Receptor
PDB id Resolution Class Description Source Keywords
4OCT 2.28 Å EC: 1.14.11.- CRYSTAL STRUCTURE OF HUMAN ALKBH5 CRYSTALLIZED IN THE PRESEN MN^{2+} AND 2-OXOGLUTARATE HOMO SAPIENS STRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC RNDEMETHYLASE OXIDOREDUCTASE
Ref.: STRUCTURES OF HUMAN ALKBH5 DEMETHYLASE REVEAL A UNI BINDING MODE FOR SPECIFIC SINGLE-STRANDED N6-METHYL RNA DEMETHYLATION. J.BIOL.CHEM. V. 289 17299 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UNX B:508;
B:512;
A:506;
B:506;
A:503;
B:514;
B:510;
B:513;
A:505;
A:509;
B:505;
B:516;
B:509;
A:508;
B:503;
B:511;
B:507;
A:510;
B:504;
A:511;
A:507;
B:515;
A:504;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
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;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
n/a X *
AKG B:502;
A:502;
 Valid;
Valid;
 none;
none;
 ic50 = 9 uM
146.098 C5 H6 O5 C(CC(...
MN B:501;
A:501;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OCT 2.28 Å EC: 1.14.11.- CRYSTAL STRUCTURE OF HUMAN ALKBH5 CRYSTALLIZED IN THE PRESEN MN^{2+} AND 2-OXOGLUTARATE HOMO SAPIENS STRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC RNDEMETHYLASE OXIDOREDUCTASE
Ref.: STRUCTURES OF HUMAN ALKBH5 DEMETHYLASE REVEAL A UNI BINDING MODE FOR SPECIFIC SINGLE-STRANDED N6-METHYL RNA DEMETHYLATION. J.BIOL.CHEM. V. 289 17299 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 4O61 ic50 = 488 uM CIT C6 H8 O7 C(C(=O)O)C....
2 4OCT ic50 = 9 uM AKG C5 H6 O5 C(CC(=O)O)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4O61 ic50 = 488 uM CIT C6 H8 O7 C(C(=O)O)C....
2 4OCT ic50 = 9 uM AKG C5 H6 O5 C(CC(=O)O)....
3 4NPL - AKG C5 H6 O5 C(CC(=O)O)....
4 4NPM - SIN C4 H6 O4 C(CC(=O)O)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4O61 ic50 = 488 uM CIT C6 H8 O7 C(C(=O)O)C....
2 4OCT ic50 = 9 uM AKG C5 H6 O5 C(CC(=O)O)....
3 4NPL - AKG C5 H6 O5 C(CC(=O)O)....
4 4NPM - SIN C4 H6 O4 C(CC(=O)O)....
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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OCT; Ligand: AKG; 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: 4oct.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4OCT; Ligand: AKG; 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: 4oct.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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