN PARAINFLUENZA VIRUS 3 HAEMAGGLUTININ-NEURAMINIDASE HYRDROLASE VIRAL PROTEIN HOSSURFACE RECEPTOR BINDING HYDROLASE-INHIBITOR COMPLEX
Ref.: THE IMPACT OF THE BUTTERFLY EFFECT ON HUMAN PARAINF VIRUS HAEMAGGLUTININ-NEURAMINIDASE INHIBITOR DESIGN SCI REP V. 7 4507 2017
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 1V3C - SLB C11 H19 N O9 CC(=O)N[C@....
2 6C0M ic50 = 31.8 uM 8LM C21 H26 N4 O8 CC(C)C(=O)....
3 1V3D - DAN C11 H17 N O8 CC(=O)N[C@....
4 5KV8 ic50 = 3.9 uM 6Y6 C17 H26 N4 O8 CC(C)C(=O)....
5 4WEF - SFJ C11 H17 F2 N O8 CC(=O)N[C@....
6 1V3E - ZMR C12 H20 N4 O7 [H]/N=C(N)....
7 5KV9 ic50 = 0.6 uM I57 C21 H26 N4 O7 CC(C)C(=O)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 1V3C - SLB C11 H19 N O9 CC(=O)N[C@....
2 6C0M ic50 = 31.8 uM 8LM C21 H26 N4 O8 CC(C)C(=O)....
3 1V3D - DAN C11 H17 N O8 CC(=O)N[C@....
4 5KV8 ic50 = 3.9 uM 6Y6 C17 H26 N4 O8 CC(C)C(=O)....
5 4WEF - SFJ C11 H17 F2 N O8 CC(=O)N[C@....
6 1V3E - ZMR C12 H20 N4 O7 [H]/N=C(N)....
7 5KV9 ic50 = 0.6 uM I57 C21 H26 N4 O7 CC(C)C(=O)....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1V3C - SLB C11 H19 N O9 CC(=O)N[C@....
2 6C0M ic50 = 31.8 uM 8LM C21 H26 N4 O8 CC(C)C(=O)....
3 1V3D - DAN C11 H17 N O8 CC(=O)N[C@....
4 5KV8 ic50 = 3.9 uM 6Y6 C17 H26 N4 O8 CC(C)C(=O)....
5 4WEF - SFJ C11 H17 F2 N O8 CC(=O)N[C@....
6 1V3E - ZMR C12 H20 N4 O7 [H]/N=C(N)....
7 5KV9 ic50 = 0.6 uM I57 C21 H26 N4 O7 CC(C)C(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAN; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 DAN 1 1
2 9AM 0.767857 0.913043
3 GC9 0.754386 0.933333
4 4AM 0.661017 0.913043
5 ZMR 0.615385 0.792453
6 KFN 0.542373 0.704545
7 49A 0.507692 0.87234
8 0HX 0.454545 0.75
9 RP6 0.452055 0.934783
10 LNV 0.434211 0.701754
11 FSI 0.408451 0.82
12 SLB 0.4 0.911111
13 SIA 0.4 0.911111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KV9; Ligand: I57; 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: 5kv9.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5KV9; Ligand: I57; 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: 5kv9.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5KV9; Ligand: I57; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5kv9.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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