Receptor
PDB id Resolution Class Description Source Keywords
5J42 1.7 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
GOL B:406;
A:404;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
6FV B:401;
A:401;
 Valid;
Valid;
 none;
none;
 submit data
330.297 C18 H10 N4 O3 c1cc(...
MN A:406;
B:408;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
54.938 Mn [Mn+2...
TLA A:402;
B:404;
B:403;
B:405;
B:402;
A:403;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
150.087 C4 H6 O6 [C@@H...
EDO A:405;
B:407;
 Invalid;
Invalid;
 none;
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
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: 6FV; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6FV 1 1
2 6FQ 0.573034 0.772727
Similar Ligands (3D)
Ligand no: 1; Ligand: 6FV; Similar ligands found: 18
No: Ligand Similarity coefficient
1 2BZ 0.9146
2 0CV 0.8980
3 RS3 0.8971
4 2MQ 0.8855
5 UIH 0.8831
6 PK3 0.8798
7 FPH 0.8770
8 7EG 0.8732
9 RBF 0.8707
10 5M8 0.8700
11 IA7 0.8694
12 5JW 0.8646
13 PFQ 0.8630
14 KTZ 0.8619
15 9ZZ 0.8599
16 DFZ 0.8563
17 R2D 0.8552
18 M4V 0.8509
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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