Receptor
PDB id Resolution Class Description Source Keywords
5J3Z 1.8 Å EC: 3.1.4.- CRYSTAL STRUCTURE OF M2HTDP2-CAT IN COMPLEX WITH A SMALL MOL INHIBITOR MUS MUSCULUS TYROSYL DNA PHOSPHODIESTERASE 2 CATALYTIC DOMAIN HYDROLASE
Ref.: MODE OF ACTION OF DNA-COMPETITIVE SMALL MOLECULE IN OF TYROSYL DNA PHOSPHODIESTERASE 2. BIOCHEM.J. V. 473 1869 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT B:412;
A:416;
B:409;
B:410;
B:413;
B:411;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
EDO B:408;
B:405;
A:407;
A:411;
B:406;
A:412;
A:406;
A:415;
A:409;
A:410;
A:414;
A:408;
A:413;
A:405;
B:407;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
6FQ B:401;
A:401;
 Valid;
Valid;
 none;
none;
 submit data
382.335 C19 H10 N8 O2 c1cc(...
GOL A:404;
B:403;
B:404;
A:403;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
MG A:402;
B:402;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5J3Z 1.8 Å EC: 3.1.4.- CRYSTAL STRUCTURE OF M2HTDP2-CAT IN COMPLEX WITH A SMALL MOL INHIBITOR MUS MUSCULUS TYROSYL DNA PHOSPHODIESTERASE 2 CATALYTIC DOMAIN HYDROLASE
Ref.: MODE OF ACTION OF DNA-COMPETITIVE SMALL MOLECULE IN OF TYROSYL DNA PHOSPHODIESTERASE 2. BIOCHEM.J. V. 473 1869 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 5J3Z - 6FQ C19 H10 N8 O2 c1cc(cc(c1....
2 5J42 - 6FV C18 H10 N4 O3 c1cc(ccc1N....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 6CA4 - MLI C3 H2 O4 C(C(=O)[O-....
2 5J3Z - 6FQ C19 H10 N8 O2 c1cc(cc(c1....
3 5J42 - 6FV C18 H10 N4 O3 c1cc(ccc1N....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 6CA4 - MLI C3 H2 O4 C(C(=O)[O-....
2 5J3Z - 6FQ C19 H10 N8 O2 c1cc(cc(c1....
3 5J42 - 6FV C18 H10 N4 O3 c1cc(ccc1N....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6FQ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6FQ 1 1
2 6FV 0.573034 0.772727
Similar Ligands (3D)
Ligand no: 1; Ligand: 6FQ; Similar ligands found: 3
No: Ligand Similarity coefficient
1 FO1 0.8702
2 AAQ 0.8686
3 RBF 0.8585
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5J3Z; Ligand: 6FQ; 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: 5j3z.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5J3Z; Ligand: 6FQ; 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: 5j3z.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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