Receptor
PDB id Resolution Class Description Source Keywords
3I2O 1.7 Å EC: 1.14.11.- CRYSTAL STRUCTURE OF ALKB IN COMPLEX WITH FE(II), 2-OXOGLUTA METHYLATED TRINUCLEOTIDE T-MEA-T ESCHERICHIA COLI BETA JELLYROLL PROTEIN-DNA COMPLEX DIOXYGENASE DNA DAMAGEREPAIR IRON METAL-BINDING OXIDOREDUCTASE OXIDOREDUCTASECOMPLEX
Ref.: ENZYMOLOGICAL AND STRUCTURAL STUDIES OF THE MECHANI PROMISCUOUS SUBSTRATE RECOGNITION BY THE OXIDATIVE REPAIR ENZYME ALKB. PROC.NATL.ACAD.SCI.USA V. 106 14315 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:400;
Valid;
none;
submit data
146.098 C5 H6 O5 C(CC(...
DT MA7 DT B:501;
Valid;
none;
submit data
949.61 n/a P(=O)...
FE2 A:300;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
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: AKG; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 SIN 0.526316 0.833333
3 OOG 0.5 0.947368
4 69O 0.458333 0.714286
5 2IT 0.423077 0.615385
6 SHF 0.416667 0.666667
7 3PY 0.409091 0.652174
Ligand no: 2; Ligand: DT MA7 DT; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 DT MA7 DT 1 1
2 DT DT DT 0.655172 0.864198
3 DT ME6 DT 0.606061 0.91358
4 DT DT PST 0.604839 0.823529
5 DT DT DT DT DT 0.576 0.843373
6 DA DT DA DA 0.55102 0.904762
7 DC DG DT DA 0.538922 0.918605
8 DT DA DC DG 0.532934 0.918605
9 DC DC DT DG 0.496296 0.841463
10 ADS THS THS THS 0.48 0.863636
11 DG DC 0.467532 0.872093
12 DC DG DA DC 0.466258 0.872093
13 DU DU DU DU BRU DA DU 0.454545 0.840909
14 DU DU DU DU BRU DG DU 0.45283 0.833333
15 3PD UM3 0.433333 0.860465
16 TMP 0.42623 0.807229
17 TYD 0.420635 0.797619
18 DG DA DC DG 0.418605 0.873563
19 DU DU DU DU BRU DU DU 0.417808 0.77907
20 4TA 0.415584 0.894118
21 DG DG 0.411348 0.83908
22 PAX 0.409938 0.872093
23 DA DC DG DA 0.40678 0.862069
24 DC DG 0.4 0.883721
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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