Receptor
PDB id Resolution Class Description Source Keywords
5ZMS 1.8 Å EC: 3.4.21.91 CRYSTAL STRUCTURE OF ZIKA NS3 PROTEASE IN COMPLEX WITH 4- GUANIDINOMETHYL-PHENYLACETYL-LYS-LYS-ARG-H ZIKA VIRUS VIRAL PROTEASE SERINE PROTEASE NON-STRUCTURAL PROTEIN 3 ZPROTEASE VIRAL PROTEIN HYDROLASE-HYDROLASE INHIBITOR COMP
Ref.: STRUCTURES OF ZIKA VIRUS NS2B-NS3 PROTEASE IN COMPL PEPTIDOMIMETIC INHIBITORS. ANTIVIRAL RES. V. 160 17 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2UE DLY LYS DAR F:1;
I:1;
 Valid;
Valid;
 none;
none;
 submit data
622.796 n/a O=C([...
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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: 2UE DLY LYS DAR; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 2UE DLY LYS DAR 1 1
2 PAC DLY DLY DAR 0.72619 0.979167
3 2UE ARG ARG ARG 00S 0.645161 0.882353
4 LYS ARG LYS 0.534884 0.875
5 2UE ARG TBG ARG 00S 0.53271 0.785714
6 GLY GLY LYS LYS LYS TYR ARG LEU 0.473684 0.824561
7 GLY GLY LYS LYS ARG TYR LYS LEU 0.473684 0.824561
8 GLY GLY ARG LYS LYS TYR LYS LEU 0.473684 0.824561
9 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.452174 0.779661
10 GLU LEU ARG ARG LYS MET MET TYR MET 0.447154 0.770492
11 SER SER ARG LYS GLU TYR TYR ALA 0.438596 0.807018
12 PHE ALN ARG ARG ARG ARG SLL ARG 00S 0.436893 0.918367
13 ALA ARG LYS LEU ASP 0.435644 0.811321
14 2UC ARG VAL ARG 00S 0.432203 0.814815
15 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.42623 0.903846
16 ALA ARG TPO LYS 0.419048 0.716667
17 GLU LEU LYS ARG LYS MET ILE TYR MET 0.41791 0.741935
18 ARG ASP ARG ALA ALA LYS LEU 0.413462 0.807692
19 BVK ARG TBG ARG 00S 0.410714 0.785714
20 ARG SER ARG 0.406593 0.773585
21 GLU LEU LYS TPO GLU ARG TYR 0.406015 0.712121
22 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.4 0.854167
23 LYS LYS LYS 0.4 0.75
24 SER GLU LEU GLU ILE LYS ARG TYR 0.4 0.741935
Similar Ligands (3D)
Ligand no: 1; Ligand: 2UE DLY LYS DAR; 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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