Receptor
PDB id Resolution Class Description Source Keywords
5ZMQ 1.99 Å EC: 3.4.21.91 CRYSTAL STRUCTURE OF ZIKA NS3 PROTEASE WITH PHENYLACETYL-LYS COOH INHIBITOR 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
PAC DLY DLY DAR K:1;
I:1;
 Valid;
Valid;
 none;
none;
 submit data
550.705 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: PAC DLY DLY DAR; Similar ligands found: 43
No: Ligand ECFP6 Tc MDL keys Tc
1 PAC DLY DLY DAR 1 1
2 2UE DLY LYS DAR 0.72619 0.979167
3 LYS ARG LYS 0.582278 0.893617
4 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.518182 0.921569
5 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.5 0.884615
6 LYS HPE LYS 0.5 0.829787
7 ALA LYS PHE ARG HIS ASP 0.495495 0.807018
8 HY1 CIR VAL ARG 00S 0.490196 0.781818
9 ALA ARG LYS LEU ASP 0.483871 0.826923
10 GLY ASN PHE LEU GLN SER ARG 0.464912 0.775862
11 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.464 0.783333
12 GLY GLY ARG LYS LYS TYR LYS LEU 0.463636 0.839286
13 GLY GLY LYS LYS ARG TYR LYS LEU 0.463636 0.839286
14 GLY GLY LYS LYS LYS TYR ARG LEU 0.463636 0.839286
15 PHE ALN ARG ARG ARG ARG SLL ARG 00S 0.453608 0.897959
16 ALA ARG 0.447368 0.8125
17 2UE ARG ARG ARG 00S 0.445545 0.862745
18 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.443548 0.766667
19 ARG ASP ARG ALA ALA LYS LEU 0.443299 0.823529
20 ARG SER ARG 0.440476 0.754717
21 ALA GLN PHE SER ALA SER ALA SER ARG 0.440367 0.8
22 SER SER ARG LYS GLU TYR TYR ALA 0.440367 0.821429
23 GLU LEU ARG ARG LYS MET MET TYR MET 0.436975 0.754098
24 LYS LYS LYS 0.435897 0.765957
25 PHE LEU GLU LYS 0.434343 0.764706
26 ALA ARG TPO LYS 0.434343 0.7
27 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.431193 0.862745
28 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.430769 0.87037
29 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.430108 0.833333
30 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.428571 0.793103
31 GLY ASP GLU VAL LYS VAL PHE ARG 0.42623 0.921569
32 LYS ARG ARG LYS SEP VAL 0.425743 0.688525
33 CYS ASP PTR ALA ASN PHE LYS 0.421053 0.764706
34 ARG ARG LEU ILE PHE NH2 0.420561 0.773585
35 GLY PHE ARG PRO 0.419048 0.807018
36 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.416 0.766667
37 BP4 CYS DAR TYR PEA 0.413793 0.77193
38 ACE LYS ARG ARG LYS SEP VAL 0.409524 0.688525
39 ACE PHE LYS PHE TA2 ALA LEU ARG NH2 0.408 0.733333
40 GLU LEU LYS ARG LYS MET ILE TYR MET 0.407692 0.754098
41 DPN PRO ARG 0.403846 0.77193
42 LYS GLN LYS 0.4 0.787234
43 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.4 0.745763
Similar Ligands (3D)
Ligand no: 1; Ligand: PAC DLY DLY 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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