Receptor
PDB id Resolution Class Description Source Keywords
1UK4 2.5 Å EC: 3.4.22.69 CRYSTAL STRUCTURE OF SARS CORONAVIRUS MAIN PROTEINASE (3CLPRO) COMPLEXED WITH AN INHIBITOR SARS CORONAVIRUS ANTI-PARALLEL B-BARREL ANTI-PARALLEL A-HELICES AN INHIBITOR HYDROLASE
Ref.: THE CRYSTAL STRUCTURES OF SEVERE ACUTE RESPIRATORY SYNDROME VIRUS MAIN PROTEASE AND ITS COMPLEX WITH AN INHIBITOR PROC.NATL.ACAD.SCI.USA V. 100 13190 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASN SER THR LEU GLN G:1;
K:1;
 Valid;
Valid;
 none;
none;
 submit data
561.593 n/a O=C([...
ASN SER THR LEU GLN ATO H:1;
 Invalid;
 none;
 submit data
n/a n/a
ATO A:1006;
 Invalid;
 none;
 submit data
92.524 C3 H5 Cl O CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AVZ 2.46 Å EC: 3.4.22.69 STRUCTURE OF SARS 3CL PROTEASE WITH PEPTIDIC ALDEHYDE INHIBI CONTAINING CYCLOHEXYL SIDE CHAIN SARS CORONAVIRUS HYDROLASE PROTEINASE CONVERTING DESIGNED INHIBITOR HYDROLAHYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS, AND EVALUATION O PEPTIDE-MIMETIC SARS 3CL PROTEASE INHIBITORS. J.MED.CHEM. V. 54 7962 2011
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4TWW ic50 = 63 uM 3A7 C23 H29 Br N4 O2 c1cc(ccc1C....
2 4WY3 ic50 = 240 uM 3X5 C29 H34 N4 O2 c1ccc(cc1)....
3 3AW0 ic50 = 5.7 uM ACE SER ALA VAL LEU HSV n/a n/a
4 2GZ7 ic50 = 0.3 uM D3F C14 H7 Cl2 F3 N2 O6 S Cc1cc(c(cc....
5 4MDS ic50 = 6.2 uM 23H C28 H33 N7 O3 CCC(C)(C)N....
6 2QIQ ic50 = 80 uM CYV C32 H54 N4 O9 CCOC(=O)CC....
7 6M2N Kd = 4.03 uM 3WL C15 H10 O5 c1ccc(cc1)....
8 3V3M ic50 = 4.8 uM 0EN C26 H31 N3 O3 CC(C)(C)c1....
9 3AVZ ic50 = 65 nM ACE SER ALA VAL ALC HSV n/a n/a
10 2Z94 - TLD C7 H8 S2 Cc1ccc(c(c....
11 3ATW ic50 = 98 nM ACE THR VAL ALC HSV n/a n/a
12 2GZ8 ic50 = 3 uM F3F C16 H8 F3 N3 O2 S c1ccc(cc1)....
13 1UK4 - ASN SER THR LEU GLN n/a n/a
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4TWW ic50 = 63 uM 3A7 C23 H29 Br N4 O2 c1cc(ccc1C....
2 4WY3 ic50 = 240 uM 3X5 C29 H34 N4 O2 c1ccc(cc1)....
3 3AW0 ic50 = 5.7 uM ACE SER ALA VAL LEU HSV n/a n/a
4 2GZ7 ic50 = 0.3 uM D3F C14 H7 Cl2 F3 N2 O6 S Cc1cc(c(cc....
5 4MDS ic50 = 6.2 uM 23H C28 H33 N7 O3 CCC(C)(C)N....
6 2QIQ ic50 = 80 uM CYV C32 H54 N4 O9 CCOC(=O)CC....
7 6M2N Kd = 4.03 uM 3WL C15 H10 O5 c1ccc(cc1)....
8 3V3M ic50 = 4.8 uM 0EN C26 H31 N3 O3 CC(C)(C)c1....
9 3AVZ ic50 = 65 nM ACE SER ALA VAL ALC HSV n/a n/a
10 2Z94 - TLD C7 H8 S2 Cc1ccc(c(c....
11 3ATW ic50 = 98 nM ACE THR VAL ALC HSV n/a n/a
12 2GZ8 ic50 = 3 uM F3F C16 H8 F3 N3 O2 S c1ccc(cc1)....
13 1UK4 - ASN SER THR LEU GLN n/a n/a
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4TWW ic50 = 63 uM 3A7 C23 H29 Br N4 O2 c1cc(ccc1C....
2 4WY3 ic50 = 240 uM 3X5 C29 H34 N4 O2 c1ccc(cc1)....
3 3AW0 ic50 = 5.7 uM ACE SER ALA VAL LEU HSV n/a n/a
4 2GZ7 ic50 = 0.3 uM D3F C14 H7 Cl2 F3 N2 O6 S Cc1cc(c(cc....
5 4MDS ic50 = 6.2 uM 23H C28 H33 N7 O3 CCC(C)(C)N....
6 2QIQ ic50 = 80 uM CYV C32 H54 N4 O9 CCOC(=O)CC....
7 6M2N Kd = 4.03 uM 3WL C15 H10 O5 c1ccc(cc1)....
8 3V3M ic50 = 4.8 uM 0EN C26 H31 N3 O3 CC(C)(C)c1....
9 3AVZ ic50 = 65 nM ACE SER ALA VAL ALC HSV n/a n/a
10 2Z94 - TLD C7 H8 S2 Cc1ccc(c(c....
11 3ATW ic50 = 98 nM ACE THR VAL ALC HSV n/a n/a
12 2GZ8 ic50 = 3 uM F3F C16 H8 F3 N3 O2 S c1ccc(cc1)....
13 1UK4 - ASN SER THR LEU GLN n/a n/a
14 4YLU - R30 C22 H21 N5 O2 S CCC(=O)Nc1....
15 4YOG ic50 = 1.8 uM 4F5 C26 H28 N6 O3 S CC(=O)Nc1c....
16 4YOI ic50 = 0.33 uM 4F4 C24 H19 N5 O2 S2 c1ccc2c(c1....
17 4YOJ ic50 = 0.41 uM RFM C26 H21 N5 O2 S c1ccc(cc1)....
18 2ZU2 - DTZ H2 S2 Zn S[Zn]S
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASN SER THR LEU GLN; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 ASN SER THR LEU GLN 1 1
2 ACE ASP LEU GLN THR SER ILE 0.548387 0.914894
3 ACE GLN LEU VAL THR SER LEU 0.52809 0.934783
4 LYS GLN THR SER VAL 0.52439 0.933333
5 LYS LEU VAL GLN LEU LEU THR THR THR 0.5 0.875
6 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.495146 0.877551
7 SER LEU ALA ASN THR VAL ALA THR LEU 0.479592 0.977273
8 ASN ARG LEU LEU LEU THR GLY 0.46875 0.811321
9 LEU ALA SER LEU GLU SER GLN SER 0.457447 0.913043
10 SER THR SER ALA 0.455696 0.886364
11 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.452991 0.7
12 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.45283 0.777778
13 GLU ALA THR GLN LEU MET ASN 0.451923 0.8
14 ASN LEU VAL PRO SER VAL ALA THR VAL 0.447368 0.733333
15 LEU LYS THR LYS LEU LEU 0.445652 0.816327
16 ALA SER ASN GLU ASN MET GLU THR MET 0.444444 0.843137
17 SER GLY ILE PHE LEU GLU THR SER 0.443396 0.877551
18 LYS THR LYS LEU LEU 0.43956 0.816327
19 ALA ARG THR MLY GLN 0.435644 0.66129
20 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.435185 0.759259
21 ASP GLU THR ASN LEU 0.43299 0.891304
22 ALA SER ASN GLU ASN ALA GLU THR MET 0.428571 0.843137
23 SER LEU SER GLN SER LEU SER GLN SER 0.428571 0.891304
24 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.427481 0.716667
25 ALA SER ASN GLU ASP MET GLU THR MET 0.427184 0.843137
26 GLU ALA GLN THR ARG LEU 0.425926 0.773585
27 ASN ARG LEU MET LEU THR GLY 0.424528 0.754386
28 SER LEU PHE ASN THR VAL ALA THR LEU 0.421053 0.914894
29 SER LEU TYR ASN THR VAL ALA THR LEU 0.421053 0.86
30 ALA SER ASN GLU ASN ILE GLU THR MET 0.420561 0.826923
31 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.417476 0.86
32 SER LEU TYR ASN VAL VAL ALA THR LEU 0.417391 0.86
33 ASN LEU VAL PRW MET VAL ALA THR VAL 0.417391 0.843137
34 HIS LYS LEU VAL GLN LEU LEU THR THR THR 0.413793 0.741379
35 THR ARG ARG GLU THR GLN LEU 0.413462 0.777778
36 GLU ASN LEU TYR PHE GLN 0.412844 0.722222
37 ASN LEU LEU GLN LYS LYS 0.412371 0.755102
38 ASN LEU VAL PRO THR VAL ALA THR VAL 0.412281 0.7
39 ASN VAL LEU GLY PHE THR GLN 0.411765 0.765957
40 SER LEU LYS LEU MET THR THR VAL 0.411765 0.807692
41 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.410072 0.651515
42 PHE LEU SER THR LYS 0.409524 0.803922
43 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.408696 0.7
44 GLY ILE ILE ASN THR LEU 0.408602 0.893617
45 THR LEU ILE ASP LEU THR GLU LEU ILE 0.407767 0.869565
46 THR PRO GLN ASP LEU ASN THR MET LEU 0.406504 0.646154
47 SER LEU TYR ASN THR ILE ALA THR LEU 0.405172 0.826923
48 SER ALA ASN SER PHE THR LEU ILE GLY GLU 0.403226 0.843137
49 THR ILE THR SER 0.402439 0.869565
50 CYS THR GLU LEU LYS LEU SER ASP TYR 0.401639 0.781818
51 ASN LEU LNT GLN ILE 0.4 0.854167
52 ACE ILE GLU SER THR GLU ILE 0.4 0.87234
53 GLN ARG SER THR SEP THR 0.4 0.683333
54 SER LEU TYR LEU THR VAL ALA THR LEU 0.4 0.82
55 ASN ARG PRO ILE LEU SER LEU 0.4 0.641791
Similar Ligands (3D)
Ligand no: 1; Ligand: ASN SER THR LEU GLN; 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 : 3AVZ; Ligand: ACE SER ALA VAL ALC HSV; 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: 3avz.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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