Receptor
PDB id Resolution Class Description Source Keywords
1V3E 1.89 Å EC: 3.2.1.18 STRUCTURE OF THE HEMAGGLUTININ-NEURAMINIDASE FROM HUMAN PARA VIRUS TYPE III: COMPLEX WITH ZANAMAVIR HUMAN PARAINFLUENZA VIRUS 3 PIV3 HN NATIVE+ZANAMAVIR 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:4001;
B:2001;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
NAG A:3081;
B:3081;
B:5231;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG C:1;
D: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...
ZMR A:1200;
B:2200;
 Valid;
Valid;
 none;
none;
 submit data
332.31 C12 H20 N4 O7 [H]/N...
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 30 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 = 14.5 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 = 1.4 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 24 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 = 14.5 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 = 1.4 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 18 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 = 14.5 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 = 1.4 uM I57 C21 H26 N4 O7 CC(C)C(=O)....
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 : 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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