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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 1443 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 4 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 with APoc: 61
This union binding pocket(no: 1) in the query (biounit: 4ylu.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 0.896861
2 2ZUX RAM 1.63399
3 3A16 PXO 1.96078
4 5GVR LMR 2.13675
5 1PQ7 ARG 2.23214
6 4NFE BEN 2.53165
7 1IAU ACE ILE GLU PRO ASJ 2.64317
8 6BQK Z1E 2.73973
9 1FIW PBZ 2.75862
10 1SL3 170 3.13589
11 2OUA AES 3.19149
12 5JWI ARG GLU 3.26797
13 3WOL VAL TYR 3.26797
14 6B74 BEN 3.29218
15 1TMT DPN PRO ARG 3.4749
16 1A2C 34H LEU PRJ OAR 3.4749
17 3VXE DPN PRO ARG 3.4749
18 1NZQ 162 3.4749
19 1O0D 163 3.4749
20 2A2X NA9 3.4749
21 2FEQ 34P 3.4749
22 2ANK N12 3.4749
23 2FES 3SP 3.4749
24 1OYT FSN 3.4749
25 1EB1 ZAL PRO MMO 3.50195
26 4AX9 N5N 3.50195
27 2ANM CDO 3.50195
28 2CN0 F25 3.50195
29 3MMG GLU THR VAL ARG PHE GLN SER ASP 3.73444
30 1HPG BOC ALA ALA PRO GLU 3.74332
31 5U97 PIT 3.92157
32 3SUD SUE 3.94089
33 2AIQ BEN 4.329
34 1RTF BEN 4.36508
35 2BDG PBZ 4.4843
36 2Y7P SAL 4.58716
37 1GJC 130 4.74308
38 1SQA UI1 4.89796
39 4SGA ACE PRO ALA PRO PHE 4.97238
40 3N7O N7O 5.75221
41 4ISS TAR 6.20915
42 2ANY BAM 6.22407
43 1T32 OHH 6.25
44 1A0J BEN 6.72646
45 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 6.72646
46 5WB6 9ZM 6.96721
47 1RIW OSC 7.61905
48 5A8Y VBM 7.79817
49 4O97 NTX 7.88382
50 1ETS MID 8.88031
51 2P8O BVA 9.27835
52 4BTI 7R9 9.375
53 2B7D C1B 9.84252
54 5L2Z 70C 9.84252
55 2EC9 24X 10.6667
56 2PKA BEN 21.25
57 2XYA 7L4 23.0769
58 2XCF BBQ 26.087
59 3KEE 30B 26.087
60 5Q0F 9FA 27.7778
61 3P8N L4T 35.2941
Pocket No.: 2; Query (leader) PDB : 4YLU; Ligand: R30; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 4ylu.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1D9I 00P 3.125
2 1C4V IH2 3.4749
3 1P7W PRO ALA PRO PHE ALA SER ALA 5.73477
4 4D8N 0HM 6.72646
5 1BHX R56 7.61905
6 2H9E DTY ILE ARG LEU LPD 7.72532
Pocket No.: 3; Query (leader) PDB : 4YLU; Ligand: R30; Similar sites found with APoc: 7
This union binding pocket(no: 3) in the query (biounit: 4ylu.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3PPQ CHT 0.653595
2 5X20 AOT 2.61438
3 1H82 FAD 3.92157
4 1H82 GZZ 3.92157
5 1NME 159 4.34783
6 4TVD BGC 4.57516
7 1NU4 MLA 6.18557
Pocket No.: 4; Query (leader) PDB : 4YLU; Ligand: R30; Similar sites found with APoc: 7
This union binding pocket(no: 4) in the query (biounit: 4ylu.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5ZFI 9C9 3.125
2 2OQ5 BEN 3.87931
3 5H4S RAM 4.57746
4 1XUJ BOZ 4.93274
5 5EGM 5NY 6.45161
6 1O5E 132 7.05882
7 1QPB PYM 10.7843
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