Receptor
PDB id Resolution Class Description Source Keywords
4PVV 2.5 Å EC: 2.7.1.20 MICOBACTERIAL ADENOSINE KINASE IN COMPLEX WITH INHIBITOR MYCOBACTERIUM TUBERCULOSIS ADENOSINE KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR INHIBITION OF MYCOBACTERIAL AN ADENOSINE KINASE BY 7-SUBSTITUTED 7-(HET)ARYL-7-DEA RIBONUCLEOSIDES J.MED.CHEM. V. 57 8268 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HO4 A:401;
Valid;
none;
ic50 = 0.33 uM
290.275 C13 H14 N4 O4 C#Cc1...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PVV 2.5 Å EC: 2.7.1.20 MICOBACTERIAL ADENOSINE KINASE IN COMPLEX WITH INHIBITOR MYCOBACTERIUM TUBERCULOSIS ADENOSINE KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR INHIBITION OF MYCOBACTERIAL AN ADENOSINE KINASE BY 7-SUBSTITUTED 7-(HET)ARYL-7-DEA RIBONUCLEOSIDES J.MED.CHEM. V. 57 8268 2014
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4PVV ic50 = 0.33 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
2 4O1G - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
3 2PKK - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
4 2PKM - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 2PKN - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4PVV ic50 = 0.33 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
2 4O1G - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
3 2PKK - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
4 2PKM - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 2PKN - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PVV ic50 = 0.33 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
2 4O1G - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
3 2PKK - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
4 2PKM - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 2PKN - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 3B1P - NOS C10 H12 N4 O5 c1nc2c(n1[....
7 3B1Q - NOS C10 H12 N4 O5 c1nc2c(n1[....
8 3B1R - AMP MG n/a n/a
9 3B1N - MZR C9 H13 N3 O6 c1nc(c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HO4; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 HO4 1 1
2 TO1 0.745763 0.9375
3 5ID 0.603175 0.909091
4 EKH 0.603175 0.909091
5 FTU 0.59375 0.909091
6 EKK 0.59375 0.909091
7 SGV 0.567164 0.952381
8 XYA 0.434783 0.952381
9 ADN 0.434783 0.952381
10 RAB 0.434783 0.952381
11 TBN 0.434783 0.967742
12 ZJB 0.43038 0.84507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PVV; Ligand: HO4; 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: 4pvv.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4PVV; Ligand: HO4; 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: 4pvv.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
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