Receptor
PDB id Resolution Class Description Source Keywords
3RE4 2 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF ARCHAEOGLOBUS FULGIDUS RIO1 KINASE BOUN TOYOCAMYCIN. ARCHAEOGLOBUS FULGIDUS ATYPICAL KINASE TRANSFERASE-ANTIBIOTIC COMPLEX
Ref.: INTERACTION OF RIO1 KINASE WITH TOYOCAMYCIN REVEALS CONFORMATIONAL SWITCH THAT CONTROLS OLIGOMERIC STAT CATALYTIC ACTIVITY. PLOS ONE V. 7 37371 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TO1 A:259;
B:259;
Valid;
Valid;
none;
none;
Kd ~ 40 nM
291.263 C12 H13 N5 O4 c1c(c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RE4 2 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF ARCHAEOGLOBUS FULGIDUS RIO1 KINASE BOUN TOYOCAMYCIN. ARCHAEOGLOBUS FULGIDUS ATYPICAL KINASE TRANSFERASE-ANTIBIOTIC COMPLEX
Ref.: INTERACTION OF RIO1 KINASE WITH TOYOCAMYCIN REVEALS CONFORMATIONAL SWITCH THAT CONTROLS OLIGOMERIC STAT CATALYTIC ACTIVITY. PLOS ONE V. 7 37371 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 125 families.
1 1ZTF - XYA C10 H13 N5 O4 c1nc(c2c(n....
2 4JIN - 1L7 C16 H13 N3 O c1ccc(cc1)....
3 3RE4 Kd ~ 40 nM TO1 C12 H13 N5 O4 c1c(c2c(nc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 95 families.
1 1ZTF - XYA C10 H13 N5 O4 c1nc(c2c(n....
2 4JIN - 1L7 C16 H13 N3 O c1ccc(cc1)....
3 3RE4 Kd ~ 40 nM TO1 C12 H13 N5 O4 c1c(c2c(nc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 63 families.
1 1ZTF - XYA C10 H13 N5 O4 c1nc(c2c(n....
2 4JIN - 1L7 C16 H13 N3 O c1ccc(cc1)....
3 3RE4 Kd ~ 40 nM TO1 C12 H13 N5 O4 c1c(c2c(nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TO1; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 TO1 1 1
2 HO4 0.745763 0.9375
3 5ID 0.612903 0.909091
4 EKH 0.612903 0.909091
5 FTU 0.603175 0.909091
6 EKK 0.603175 0.909091
7 SGV 0.575758 0.952381
8 ADN 0.462687 0.952381
9 RAB 0.462687 0.952381
10 XYA 0.462687 0.952381
11 TBN 0.441176 0.967742
12 ZJB 0.435897 0.871429
13 7CI 0.434211 0.923077
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RE4; Ligand: TO1; 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: 3re4.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3RE4; Ligand: TO1; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 3re4.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1JPA ANP 5.81395
2 2PYW ADP 7.36434
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