Receptor
PDB id Resolution Class Description Source Keywords
5V3Y 1.98 Å EC: 2.7.7.- CRYSTAL STRUCTURE OF MTB PKS13 THIOESTERASE DOMAIN IN COMPLE INHIBITOR TAM16 MYCOBACTERIUM TUBERCULOSIS THIOESTERASE DOMAIN TAM16 COMPLEX PKS13 MYCOBACTERIUM POSYNTHASE MYCOLIC ACID CONDENSATION TB STRUCTURAL GENOMICSCONSORTIUM TBSGC ALPHA/BETA HYDROLASE THIOESTERASE-TRANSINHIBITOR COMPLEX TRANSFERASE-TRANSFERASE INHIBITOR COMPLE
Ref.: DEVELOPMENT OF A NOVEL LEAD THAT TARGETS M. TUBERCU POLYKETIDE SYNTHASE 13. CELL V. 170 249 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:1802;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
5V8 A:1801;
B:1801;
Valid;
Valid;
none;
none;
ic50 = 0.19 uM
380.437 C22 H24 N2 O4 CNC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5V3Y 1.98 Å EC: 2.7.7.- CRYSTAL STRUCTURE OF MTB PKS13 THIOESTERASE DOMAIN IN COMPLE INHIBITOR TAM16 MYCOBACTERIUM TUBERCULOSIS THIOESTERASE DOMAIN TAM16 COMPLEX PKS13 MYCOBACTERIUM POSYNTHASE MYCOLIC ACID CONDENSATION TB STRUCTURAL GENOMICSCONSORTIUM TBSGC ALPHA/BETA HYDROLASE THIOESTERASE-TRANSINHIBITOR COMPLEX TRANSFERASE-TRANSFERASE INHIBITOR COMPLE
Ref.: DEVELOPMENT OF A NOVEL LEAD THAT TARGETS M. TUBERCU POLYKETIDE SYNTHASE 13. CELL V. 170 249 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 5V3X ic50 = 0.26 uM I28 C24 H27 N O4 CCOC(=O)c1....
2 5V40 ic50 = 1.57 uM JS1 C20 H21 N O4 CCOC(=O)c1....
3 5V3Y ic50 = 0.19 uM 5V8 C22 H24 N2 O4 CNC(=O)c1c....
4 5V42 ic50 = 0.24 uM I66 C22 H23 N O4 CCOC(=O)c1....
5 5V41 ic50 = 0.71 uM J24 C22 H23 N O5 CCOC(=O)c1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 5V3X ic50 = 0.26 uM I28 C24 H27 N O4 CCOC(=O)c1....
2 5V40 ic50 = 1.57 uM JS1 C20 H21 N O4 CCOC(=O)c1....
3 5V3Y ic50 = 0.19 uM 5V8 C22 H24 N2 O4 CNC(=O)c1c....
4 5V42 ic50 = 0.24 uM I66 C22 H23 N O4 CCOC(=O)c1....
5 5V41 ic50 = 0.71 uM J24 C22 H23 N O5 CCOC(=O)c1....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 5V3X ic50 = 0.26 uM I28 C24 H27 N O4 CCOC(=O)c1....
2 5V40 ic50 = 1.57 uM JS1 C20 H21 N O4 CCOC(=O)c1....
3 5V3Y ic50 = 0.19 uM 5V8 C22 H24 N2 O4 CNC(=O)c1c....
4 5V42 ic50 = 0.24 uM I66 C22 H23 N O4 CCOC(=O)c1....
5 5V41 ic50 = 0.71 uM J24 C22 H23 N O5 CCOC(=O)c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5V8; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 5V8 1 1
2 I66 0.517241 0.770492
3 J24 0.451613 0.774194
4 I28 0.4375 0.761905
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5V3Y; Ligand: 5V8; 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: 5v3y.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5V3Y; Ligand: 5V8; 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: 5v3y.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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