Receptor
PDB id Resolution Class Description Source Keywords
6BTQ 1.75 Å EC: 3.4.24.19 BMP1 COMPLEXED WITH A HYDROXAMATE - COMPOUND 2 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
ALA A:201;
B:201;
 Invalid;
Invalid;
 none;
none;
 submit data
89.093 C3 H7 N O2 C[C@@...
EDO B:307;
A:306;
B:305;
B:306;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
ZN B:304;
A:303;
A:304;
B:303;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
SCN B:301;
A:302;
A:301;
B:302;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
58.082 C N S C(#N)...
E8S A:305;
 Valid;
 none;
 submit data
490.549 C22 H22 N2 O7 S2 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6BTQ 1.75 Å EC: 3.4.24.19 BMP1 COMPLEXED WITH A HYDROXAMATE - COMPOUND 2 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 6BTQ - E8S C22 H22 N2 O7 S2 COc1ccc(cc....
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 6BTQ - E8S C22 H22 N2 O7 S2 COc1ccc(cc....
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 6BTQ - E8S C22 H22 N2 O7 S2 COc1ccc(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: E8S; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 E8S 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: E8S; 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 : 6BTQ; Ligand: E8S; 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: 6btq.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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