Receptor
PDB id Resolution Class Description Source Keywords
1V3C 2.3 Å EC: 3.2.1.18 STRUCTURE OF THE HEMAGGLUTININ-NEURAMINIDASE FROM HUMAN PARA VIRUS TYPE III: COMPLEX WITH NEU5AC HUMAN PARAINFLUENZA VIRUS 3 PIV3 HN NATIVE+NEU5AC 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...
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 D:1;
C:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
408.404 n/a O=C(N...
SLB A:3215;
B:4215;
Valid;
Valid;
none;
none;
submit data
309.27 C11 H19 N O9 CC(=O...
SO4 A:3002;
A:3004;
B:3001;
B:3003;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
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: SLB; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 SLB 1 1
2 SIA 1 1
3 18D 0.758621 0.955556
4 42D 0.758621 0.875
5 NGC 0.754386 0.933333
6 NGE 0.754386 0.933333
7 MNA 0.629032 0.895833
8 79J 0.615385 0.934783
9 CNP 0.58209 0.875
10 KDN 0.568965 0.72093
11 KDM 0.568965 0.72093
12 SIA SIA 0.565789 0.826923
13 SLB SIA 0.565789 0.826923
14 SIA SIA SIA SIA SIA SIA SIA 0.558442 0.826923
15 SLB SIA SIA 0.558442 0.826923
16 FSI 0.515152 0.895833
17 6KL 0.5 0.807692
18 SFJ 0.5 0.875
19 MN0 0.485714 0.895833
20 AXP 0.470588 0.788462
21 EQP 0.470588 0.788462
22 GAL SIA 0.463415 0.86
23 SIA GAL 0.463415 0.86
24 SID 0.459459 0.82
25 SIA SIA SIA 0.453488 0.826923
26 MUS 0.449438 0.796296
27 NXD 0.447368 0.792453
28 SIA WIA 0.447059 0.767857
29 SIA 2FG 0.447059 0.796296
30 SLT 0.44086 0.877551
31 KDO 0.435484 0.704545
32 SIA NAG 0.430233 0.781818
33 4U0 0.427083 0.86
34 4U2 0.425532 0.843137
35 BND 0.416667 0.807692
36 SKD 0.414286 0.875
37 SIA SIA GAL 0.410526 0.811321
38 4U1 0.408163 0.826923
39 E3M 0.402778 0.606061
40 BGC GAL SIA 0.402062 0.86
41 GAL BGC SIA 0.402062 0.86
42 BGC SIA GAL 0.402062 0.86
43 GLA GLC SIA 0.402062 0.86
44 SIA GAL BGC 0.402062 0.86
45 SIA GAL GLC 0.402062 0.86
46 DAN 0.4 0.911111
47 4AM 0.4 0.833333
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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