Receptor
PDB id Resolution Class Description Source Keywords
2PZI 2.4 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF PROTEIN KINASE PKNG FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH TETRAHYDROBENZOTHIOPHENE AX200 MYCOBACTERIUM TUBERCULOSIS SERINE/THREONINE-PROTEIN KINASE ATP-RECOGNITION KINASE-INHCOMPLEX RUBREDOXIN FOLD TPR DOMAIN TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE SPECIFIC INHIBITION OF PRO KINASE G, A VIRULENCE FACTOR OF MYCOBACTERIUM TUBER PROC.NATL.ACAD.SCI.USA V. 104 12151 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AXX A:753;
B:752;
Valid;
Valid;
none;
none;
ic50 = 3 uM
264.343 C13 H16 N2 O2 S C1CCc...
CD A:752;
B:751;
Invalid;
Invalid;
none;
none;
submit data
112.411 Cd [Cd+2...
CL A:751;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GOL A:754;
A:755;
A:756;
A:757;
B:753;
B:754;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PZI 2.4 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF PROTEIN KINASE PKNG FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH TETRAHYDROBENZOTHIOPHENE AX200 MYCOBACTERIUM TUBERCULOSIS SERINE/THREONINE-PROTEIN KINASE ATP-RECOGNITION KINASE-INHCOMPLEX RUBREDOXIN FOLD TPR DOMAIN TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE SPECIFIC INHIBITION OF PRO KINASE G, A VIRULENCE FACTOR OF MYCOBACTERIUM TUBER PROC.NATL.ACAD.SCI.USA V. 104 12151 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 2PZI ic50 = 3 uM AXX C13 H16 N2 O2 S C1CCc2c(c(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 2PZI ic50 = 3 uM AXX C13 H16 N2 O2 S C1CCc2c(c(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 2PZI ic50 = 3 uM AXX C13 H16 N2 O2 S C1CCc2c(c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AXX; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 AXX 1 1
2 8SR 0.461538 0.608696
3 O28 0.4375 0.617647
4 K01 0.410256 0.684211
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PZI; Ligand: AXX; 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: 2pzi.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2PZI; Ligand: AXX; 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: 2pzi.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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