Receptor
PDB id Resolution Class Description Source Keywords
6G8F 2.04 Å EC: 1.14.11.- CRYSTAL STRUCTURE OF UTX COMPLEXED WITH GSK-J1 HOMO SAPIENS JUMONJI DEMETHYLASE INHIBITOR OXIDOREDUCTASE
Ref.: IN SILICO IDENTIFICATION OF JMJD3 DEMETHYLASE INHIB J CHEM INF MODEL V. 58 2151 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K0I A:1503;
 Valid;
 none;
 submit data
389.45 C22 H23 N5 O2 c1ccc...
CL A:1508;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
DMS A:1507;
A:1504;
A:1506;
A:1505;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
ZN A:1502;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
MN A:1501;
 Part of Protein;
 none;
 submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6FUL 1.65 Å EC: 1.14.11.- CRYSTAL STRUCTURE OF UTX COMPLEXED WITH 5-HYDROXY-4-KETO-1-M PICOLINATE HOMO SAPIENS JUMONJI DEMETHYLASE INHIBITOR OXIDOREDUCTASE
Ref.: IN SILICO IDENTIFICATION OF JMJD3 DEMETHYLASE INHIB J CHEM INF MODEL V. 58 2151 2018
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 6FUK - 8XQ C10 H7 N O3 c1cc2c(ccc....
2 3AVS - OGA C4 H5 N O5 C(C(=O)O)N....
3 6G8F - K0I C22 H23 N5 O2 c1ccc2c(c1....
4 6FUL ic50 = 12 uM PG0 C5 H12 O3 COCCOCCO
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 4ASK - K0I C22 H23 N5 O2 c1ccc2c(c1....
2 5FP3 ic50 = 1.259 uM YC8 C16 H16 N2 O3 c1ccc(cc1)....
3 4EYU - OGA C4 H5 N O5 C(C(=O)O)N....
4 2XUE - AKG C5 H6 O5 C(CC(=O)O)....
5 6FUK - 8XQ C10 H7 N O3 c1cc2c(ccc....
6 3AVS - OGA C4 H5 N O5 C(C(=O)O)N....
7 6G8F - K0I C22 H23 N5 O2 c1ccc2c(c1....
8 6FUL ic50 = 12 uM PG0 C5 H12 O3 COCCOCCO
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4ASK - K0I C22 H23 N5 O2 c1ccc2c(c1....
2 5FP3 ic50 = 1.259 uM YC8 C16 H16 N2 O3 c1ccc(cc1)....
3 4EYU - OGA C4 H5 N O5 C(C(=O)O)N....
4 2XUE - AKG C5 H6 O5 C(CC(=O)O)....
5 6FUK - 8XQ C10 H7 N O3 c1cc2c(ccc....
6 3AVS - OGA C4 H5 N O5 C(C(=O)O)N....
7 6G8F - K0I C22 H23 N5 O2 c1ccc2c(c1....
8 6FUL ic50 = 12 uM PG0 C5 H12 O3 COCCOCCO
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: K0I; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 K0I 1 1
2 H6G 0.622222 0.84127
3 H6J 0.615385 0.679487
Similar Ligands (3D)
Ligand no: 1; Ligand: K0I; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6FUL; Ligand: E7Z; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 6ful.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3OPT AKG 7.23861
2 6IP0 AKG 17.3469
Pocket No.: 2; Query (leader) PDB : 6FUL; Ligand: PG0; 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: 6ful.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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