Receptor
PDB id Resolution Class Description Source Keywords
4KT8 2.4 Å EC: 3.1.7.9 THE COMPLEX STRUCTURE OF RV3378C-Y51FY90F WITH SUBSTRATE, TP MYCOBACTERIUM TUBERCULOSIS DITERPENE SYNTHASE HYDROLASE
Ref.: STRUCTURE AND INHIBITION OF TUBERCULOSINOL SYNTHASE DECAPRENYL DIPHOSPHATE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS. J.AM.CHEM.SOC. V. 136 2892 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:302;
A:304;
A:303;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
9AX A:301;
Valid;
none;
submit data
450.443 C20 H36 O7 P2 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WQM 2.1 Å EC: 3.1.7.9 CRYSTAL STRUCTURE OF RV3378C WITH INHIBITOR BPH-629 MYCOBACTERIUM TUBERCULOSIS DITERPENE SYNTHASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE AND INHIBITION OF TUBERCULOSINOL SYNTHASE DECAPRENYL DIPHOSPHATE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS. J.AM.CHEM.SOC. V. 136 2892 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4KT8 - 9AX C20 H36 O7 P2 C[C@H]1CC=....
2 3WQM Kd = 560 nM B29 C20 H18 O8 P2 c1ccc2c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4KT8 - 9AX C20 H36 O7 P2 C[C@H]1CC=....
2 3WQM Kd = 560 nM B29 C20 H18 O8 P2 c1ccc2c(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4KT8 - 9AX C20 H36 O7 P2 C[C@H]1CC=....
2 3WQM Kd = 560 nM B29 C20 H18 O8 P2 c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9AX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 9AX 1 1
2 GPP 0.4 0.826087
Similar Ligands (3D)
Ligand no: 1; Ligand: 9AX; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WQM; Ligand: B29; 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: 3wqm.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3WQM; Ligand: B29; 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: 3wqm.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3WQM; Ligand: B29; 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: 3wqm.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3WQM; Ligand: B29; 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: 3wqm.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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