Receptor
PDB id Resolution Class Description Source Keywords
2FDJ 2.1 Å EC: 1.14.11.- CRYSTAL STRUCTURE OF ALKB IN COMPLEX WITH FE(II) AND SUCCINA ESCHERICHIA COLI K12 BETA JELLYROLL STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE NORTHEAST STRUCTURAL GENOMICS CONSORTIUM NESGOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF CATALYTIC COMPLEXES OF THE OX DNA/RNA REPAIR ENZYME ALKB. NATURE V. 439 879 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 A:300;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
SIN A:401;
Valid;
none;
submit data
118.088 C4 H6 O4 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RFR 1.5 Å EC: 1.14.11.- COMPLEX STRUCTURE OF ALKB/RHEIN ESCHERICHIA COLI PROTEIN-INHIBITOR COMPLEX DEMETHYLATION ALKB FAMILY JELLYFOLD DEMETHYLASE NUCLEIC ACID BINDING NUCLEUS OXIDOREDUINHIBITOR COMPLEX
Ref.: RHEIN INHIBITS ALKB REPAIR ENZYMES AND SENSITIZES C METHYLATED DNA DAMAGE. J.BIOL.CHEM. V. 291 11083 2016
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 3T4V ic50 = 0.5 uM MD3 C16 H15 N O5 S c1ccc2cc(c....
2 3T4H ic50 = 5.2 uM MD5 C12 H12 N2 O7 S c1cc(cc(c1....
3 2FD8 - DT MA7 DT n/a n/a
4 3T3Y ic50 = 3.4 uM MD6 C8 H8 N2 O4 c1cc(c(nc1....
5 3I3Q - AKG C5 H6 O5 C(CC(=O)O)....
6 2FDF - DT MA7 DT n/a n/a
7 2FDH - DT MA7 DT n/a n/a
8 3I2O - DT MA7 DT n/a n/a
9 2FDK - DT MA7 DT n/a n/a
10 2FDG - SIN C4 H6 O4 C(CC(=O)O)....
11 3I49 - DT ME6 DT n/a n/a
12 2FDJ - SIN C4 H6 O4 C(CC(=O)O)....
13 3I3M - DT ME6 DT n/a n/a
14 2FDI - DT MA7 DT n/a n/a
15 4RFR Kd = 0.29 uM RHN C15 H8 O6 c1cc2c(c(c....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3T4V ic50 = 0.5 uM MD3 C16 H15 N O5 S c1ccc2cc(c....
2 3T4H ic50 = 5.2 uM MD5 C12 H12 N2 O7 S c1cc(cc(c1....
3 2FD8 - DT MA7 DT n/a n/a
4 3T3Y ic50 = 3.4 uM MD6 C8 H8 N2 O4 c1cc(c(nc1....
5 3I3Q - AKG C5 H6 O5 C(CC(=O)O)....
6 2FDF - DT MA7 DT n/a n/a
7 2FDH - DT MA7 DT n/a n/a
8 3I2O - DT MA7 DT n/a n/a
9 2FDK - DT MA7 DT n/a n/a
10 2FDG - SIN C4 H6 O4 C(CC(=O)O)....
11 3I49 - DT ME6 DT n/a n/a
12 2FDJ - SIN C4 H6 O4 C(CC(=O)O)....
13 3I3M - DT ME6 DT n/a n/a
14 2FDI - DT MA7 DT n/a n/a
15 4RFR Kd = 0.29 uM RHN C15 H8 O6 c1cc2c(c(c....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3T4V ic50 = 0.5 uM MD3 C16 H15 N O5 S c1ccc2cc(c....
2 3T4H ic50 = 5.2 uM MD5 C12 H12 N2 O7 S c1cc(cc(c1....
3 2FD8 - DT MA7 DT n/a n/a
4 3T3Y ic50 = 3.4 uM MD6 C8 H8 N2 O4 c1cc(c(nc1....
5 3I3Q - AKG C5 H6 O5 C(CC(=O)O)....
6 2FDF - DT MA7 DT n/a n/a
7 2FDH - DT MA7 DT n/a n/a
8 3I2O - DT MA7 DT n/a n/a
9 2FDK - DT MA7 DT n/a n/a
10 2FDG - SIN C4 H6 O4 C(CC(=O)O)....
11 3I49 - DT ME6 DT n/a n/a
12 2FDJ - SIN C4 H6 O4 C(CC(=O)O)....
13 3I3M - DT ME6 DT n/a n/a
14 2FDI - DT MA7 DT n/a n/a
15 4RFR Kd = 0.29 uM RHN C15 H8 O6 c1cc2c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 3OH 0.6 0.65
3 SHF 0.588235 0.684211
4 BUA 0.5625 0.611111
5 SLP 0.5625 0.6
6 0L1 0.5625 0.833333
7 GUA 0.5625 0.882353
8 AKG 0.526316 0.833333
9 PML 0.5 0.789474
10 MLA 0.5 0.722222
11 2IT 0.5 0.625
12 SSN 0.473684 0.866667
13 AZ1 0.473684 0.75
14 OKG 0.454545 0.7
15 TCE 0.45 0.625
16 SHO 0.428571 0.619048
17 9J3 0.416667 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RFR; Ligand: RHN; 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: 4rfr.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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