Receptor
PDB id Resolution Class Description Source Keywords
4GSU 2 Å EC: 3.-.-.- STRUCTURAL BASIS FOR THE INHIBITION OF MYCOBACTERIUM TUBERCU TRANSPEPTIDASE BY MEROPENEM, A DRUG EFFECTIVE AGAINST EXTEND RUG-RESISTANT STRAINS MYCOBACTERIUM TUBERCULOSIS LD-TRANSPEPTIDASE TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE INHIBITION OF MYCOBACTERIU TUBERCULOSIS L,D-TRANSPEPTIDASE BY MEROPENEM, A DRU EFFECTIVE AGAINST EXTENSIVELY DRUG-RESISTANT STRAIN ACTA CRYSTALLOGR.,SECT.D V. 69 420 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DWZ A:501;
B:501;
 Valid;
Valid;
 none;
none;
 submit data
385.478 C17 H27 N3 O5 S C[C@H...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TUR 1.72 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF M. TUBERCULOSIS LD-TRANSPEPTIDASE TYPE COMPLEXED WITH A PEPTIDOGLYCAN FRAGMENT MYCOBACTERIUM TUBERCULOSIS PROTEIN-PEPTIDOGLYCAN COMPLEX PEPTIDOGLYCAN BINDING PROTEIN
Ref.: TARGETING THE CELL WALL OF MYCOBACTERIUM TUBERCULOS STRUCTURE AND MECHANISM OF L,D-TRANSPEPTIDASE 2. STRUCTURE V. 20 2103 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 4GSU - DWZ C17 H27 N3 O5 S C[C@H]1[C@....
2 3TUR - 6CL C7 H15 N2 O4 C(C[C@H](C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 4GSU - DWZ C17 H27 N3 O5 S C[C@H]1[C@....
2 3TUR - 6CL C7 H15 N2 O4 C(C[C@H](C....
3 5DVP - POA C2 H5 O4 P C(C=O)P(=O....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4GSU - DWZ C17 H27 N3 O5 S C[C@H]1[C@....
2 3TUR - 6CL C7 H15 N2 O4 C(C[C@H](C....
3 5DVP - POA C2 H5 O4 P C(C=O)P(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DWZ; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 DWZ 1 1
2 LMP 0.714286 0.964912
3 DRW 0.597701 0.626667
4 MER 0.483146 0.883333
Similar Ligands (3D)
Ligand no: 1; Ligand: DWZ; 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 : 3TUR; Ligand: DGL; 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: 3tur.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3TUR; Ligand: 6CL; 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: 3tur.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3TUR; Ligand: DGL; 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: 3tur.bio3) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3TUR; Ligand: 6CL; 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: 3tur.bio3) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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