Receptor
PDB id Resolution Class Description Source Keywords
5hlb 2.42 Å EC: 2.4.1.129 E. COLI PBP1B IN COMPLEX WITH ACYL-AZTREONAM AND MOENOMYCIN ESCHERICHIA COLI (STRAIN K12) PENICILLIN-BINDING PROTEIN INHIBITOR COMPLEX TRANSPEPTIDASTRANSGLYCOSYLASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: ESCHERICHIA COLI PENICILLIN-BINDING PROTEIN 1B: STR INSIGHTS INTO INHIBITION. J. BIOL. CHEM. 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AZR A:902;
Invalid;
none;
submit data
437.449 C13 H19 N5 O8 S2 C[C@@...
M0E A:901;
Valid;
Atoms found LESS than expected: % Diff = 0.294;
ic50 = 64.3 nM
1580.57 C69 H106 N5 O34 P C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HLD 2.31 Å EC: 2.4.1.129 E. COLI PBP1B IN COMPLEX WITH ACYL-CENTA AND MOENOMYCIN ESCHERICHIA COLI (STRAIN K12) PENICILLIN-BINDING PROTEIN INHIBITOR COMPLEX TRANSPEPTIDASTRANSGLYCOSYLASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: ESCHERICHIA COLI PENICILLIN-BINDING PROTEIN 1B: STR INSIGHTS INTO INHIBITION. J. BIOL. CHEM. 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5HLB ic50 = 64.3 nM M0E C69 H106 N5 O34 P C[C@@H]1[C....
2 3VMA - M0E C69 H106 N5 O34 P C[C@@H]1[C....
3 5HLD ic50 = 64.3 nM M0E C69 H106 N5 O34 P C[C@@H]1[C....
4 5HLA ic50 = 64.3 nM M0E C69 H106 N5 O34 P C[C@@H]1[C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5HLB ic50 = 64.3 nM M0E C69 H106 N5 O34 P C[C@@H]1[C....
2 3VMA - M0E C69 H106 N5 O34 P C[C@@H]1[C....
3 5HLD ic50 = 64.3 nM M0E C69 H106 N5 O34 P C[C@@H]1[C....
4 5HLA ic50 = 64.3 nM M0E C69 H106 N5 O34 P C[C@@H]1[C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5HLB ic50 = 64.3 nM M0E C69 H106 N5 O34 P C[C@@H]1[C....
2 3VMA - M0E C69 H106 N5 O34 P C[C@@H]1[C....
3 5HLD ic50 = 64.3 nM M0E C69 H106 N5 O34 P C[C@@H]1[C....
4 5HLA ic50 = 64.3 nM M0E C69 H106 N5 O34 P C[C@@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: M0E; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 M0E 1 1
2 M4O 0.743017 0.945946
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HLD; Ligand: M0E; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5hld.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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