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 6 families.
1 5J3Z - 6FQ C19 H10 N8 O2 c1cc(cc(c1....
2 5J42 - 6FV C18 H10 N4 O3 c1cc(ccc1N....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5J3Z - 6FQ C19 H10 N8 O2 c1cc(cc(c1....
2 5J42 - 6FV C18 H10 N4 O3 c1cc(ccc1N....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5J3Z - 6FQ C19 H10 N8 O2 c1cc(cc(c1....
2 5J42 - 6FV C18 H10 N4 O3 c1cc(ccc1N....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5J3Z; Ligand: 6FQ; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 5j3z.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LPZ ADP 0.009177 0.4284 1.5625
2 4G19 GSH 0.01055 0.41629 1.97628
3 5K7H IVC 0.01846 0.41283 2.5974
4 1ODM ASV 0.02119 0.41133 3.125
5 4WUJ FMN 0.01498 0.40622 4.08163
6 4X6F 3XU 0.01433 0.42495 4.6875
7 2NNQ T4B 0.03501 0.40861 5.34351
8 1QY1 PRZ 0.01306 0.41985 5.74713
9 1Y0G 8PP 0.02328 0.43233 5.75916
10 1U29 I3P 0.009601 0.41481 6.20155
11 3A5Y KAA 0.0261 0.40613 6.25
12 4UDG NDG 0.02697 0.40283 6.64062
13 3E85 BSU 0.02571 0.42405 6.96203
14 1TXR BES 0.02218 0.40881 7.42188
15 3SM2 478 0.01767 0.43219 7.57576
16 2GJ5 VD3 0.03092 0.41601 22.2222
Pocket No.: 2; Query (leader) PDB : 5J3Z; Ligand: 6FQ; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 5j3z.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1MDC PLM 0.002347 0.44912 None
2 1WUB OTP 0.02101 0.43266 2.80899
3 3GZ8 APR 0.006415 0.43894 3.7037
4 5NFB 8VT 0.01104 0.40557 4.54545
5 4P5E N6P 0.01428 0.40636 4.60526
6 1U1B PAX 0.0268 0.42027 5.64516
7 5H9P TD2 0.01619 0.40453 6.64062
8 3N0Y APC 0.02587 0.40462 6.70391
9 1TKB N1T 0.02726 0.41101 9.375
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