Receptor
PDB id Resolution Class Description Source Keywords
3FCI 1.27 Å EC: 3.2.2.- COMPLEX OF UNG2 AND A FRAGMENT-BASED DESIGNED INHIBITOR HOMO SAPIENS DNA REPAIR URACIL URACIL DNA GLYCOSYLASE ALTERNATIVE SPLICING DISEASE MUTATION DNA DAMAGE GLYCOSIDASE HOST- VIRUS INTERACTION HYDROLASE MITOCHONDRION NUCLEUS PHOSPHOPROTEIN TRANSIT PEPTIDE
Ref.: IMPACT OF LINKER STRAIN AND FLEXIBILITY IN THE DESIGN OF A FRAGMENT-BASED INHIBITOR NAT.CHEM.BIOL. V. 5 407 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3FI A:1;
Valid;
none;
ic50 = 1.3 uM
346.338 C16 H18 N4 O5 c1cc(...
NA A:305;
Part of Protein;
none;
submit data
22.99 Na [Na+]
SCN A:2;
A:3;
Invalid;
Invalid;
none;
none;
submit data
58.082 C N S C(#N)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FCI 1.27 Å EC: 3.2.2.- COMPLEX OF UNG2 AND A FRAGMENT-BASED DESIGNED INHIBITOR HOMO SAPIENS DNA REPAIR URACIL URACIL DNA GLYCOSYLASE ALTERNATIVE SPLICING DISEASE MUTATION DNA DAMAGE GLYCOSIDASE HOST- VIRUS INTERACTION HYDROLASE MITOCHONDRION NUCLEUS PHOSPHOPROTEIN TRANSIT PEPTIDE
Ref.: IMPACT OF LINKER STRAIN AND FLEXIBILITY IN THE DESIGN OF A FRAGMENT-BASED INHIBITOR NAT.CHEM.BIOL. V. 5 407 2009
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3FCL ic50 = 315 uM 3FL C17 H22 N4 O4 c1cc(cc(c1....
2 3FCF ic50 = 40 uM FCF C15 H14 N4 O6 c1cc(cc(c1....
3 3FCI ic50 = 1.3 uM 3FI C16 H18 N4 O5 c1cc(cc(c1....
4 2HXM - 302 C15 H14 N4 O6 c1cc(ccc1C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3FCL ic50 = 315 uM 3FL C17 H22 N4 O4 c1cc(cc(c1....
2 3FCF ic50 = 40 uM FCF C15 H14 N4 O6 c1cc(cc(c1....
3 3FCI ic50 = 1.3 uM 3FI C16 H18 N4 O5 c1cc(cc(c1....
4 2HXM - 302 C15 H14 N4 O6 c1cc(ccc1C....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2EUG - URA C4 H4 N2 O2 C1=CNC(=O)....
2 1FLZ - URA C4 H4 N2 O2 C1=CNC(=O)....
3 5EUG - URA C4 H4 N2 O2 C1=CNC(=O)....
4 1UDH - URA C4 H4 N2 O2 C1=CNC(=O)....
5 1LAU - DT DT DT n/a n/a
6 2C53 - DUR C9 H12 N2 O5 C1[C@@H]([....
7 3FCL ic50 = 315 uM 3FL C17 H22 N4 O4 c1cc(cc(c1....
8 3FCF ic50 = 40 uM FCF C15 H14 N4 O6 c1cc(cc(c1....
9 3FCI ic50 = 1.3 uM 3FI C16 H18 N4 O5 c1cc(cc(c1....
10 2HXM - 302 C15 H14 N4 O6 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3FI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 3FI 1 1
2 FCF 0.559524 0.838235
3 3FL 0.535714 0.850746
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FCI; Ligand: 3FI; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 3fci.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UP4 NDG 0.0006797 0.47739 2.69058
2 4UP4 NAG 0.0006797 0.47739 2.69058
3 4UP4 GAL NAG 0.01421 0.40969 2.69058
4 4ZBY URA 0.0001053 0.49986 3.09278
5 5H9I XAN 0.000005396 0.58241 3.13901
6 2PNZ 5GP 0.005928 0.43124 5.8296
7 4MAF ADX 0.008184 0.40791 8.52018
8 3ITJ CIT 0.009554 0.41781 10.3139
9 4LZB URA 0.000001697 0.5866 30.9417
10 4YGM URA 0.000008569 0.55265 30.9417
11 4WS6 WBU 0.000000004655 0.73685 45.7399
Feedback