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Receptor
PDB id Resolution Class Description Source Keywords
4ovz 2.5 Å EC: 4.22.69 X-RAY STRUCTURAL AND BIOLOGICAL EVALUATION OF A SERIES OF PO HIGHLY SELECTIVE INHIBITORS OF HUMAN CORONAVIRUS PAPAIN-LIKP ROTEASES SARS CORONAVIRUS COV CORONAVIRUS HCOV HUMAN CORONAVIRUS SARS SEVERE ACUTRESPIRATORY SYNDROME MERS MIDDLE EAST RESPIRATORY SYNDROMPROTEASE INHIBITOR COMPLEX DUB DEUBIQUITINATING ENZYME HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: X-RAY STRUCTURAL AND BIOLOGICAL EVALUATION OF A SER POTENT AND HIGHLY SELECTIVE INHIBITORS OF HUMAN COR PAPAIN-LIKE PROTEASES. J.MED.CHEM. V. 57 2393 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS B:905;
B:907;
B:904;
B:906;
A:903;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
P85 B:902;
A:902;
Valid;
Valid;
none;
none;
ic50 = 0.49 uM
390.493 C25 H27 F N2 O C[C@H...
ZN A:901;
B:901;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
NA B:903;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OVZ 2.5 Å EC: 4.22.69 X-RAY STRUCTURAL AND BIOLOGICAL EVALUATION OF A SERIES OF PO HIGHLY SELECTIVE INHIBITORS OF HUMAN CORONAVIRUS PAPAIN-LIKP ROTEASES SARS CORONAVIRUS COV CORONAVIRUS HCOV HUMAN CORONAVIRUS SARS SEVERE ACUTRESPIRATORY SYNDROME MERS MIDDLE EAST RESPIRATORY SYNDROMPROTEASE INHIBITOR COMPLEX DUB DEUBIQUITINATING ENZYME HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: X-RAY STRUCTURAL AND BIOLOGICAL EVALUATION OF A SER POTENT AND HIGHLY SELECTIVE INHIBITORS OF HUMAN COR PAPAIN-LIKE PROTEASES. J.MED.CHEM. V. 57 2393 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4OVZ ic50 = 0.49 uM P85 C25 H27 F N2 O C[C@H](c1c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4OVZ ic50 = 0.49 uM P85 C25 H27 F N2 O C[C@H](c1c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4OVZ ic50 = 0.49 uM P85 C25 H27 F N2 O C[C@H](c1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P85; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 P85 1 1
2 S88 0.753086 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OVZ; Ligand: P85; Similar sites found with APoc: 47
This union binding pocket(no: 1) in the query (biounit: 4ovz.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2PHN GDP None
2 6IIL A8F 1.26582
3 3AJM 4IP 1.87793
4 2YYE APC 1.89873
5 1RYI GOA 2.21519
6 1RYI FAD 2.21519
7 6F3M NAD 2.21519
8 1NLI ADE 2.41935
9 4DXD 9PC 2.53165
10 3OTX AP5 2.8481
11 3GGO ENO 2.86624
12 3GGO NAI 2.86624
13 3NC9 TR3 2.8754
14 4O0L NDP 2.90909
15 2HW1 ANP 3.02013
16 4PFC 2QX 3.16456
17 4JNA FAD 3.16456
18 5GUD NDP 3.16456
19 5GUD 2IT 3.16456
20 3ZLB ANP 3.16456
21 2WK1 SAH 3.19149
22 5F5N NAD 3.80623
23 4HXY NDP 3.88128
24 2X7I CIT 3.8961
25 3TD3 GLY 4.06504
26 2ABS ACP 4.11392
27 3H9E NAD 4.11392
28 3U40 ADN 4.13223
29 5G5W R8C 4.28571
30 4H6U ACO 4.5
31 1XCL SAH 4.68085
32 2I0K FAD 4.74684
33 2CNT COA 5
34 1FDQ HXA 6.10687
35 3MDV CL6 6.32911
36 4P5Z Q7M 6.32911
37 1IK4 PGH 7.23684
38 3C88 ARG ARG GLY CYS NH2 7.27848
39 4D57 ARG AMP 7.27848
40 1Z2I NAD 7.59494
41 3DCM SAM 7.8125
42 4X9D U5P 8.4507
43 2IVF MD1 9.17722
44 2VVM FAD 10.443
45 5FII PHE 10.7843
46 5TZJ UD1 12.3418
47 1D9I 00P 15.9722
Pocket No.: 2; Query (leader) PDB : 4OVZ; Ligand: P85; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 4ovz.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3C1X CKK 1.58228
2 1Y60 H4M 2.36686
3 3A7R LAQ 2.53165
4 2DKH FAD 3.79747
5 1EZ0 NAP 4.74684
6 4F9C 0SX 4.74684
7 3SIG AR6 5.41516
8 4MSG 2C6 5.52995
9 2XVD AS6 7.28477
10 3C3N FMN 7.37179
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