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: 27
This union binding pocket(no: 1) in the query (biounit: 4ovz.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PHN GDP 0.01952 0.41638 None
2 1NLI ADE 0.02249 0.40493 2.41935
3 3OTX AP5 0.01057 0.43917 2.8481
4 3GGO NAI 0.04945 0.4044 2.86624
5 3GGO ENO 0.04945 0.4044 2.86624
6 3NC9 TR3 0.03117 0.41797 2.8754
7 2HW1 ANP 0.01242 0.42 3.02013
8 4PFC 2QX 0.006773 0.43784 3.16456
9 4JNA FAD 0.01481 0.42651 3.16456
10 3ZLB ANP 0.03041 0.40345 3.16456
11 2WK1 SAH 0.01474 0.41309 3.19149
12 4HXY NDP 0.04081 0.40812 3.88128
13 2X7I CIT 0.01022 0.41502 3.8961
14 3TD3 GLY 0.003821 0.43593 4.06504
15 2ABS ACP 0.01302 0.43715 4.11392
16 3H9E NAD 0.01698 0.43078 4.11392
17 3U40 ADN 0.02179 0.40009 4.13223
18 4H6U ACO 0.01615 0.41373 4.5
19 2CNT COA 0.03519 0.40029 5
20 1FDQ HXA 0.03049 0.40956 6.10687
21 3MDV CL6 0.03723 0.40625 6.32911
22 2XVD AS6 0.03651 0.4028 7.28477
23 3DCM SAM 0.02439 0.40434 7.8125
24 2IVF MD1 0.004879 0.4587 9.17722
25 2VVM FAD 0.0497 0.4067 10.443
26 5FII PHE 0.005631 0.41676 10.7843
27 1D9I 00P 0.03213 0.40552 15.9722
Pocket No.: 2; Query (leader) PDB : 4OVZ; Ligand: P85; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 4ovz.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YEF 4CQ 0.02227 0.41592 None
2 3C1X CKK 0.02703 0.40466 1.58228
3 3A7R LAQ 0.01594 0.42852 2.53165
4 2DKH FAD 0.04854 0.40356 3.79747
5 1EZ0 NAP 0.02046 0.41603 4.74684
6 4F9C 0SX 0.02067 0.40449 4.74684
7 4MSG 2C6 0.03677 0.40127 5.52995
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