Receptor
PDB id Resolution Class Description Source Keywords
3U1I 2.3 Å EC: 3.4.21.91 DENGUE VIRUS PROTEASE COVALENTLY BOUND TO A PEPTIDE DENGUE VIRUS 3 SERINE PROTEASE ER MEMBRANE VIRAL PROTEIN HYDROLASE-HYDROINHIBITOR COMPLEX
Ref.: LIGAND-BOUND STRUCTURES OF THE DENGUE VIRUS PROTEAS THE ACTIVE CONFORMATION J.VIROL. V. 86 438 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ NLE LYS ARG OAR E:4;
F:1;
 Valid;
Valid;
 none;
none;
 Ki = 5.6 uM
316.41 n/a O=C(N...
SO4 F:101;
D:201;
E:101;
A:101;
 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
3U1I 2.3 Å EC: 3.4.21.91 DENGUE VIRUS PROTEASE COVALENTLY BOUND TO A PEPTIDE DENGUE VIRUS 3 SERINE PROTEASE ER MEMBRANE VIRAL PROTEIN HYDROLASE-HYDROINHIBITOR COMPLEX
Ref.: LIGAND-BOUND STRUCTURES OF THE DENGUE VIRUS PROTEAS THE ACTIVE CONFORMATION J.VIROL. V. 86 438 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3U1I Ki = 5.6 uM BEZ NLE LYS ARG OAR n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3U1I Ki = 5.6 uM BEZ NLE LYS ARG OAR n/a n/a
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6L50 - E60 C3 H3 N O S2 C1C(=O)NC(....
2 6KK2 - D9U C32 H54 N10 O5 [H]/N=C(N)....
3 5ZOB - 2UE ARG ARG ARG 00S n/a n/a
4 5H4I - 7HQ C8 H8 N2 O c1ccc2c(c1....
5 6KK4 - DE0 C31 H52 N10 O5 [H]/N=C(/N....
6 6KK5 - DE6 C31 H52 N10 O5 [H]/N=C(/N....
7 5ZMQ - PAC DLY DLY DAR n/a n/a
8 6Y3B - O7N C30 H50 N10 O5 [H]/N=C(/N....
9 6JPW - SER C0F GLY LYS ARG LYS n/a n/a
10 6KK6 - DV0 C31 H52 N10 O5 [H]/N=C(/N....
11 5ZMS - 2UE DLY LYS DAR n/a n/a
12 3U1I Ki = 5.6 uM BEZ NLE LYS ARG OAR n/a n/a
13 6KK3 - DUU C32 H54 N10 O5 [H]/N=C(N)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BEZ NLE LYS ARG OAR; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ NLE LYS ARG OAR 1 1
2 ARG ASP 0.606557 0.837209
3 ARG ARG ARG ARG ARG ARG ARG ARG 0.573529 0.925
4 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.573529 0.925
5 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.506494 0.902439
6 ARG VAL 0.46875 0.837209
7 THR ALA ARG M3L SER THR 0.468354 0.637931
8 AAR 0.454545 0.891892
9 GLY ALA ARG 0.43662 0.878049
10 ACE THR ARG GLU 0.43662 0.765957
11 ARG GLU 0.434783 0.857143
12 MET ARG THR GLY ASN ALA XSN 0.430556 0.837209
13 ARG ALA ARG 0.424658 0.948718
14 LYS ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.416667 0.68
15 LYS ARG LYS ARG LYS ARG LYS ARG 0.413793 0.756757
16 ARG 0.413793 0.75
17 DAR 0.413793 0.75
18 CYS ALA ARG ALA TYR 0.413333 0.878049
Similar Ligands (3D)
Ligand no: 1; Ligand: BEZ NLE LYS ARG OAR; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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