Receptor
PDB id Resolution Class Description Source Keywords
4WEF 2.5 Å EC: 3.2.1.18 STRUCTURE OF THE HEMAGGLUTININ-NEURAMINIDASE FROM HUMAN PARA VIRUS TYPE III: COMPLEX WITH DIFLUOROSIALIC ACID HUMAN PARAINFLUENZA VIRUS 3 NEURAMINIDASE HPIV3 HN COMPLEX DIFLUOROSIALIC ACID COVALINHIBITOR SECOND RECEPTOR BINDING SITE VIRAL PROTEIN
Ref.: CATALYTIC MECHANISM AND NOVEL RECEPTOR BINDING SITE HUMAN PARAINFLUENZA VIRUS TYPE 3 HEMAGGLUTININ-NEUR (HPIV3 HN) ANTIVIRAL RES. V. 123 216 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DF4 B:611;
A:610;
Valid;
Valid;
none;
none;
submit data
309.245 C11 H16 F N O8 CC(=O...
SFJ A:612;
B:612;
A:611;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
329.251 C11 H17 F2 N O8 CC(=O...
SO4 B:618;
A:614;
B:615;
A:613;
A:616;
B:601;
B:614;
B:617;
A:617;
B:616;
A:615;
A:618;
B:613;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
NAG A:601;
B:602;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
FSI B:610;
A:609;
Invalid;
Invalid;
none;
none;
submit data
327.26 C11 H18 F N O9 CC(=O...
NAG NAG BMA BMA E:1;
C:1;
Invalid;
Invalid;
none;
none;
submit data
584.572 n/a O=C(N...
CA A:619;
B:619;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
NAG NAG FUC D:1;
F:1;
Invalid;
Invalid;
none;
none;
submit data
n/a n/a
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: DF4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DF4 1 1
Ligand no: 2; Ligand: SFJ; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 SFJ 1 1
2 FSI 0.683333 0.979167
3 K99 0.596491 0.729167
4 SIA 0.5 0.875
5 SLB 0.5 0.875
6 CNP 0.486111 0.807692
7 MNA 0.478261 0.792453
8 79J 0.452055 0.823529
9 6KL 0.450704 0.75
10 FKD 0.415385 0.729167
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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