Receptor
PDB id Resolution Class Description Source Keywords
1INF 2.4 Å EC: 3.2.1.18 INFLUENZA VIRUS B/LEE/40 NEURAMINIDASE COMPLEXED WITH BANA11 INHIBITOR INFLUENZA B VIRUS NEURAMINIDASE SIALIDASE HYDROLASE O-GLYCOSYL HYDROLASE (GLYCOSYL)
Ref.: STRUCTURE-BASED INHIBITORS OF INFLUENZA VIRUS SIALI BENZOIC ACID LEAD WITH NOVEL INTERACTION. J.MED.CHEM. V. 38 3217 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:500;
A:501;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
NAG A:467;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
ST4 A:471;
 Valid;
 none;
 ic50 = 10 uM
238.243 C10 H14 N4 O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3K37 2 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF B/PERTH NEURAMINIDASE IN COMPLEX WITH P INFLUENZA B VIRUS INFLUENZA NEURAMINIDASE MUTATION RESISTANCE BIOCRYST PERWJ-270201 BCX-1812 229614-55-5 229615-12-7 HYDROLASE MEMBRANE GLYCOSIDASE MEMBRANE TRANSMEMBRANE VIRION
Ref.: STRUCTURAL AND FUNCTIONAL BASIS OF RESISTANCE TO NEURAMINIDASE INHIBITORS OF INFLUENZA B VIRUSES. J.MED.CHEM. 2010
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 1INF ic50 = 10 uM ST4 C10 H14 N4 O3 CC(=O)Nc1c....
2 1B9T ic50 = 8 uM RAI C14 H18 N4 O5 c1cc(c(cc1....
3 1IVB - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
4 1A4Q ic50 = 3.6 uM DPC C20 H27 N3 O5 CCCN(CCc1c....
5 1NSC - SIA C11 H19 N O9 CC(=O)N[C@....
6 1A4G ic50 = 0.004 uM ZMR C12 H20 N4 O7 [H]/N=C(N)....
7 1INV - EQP C10 H20 N O9 P CC(=O)N[C@....
8 1B9S ic50 > 667 uM FDI C15 H20 N2 O4 CCC(CC)C(=....
9 3K37 Ki = 1.2 nM BCZ C15 H28 N4 O4 CCC(CC)[C@....
10 1VCJ ic50 = 26 uM IBA C18 H27 N3 O4 CCC(CC)Nc1....
11 1B9V ic50 = 224 uM RA2 C18 H26 N2 O5 CCC(CC)Nc1....
12 1NSD - DAN C11 H17 N O8 CC(=O)N[C@....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 1INF ic50 = 10 uM ST4 C10 H14 N4 O3 CC(=O)Nc1c....
2 1B9T ic50 = 8 uM RAI C14 H18 N4 O5 c1cc(c(cc1....
3 1IVB - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
4 1A4Q ic50 = 3.6 uM DPC C20 H27 N3 O5 CCCN(CCc1c....
5 1NSC - SIA C11 H19 N O9 CC(=O)N[C@....
6 1A4G ic50 = 0.004 uM ZMR C12 H20 N4 O7 [H]/N=C(N)....
7 1INV - EQP C10 H20 N O9 P CC(=O)N[C@....
8 1B9S ic50 > 667 uM FDI C15 H20 N2 O4 CCC(CC)C(=....
9 3K37 Ki = 1.2 nM BCZ C15 H28 N4 O4 CCC(CC)[C@....
10 1VCJ ic50 = 26 uM IBA C18 H27 N3 O4 CCC(CC)Nc1....
11 1B9V ic50 = 224 uM RA2 C18 H26 N2 O5 CCC(CC)Nc1....
12 1NSD - DAN C11 H17 N O8 CC(=O)N[C@....
13 4CPN - ZMR C12 H20 N4 O7 [H]/N=C(N)....
14 4CPY Ki = 491.35 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
15 4CPZ Ki = 20.85 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1INF ic50 = 10 uM ST4 C10 H14 N4 O3 CC(=O)Nc1c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ST4; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 ST4 1 1
2 FDI 0.553571 0.731707
3 ST5 0.54717 0.666667
4 ST6 0.537037 0.688889
5 ST3 0.490196 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: ST4; Similar ligands found: 43
No: Ligand Similarity coefficient
1 ZO9 0.9229
2 DAN 0.9184
3 GOH 0.9165
4 9AM 0.9143
5 ST1 0.9059
6 57Q 0.9048
7 49A 0.9013
8 G39 0.9005
9 4AM 0.8971
10 G28 0.8934
11 GC9 0.8932
12 EQP 0.8886
13 9GW 0.8885
14 982 0.8884
15 GHM 0.8865
16 C8O 0.8848
17 2H8 0.8807
18 2K8 0.8803
19 9GT 0.8799
20 E3M 0.8799
21 AXP 0.8783
22 SIA 0.8777
23 H05 0.8765
24 TWO 0.8763
25 P9I 0.8762
26 MAG 0.8759
27 4NO 0.8758
28 NG1 0.8743
29 HHS 0.8740
30 DF4 0.8732
31 MKY 0.8731
32 SLB 0.8724
33 RH1 0.8706
34 XM5 0.8699
35 AVR 0.8685
36 ASG 0.8670
37 GO1 0.8646
38 PH2 0.8624
39 HHT 0.8616
40 8MO 0.8594
41 SNG 0.8577
42 YKG 0.8548
43 A0O 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K37; Ligand: BCZ; 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: 3k37.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3K37; Ligand: BCZ; 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: 3k37.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3K37; Ligand: BCZ; 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: 3k37.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3K37; Ligand: BCZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3k37.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3K37; Ligand: BCZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3k37.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3K37; Ligand: BCZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3k37.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3K37; Ligand: BCZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3k37.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3K37; Ligand: BCZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3k37.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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