Receptor
PDB id Resolution Class Description Source Keywords
4YLU 2.1 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF MERS-COV NSP5 PROTEASE BOUND WITH A NON-C INHIBITOR MIDDLE EAST RESPIRATORY SYNDROME CORONORGANISM_TAXID: 1335626 PROTEASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: LIGAND-INDUCED DIMERIZATION OF MIDDLE EAST RESPIRAT SYNDROME (MERS) CORONAVIRUS NSP5 PROTEASE (3CLPRO): IMPLICATIONS FOR NSP5 REGULATION AND THE DEVELOPMEN ANTIVIRALS. J.BIOL.CHEM. V. 290 19403 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT C:402;
A:402;
A:403;
D:402;
B:403;
B:402;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
R30 A:401;
D:401;
B:401;
C:401;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
419.499 C22 H21 N5 O2 S CCC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YLU 2.1 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF MERS-COV NSP5 PROTEASE BOUND WITH A NON-C INHIBITOR MIDDLE EAST RESPIRATORY SYNDROME CORONORGANISM_TAXID: 1335626 PROTEASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: LIGAND-INDUCED DIMERIZATION OF MIDDLE EAST RESPIRAT SYNDROME (MERS) CORONAVIRUS NSP5 PROTEASE (3CLPRO): IMPLICATIONS FOR NSP5 REGULATION AND THE DEVELOPMEN ANTIVIRALS. J.BIOL.CHEM. V. 290 19403 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4YLU - R30 C22 H21 N5 O2 S CCC(=O)Nc1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4YLU - R30 C22 H21 N5 O2 S CCC(=O)Nc1....
2 4YOG ic50 = 1.8 uM 4F5 C26 H28 N6 O3 S CC(=O)Nc1c....
3 4YOI ic50 = 0.33 uM 4F4 C24 H19 N5 O2 S2 c1ccc2c(c1....
4 4YOJ ic50 = 0.41 uM RFM C26 H21 N5 O2 S c1ccc(cc1)....
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: R30; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 R30 1 1
2 RFM 0.764045 0.946429
3 4F4 0.755556 0.929825
4 4F5 0.476636 0.854839
5 23H 0.401709 0.80303
Similar Ligands (3D)
Ligand no: 1; Ligand: R30; 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 : 4YLU; Ligand: R30; 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: 4ylu.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4YLU; Ligand: R30; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ylu.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4YLU; Ligand: R30; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ylu.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4YLU; Ligand: R30; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ylu.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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