Receptor
PDB id Resolution Class Description Source Keywords
6BTN 2.05 Å EC: 3.4.24.19 BMP1 COMPLEXED WITH A REVERSE HYDROXYMATE - COMPOUND 1 HOMO SAPIENS ENDOPEPTIDASE HYDROLASE
Ref.: REVERSE HYDROXAMATE INHIBITORS OF BONE MORPHOGENETI 1. ACS MED CHEM LETT V. 9 736 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:302;
A:303;
A:302;
B:301;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
ALA A:201;
B:201;
 Invalid;
Invalid;
 none;
none;
 submit data
89.093 C3 H7 N O2 C[C@@...
E8M A:304;
 Valid;
 none;
 submit data
338.445 C17 H30 N4 O3 CN(C)...
EDO A:301;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6BTN 2.05 Å EC: 3.4.24.19 BMP1 COMPLEXED WITH A REVERSE HYDROXYMATE - COMPOUND 1 HOMO SAPIENS ENDOPEPTIDASE HYDROLASE
Ref.: REVERSE HYDROXAMATE INHIBITORS OF BONE MORPHOGENETI 1. ACS MED CHEM LETT V. 9 736 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6BTN - E8M C17 H30 N4 O3 CN(C)Cc1nc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6BTN - E8M C17 H30 N4 O3 CN(C)Cc1nc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6BTN - E8M C17 H30 N4 O3 CN(C)Cc1nc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: E8M; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 E8M 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: E8M; 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 : 6BTN; Ligand: E8M; 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: 6btn.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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