Receptor
PDB id Resolution Class Description Source Keywords
5J47 1.99 Å EC: 3.6.4.- THE X-RAY STRUCTURE OF INHIBITOR BOUND TO JCV HELICASE JC POLYOMAVIRUS HELICASE HEXAMER ZN ATP HYDROLASE-INHIBITOR COMPLEX
Ref.: FRAGMENT-BASED DISCOVERY OF DUAL JC VIRUS AND BK VI HELICASE INHIBITORS. J.MED.CHEM. V. 59 7138 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6JJ A:703;
 Valid;
 none;
 ic50 = 4.9 uM
294.331 C15 H10 N4 O S c1ccc...
ZN A:701;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
MES A:702;
 Invalid;
 none;
 submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5J47 1.99 Å EC: 3.6.4.- THE X-RAY STRUCTURE OF INHIBITOR BOUND TO JCV HELICASE JC POLYOMAVIRUS HELICASE HEXAMER ZN ATP HYDROLASE-INHIBITOR COMPLEX
Ref.: FRAGMENT-BASED DISCOVERY OF DUAL JC VIRUS AND BK VI HELICASE INHIBITORS. J.MED.CHEM. V. 59 7138 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5J47 ic50 = 4.9 uM 6JJ C15 H10 N4 O S c1ccc(cc1)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 44 families.
1 5J47 ic50 = 4.9 uM 6JJ C15 H10 N4 O S c1ccc(cc1)....
2 1SVM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1SVL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 5J47 ic50 = 4.9 uM 6JJ C15 H10 N4 O S c1ccc(cc1)....
2 1SVM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1SVL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6JJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6JJ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 6JJ; Similar ligands found: 64
No: Ligand Similarity coefficient
1 36I 0.9275
2 GRZ 0.9090
3 VRV 0.9087
4 5F3 0.9085
5 S3O 0.9080
6 PZB 0.9073
7 3RH 0.9028
8 CBT 0.9005
9 362 0.8995
10 K8W 0.8980
11 6HW 0.8959
12 43L 0.8945
13 UI2 0.8942
14 FX5 0.8940
15 5SB 0.8907
16 P1T 0.8905
17 VKE 0.8901
18 C9Q 0.8899
19 4RV 0.8899
20 ZRM 0.8870
21 VVQ 0.8868
22 S0K 0.8859
23 4UB 0.8828
24 ROL 0.8815
25 FG8 0.8809
26 07U 0.8797
27 4R0 0.8785
28 8HH 0.8775
29 4QX 0.8768
30 ET 0.8761
31 66P 0.8757
32 JYM 0.8752
33 4PX 0.8742
34 50R 0.8740
35 L32 0.8737
36 9XZ 0.8731
37 RVA 0.8728
38 T1D 0.8704
39 BN1 0.8704
40 FOY 0.8690
41 EOK 0.8688
42 L47 0.8688
43 2HW 0.8686
44 Q17 0.8683
45 KM2 0.8676
46 2XY 0.8669
47 6HV 0.8656
48 PP3 0.8655
49 UMP 0.8652
50 VI 0.8633
51 JDQ 0.8631
52 HM5 0.8621
53 UNM 0.8617
54 PDA 0.8617
55 GDK 0.8610
56 0SX 0.8603
57 DCS 0.8593
58 U 0.8586
59 96X 0.8572
60 25Q 0.8561
61 9ZS 0.8560
62 LZL 0.8553
63 Q8D 0.8522
64 49K 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5J47; Ligand: 6JJ; 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: 5j47.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5J47; Ligand: 6JJ; 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: 5j47.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5J47; Ligand: 6JJ; 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: 5j47.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5J47; Ligand: 6JJ; 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: 5j47.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5J47; Ligand: 6JJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5j47.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5J47; Ligand: 6JJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5j47.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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