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 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: DF4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DF4 1 1
Ligand no: 2; Ligand: SFJ; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 SFJ 1 1
2 FSI 0.683333 0.979167
3 K99 0.596491 0.729167
4 SLB 0.5 0.875
5 SIA 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 SIA CMO 0.430556 0.777778
11 FKD 0.415385 0.729167
Similar Ligands (3D)
Ligand no: 1; Ligand: DF4; Similar ligands found: 41
No: Ligand Similarity coefficient
1 DAN 0.9792
2 9AM 0.9736
3 49A 0.9722
4 4AM 0.9718
5 SIA 0.9637
6 SLB 0.9637
7 E3M 0.9598
8 EQP 0.9508
9 AXP 0.9441
10 G28 0.9438
11 NGE 0.9356
12 G39 0.9330
13 2H8 0.9180
14 9GW 0.9176
15 9GT 0.9132
16 GC9 0.9109
17 0HX 0.9109
18 ST5 0.8975
19 R2D 0.8973
20 MNA 0.8969
21 RP6 0.8962
22 9GN 0.8950
23 9GZ 0.8946
24 NG1 0.8899
25 9GQ 0.8898
26 5M8 0.8879
27 MKY 0.8839
28 SIA CMO 0.8817
29 ZMR 0.8780
30 ST4 0.8732
31 ST6 0.8697
32 CNP 0.8687
33 ZY6 0.8683
34 KFN 0.8674
35 0L9 0.8662
36 NIM 0.8624
37 MN0 0.8619
38 LNV 0.8580
39 3YW 0.8572
40 S3O 0.8546
41 JUO 0.8541
Ligand no: 2; Ligand: SFJ; Similar ligands found: 8
No: Ligand Similarity coefficient
1 42D 0.9490
2 DAN 0.9483
3 NGC 0.9436
4 18D 0.9384
5 MN0 0.9266
6 NGE 0.8955
7 KDM 0.8678
8 SID 0.8649
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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