Receptor
PDB id Resolution Class Description Source Keywords
3AW0 2.3 Å EC: 3.4.22.69 STRUCTURE OF SARS 3CL PROTEASE WITH PEPTIDIC ALDEHYDE INHIBI 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE SER ALA VAL LEU HSV B:1;
 Valid;
 none;
 ic50 = 5.7 uM
551.645 n/a O=C(N...
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: ACE SER ALA VAL LEU HSV; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE SER ALA VAL LEU HSV 1 1
2 ACE SER ALA VAL ALC HSV 0.555556 0.857143
3 ACE SER HIS VAL ALA VAL GLU ASN ALA LEU 0.530435 0.890909
4 ACE THR VAL ALC HSV 0.504762 0.8
5 ACE LEU HIS SER TPO ALA NH2 0.481481 0.803279
6 GLY SER SER HIS HIS HIS HIS HIS 0.46875 0.785714
7 ILE GLU GLU ALA LEU GLN ILE ILE HIS SER 0.444444 0.821429
8 HIS VAL ALA VAL GLU ASN ALA LEU 0.444444 0.796296
9 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.443548 0.7
10 SER HIS VAL ALA VAL GLU ASN ALA LEU 0.442623 0.872727
11 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.412162 0.662162
12 LYS GLY HIS HIS HIS HIS HIS HIS 0.408163 0.679245
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE SER ALA VAL LEU HSV; 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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