Receptor
PDB id Resolution Class Description Source Keywords
5ELZ 1.8 Å EC: 2.7.1.33 STAPHYLOCOCCUS AUREUS TYPE II PANTOTHENATE KINASE IN COMPLEX PANTOTHENATE ANALOG STAPHYLOCOCCUS AUREUS PANTOTHENATE KINASE STRUCTURAL GENOMICS STRUCTURAL GENOMICCONSORTIUM SGC TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF POTENT PANTOTHENAMIDE INHIBITORS OF STAPHYLOCOCCUS AUREUS PANTOTHENATE KINASE THROUGH A SAR STUDY: INHIBITION IS DUE TO TRAPPING OF THE PRO ACS INFECT DIS. V. 2 627 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UNX A:305;
A:304;
 Invalid;
Invalid;
 none;
none;
 submit data
n/a X *
ADP 3V9 A:301;
 Valid;
 none;
 ic50 = 0.46 uM
n/a n/a
MG A:302;
 Invalid;
 none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JIC 1.4 Å EC: 2.7.1.33 STAPHYLOCOCCUS AUREUS TYPE II PANTOTHENATE KINASE IN COMPLEX PANTOTHENATE ANALOG STAPHYLOCOCCUS AUREUS (STRAIN MW2) PANTOTHENAMIDE INHIBITOR ANTIMICROBIAL TRANSFERASE-TRANSFINHIBITOR COMPLEX
Ref.: DISCOVERY OF POTENT PANTOTHENAMIDE INHIBITORS OF STAPHYLOCOCCUS AUREUS PANTOTHENATE KINASE THROUGH A SAR STUDY: INHIBITION IS DUE TO TRAPPING OF THE PRO ACS INFECT DIS. V. 2 627 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4NB4 - SH3 C18 H27 N2 O9 P CC(C)(COP(....
2 5ELZ ic50 = 0.46 uM ADP 3V9 n/a n/a
3 5JIC ic50 = 0.13 uM N7E C15 H31 N2 O8 P CC(C)(COP(....
4 2EWS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4NB4 - SH3 C18 H27 N2 O9 P CC(C)(COP(....
2 5ELZ ic50 = 0.46 uM ADP 3V9 n/a n/a
3 5JIC ic50 = 0.13 uM N7E C15 H31 N2 O8 P CC(C)(COP(....
4 2EWS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4NB4 - SH3 C18 H27 N2 O9 P CC(C)(COP(....
2 5ELZ ic50 = 0.46 uM ADP 3V9 n/a n/a
3 5JIC ic50 = 0.13 uM N7E C15 H31 N2 O8 P CC(C)(COP(....
4 2EWS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ADP 3V9; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: ADP 3V9; Similar ligands found: 1
No: Ligand Similarity coefficient
1 ADP 3V9 0.9996
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JIC; Ligand: ADP; 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: 5jic.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5JIC; Ligand: ADP; 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: 5jic.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5JIC; Ligand: N7E; 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: 5jic.bio1) has 75 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5JIC; Ligand: N7E; 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: 5jic.bio1) has 75 residues
No: Leader PDB Ligand Sequence Similarity
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