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 1256 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 5 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 (17)
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 HSO 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 3V3M ic50 = 4.8 uM 0EN C26 H31 N3 O3 CC(C)(C)c1....
8 3AVZ ic50 = 65 nM ACE SER ALA VAL ALC HSO n/a n/a
9 2Z94 - TLD C7 H8 S2 Cc1ccc(c(c....
10 3ATW ic50 = 98 nM ACE THR VAL ALC HSO n/a n/a
11 2GZ8 ic50 = 3 uM F3F C16 H8 F3 N3 O2 S c1ccc(cc1)....
12 1UK4 - ASN SER THR LEU GLN n/a n/a
13 4YLU - R30 C22 H21 N5 O2 S CCC(=O)Nc1....
14 4YOG ic50 = 1.8 uM 4F5 C26 H28 N6 O3 S CC(=O)Nc1c....
15 4YOI ic50 = 0.33 uM 4F4 C24 H19 N5 O2 S2 c1ccc2c(c1....
16 4YOJ ic50 = 0.41 uM RFM C26 H21 N5 O2 S c1ccc(cc1)....
17 2ZU2 - DTZ H2 S2 Zn S[Zn]S
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YLU; Ligand: R30; Similar sites found: 35
This union binding pocket(no: 1) in the query (biounit: 4ylu.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OSS BEN 0.02191 0.40166 0.896861
2 3A16 PXO 0.01504 0.41506 1.96078
3 5GVR LMR 0.001745 0.44674 2.13675
4 1PQ7 ARG 0.00854 0.4014 2.23214
5 4NFE BEN 0.004305 0.44048 2.53165
6 1IAU ACE ILE GLU PRO ASJ 0.008498 0.4015 2.64317
7 4NWK 2R8 0.005359 0.41415 2.73973
8 1SL3 170 0.003377 0.42312 3.13589
9 2OUA AES 0.00001779 0.4167 3.19149
10 5JWI ARG GLU 0.001237 0.4345 3.26797
11 1TMT DPN PRO ARG 0.0004519 0.45585 3.4749
12 3UTU 1TS 0.003299 0.43819 3.4749
13 3VXE DPN PRO ARG 0.0006516 0.43272 3.4749
14 1NZQ 162 0.003554 0.41451 3.4749
15 1O0D 163 0.005735 0.40543 3.4749
16 2A2X NA9 0.004525 0.40413 3.4749
17 2FEQ 34P 0.006169 0.40404 3.4749
18 2FES 3SP 0.006387 0.40338 3.4749
19 1OYT FSN 0.003943 0.40305 3.4749
20 2ANM CDO 0.002043 0.43632 3.50195
21 2CN0 F25 0.004017 0.40812 3.50195
22 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.00003547 0.51967 3.73444
23 1HPG BOC ALA ALA PRO GLU 0.0002428 0.4814 3.74332
24 2AIQ BEN 0.001667 0.45836 4.329
25 1SQA UI1 0.0009548 0.46332 4.89796
26 4SGA ACE PRO ALA PRO PHE 0.0009934 0.44783 4.97238
27 4ISS TAR 0.0275 0.40085 6.20915
28 1T32 OHH 0.004486 0.4139 6.25
29 5A8Y VBM 0.002991 0.41983 7.79817
30 2P8O BVA 0.003415 0.41526 9.27835
31 4BTI 7R9 0.009042 0.40054 9.375
32 5L2Z 70C 0.0186 0.4041 9.84252
33 2XCF BBQ 0.002686 0.41981 26.087
34 3KEE 30B 0.003813 0.41714 26.087
35 3P8N L4T 0.005256 0.40708 35.2941
Pocket No.: 2; Query (leader) PDB : 4YLU; Ligand: R30; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4YLU; Ligand: R30; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 4ylu.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ANK N12 0.00355 0.40844 3.4749
2 1NU4 MLA 0.01537 0.40754 6.18557
3 4D8N 0HM 0.009002 0.40062 6.72646
4 1BHX R56 0.003917 0.41266 7.61905
Pocket No.: 4; Query (leader) PDB : 4YLU; Ligand: R30; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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