Receptor
PDB id Resolution Class Description Source Keywords
6jpw 1.95 Å EC: 3.4.21.91 CRYSTAL STRUCTURE OF ZIKA NS2B-NS3 PROTEASE WITH COMPOUND 1C ZIKA VIRUS VIRAL PROTEASE PROTEASE INHIBITOR COMPLEX VIRAL PROTEIN
Ref.: BIOCOMPATIBLE MACROCYCLIZATION BETWEEN CYSTEINE AND 2-CYANOPYRIDINE GENERATES STABLE PEPTIDE INHIBITORS ORG.LETT. V. 21 4709 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SER C0F GLY LYS ARG LYS J:1;
L:1;
K:1;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
864.108 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6Y3B 1.59 Å EC: 3.4.21.91 CRYSTAL STRUCTURE OF UNLINKED NS2B-NS3 PROTEASE FROM ZIKA VI COMPLEX WITH INHIBITOR MI-2110 ZIKA VIRUS FLAVIVIRIN SERINE PROTEASE VIRAL PROTEIN NS2B-NS3 ZIKA V
Ref.: STRUCTURE-BASED MACROCYCLIZATION OF SUBSTRATE ANALO NS2B-NS3 PROTEASE INHIBITORS OF ZIKA, WEST NILE AND VIRUSES. CHEMMEDCHEM V. 15 1439 2020
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 6KK3 - DUU C32 H54 N10 O5 [H]/N=C(N)....
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: SER C0F GLY LYS ARG LYS; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SER C0F GLY LYS ARG LYS 1 1
2 LYS ARG LYS 0.440678 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: SER C0F GLY LYS ARG LYS; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6Y3B; Ligand: O7N; 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: 6y3b.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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