Receptor
PDB id Resolution Class Description Source Keywords
3OPT 2.2 Å EC: 1.14.11.27 CRYSTAL STRUCTURE OF THE RPH1 CATALYTIC CORE WITH A-KETOGLUT SACCHAROMYCES CEREVISIAE RPH1 HISTONE DEMETHYLASE CATALYTIC CORE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE CATALYTIC CORE OF SACCHARO CEREVESIAE HISTONE DEMETHYLASE RPH1: INSIGHTS INTO SUBSTRATE SPECIFICITY AND CATALYTIC MECHANISM BIOCHEM.J. V. 433 295 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:501;
Valid;
none;
submit data
146.098 C5 H6 O5 C(CC(...
NI A:500;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OPT 2.2 Å EC: 1.14.11.27 CRYSTAL STRUCTURE OF THE RPH1 CATALYTIC CORE WITH A-KETOGLUT SACCHAROMYCES CEREVISIAE RPH1 HISTONE DEMETHYLASE CATALYTIC CORE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE CATALYTIC CORE OF SACCHARO CEREVESIAE HISTONE DEMETHYLASE RPH1: INSIGHTS INTO SUBSTRATE SPECIFICITY AND CATALYTIC MECHANISM BIOCHEM.J. V. 433 295 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3OPT - AKG C5 H6 O5 C(CC(=O)O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3OPT - AKG C5 H6 O5 C(CC(=O)O)....
50% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3OPT - AKG C5 H6 O5 C(CC(=O)O)....
2 5A7P - 6Z1 C17 H13 N3 O5 Cc1cc(no1)....
3 5ANQ ic50 = 3.98 uM 5YQ C16 H13 N5 O2 c1cc(cnc1)....
4 2OQ6 - OGA C4 H5 N O5 C(C(=O)O)N....
5 2OX0 - OGA C4 H5 N O5 C(C(=O)O)N....
6 5F3G ic50 = 0.126 uM 5UL C24 H25 Cl N6 O c1cc(ccc1C....
7 5A7Q - KCH C12 H10 N2 O3 c1cc(c(cc1....
8 5A7N - VAO C13 H8 N2 O3 c1cc(c(cc1....
9 5F3E ic50 = 0.138 uM 5UO C23 H23 Cl N6 O c1cc(ccc1C....
10 2GP5 - AKG C5 H6 O5 C(CC(=O)O)....
11 2OT7 - OGA C4 H5 N O5 C(C(=O)O)N....
12 5A7S - S2X C14 H12 N2 O4 CC(=O)Nc1c....
13 4AI9 - DZA C6 H12 N2 O3 CN(C)NC(=O....
14 3U4S Ki = 114 nM ALA ARG M3L SER CYS GLY GLY LYS 08P n/a n/a
15 3PDQ ic50 = 0.18 uM KC6 C14 H14 N4 O3 c1cnc(cc1C....
16 5F3C ic50 = 0.9 uM 5U8 C20 H19 F N6 O CN(CCc1cnn....
17 5F32 ic50 = 11.5 uM 5V7 C10 H7 N5 O S c1cnc(c2c1....
18 4URA ic50 = 5.01 uM LEL C8 H6 N4 O2 c1cnc(cc1C....
19 5F2S ic50 = 0.2 uM 5TZ C9 H7 N3 O2 S c1cnc(cc1C....
20 2YBK ic50 = 24 uM 2HG C5 H8 O5 C(CC(=O)O)....
21 5TVR - AKG C5 H6 O5 C(CC(=O)O)....
22 5A80 - 9CJ C21 H18 N2 O5 COc1cccc(c....
23 5A7O - 7WH C15 H14 N2 O5 COCC(=O)Nc....
24 6CG1 - QC1 C13 H11 F N2 O2 c1cc(ccc1C....
25 5F37 ic50 = 1.7 uM N5J C7 H5 N3 O c1cncc2c1C....
26 6CG2 - QC2 C15 H11 N3 O3 c1cc(cc(c1....
27 2OQ7 - OGA C4 H5 N O5 C(C(=O)O)N....
28 5FPV - MMK C15 H22 N4 O3 CCN(/C=C/N....
29 5F3I ic50 = 0.08 uM 5UJ C23 H22 Cl2 N6 O c1cnc(c2c1....
30 5KR7 ic50 = 2.88 uM 6X9 C11 H12 N4 O CCC1=C(Nc2....
31 4XDO ic50 = 11 mM OGA C4 H5 N O5 C(C(=O)O)N....
32 5FP4 ic50 = 0.251 uM YC8 C16 H16 N2 O3 c1ccc(cc1)....
33 5FP7 - YC8 C16 H16 N2 O3 c1ccc(cc1)....
34 5F5C - 5V3 C15 H14 N4 O c1ccc(cc1)....
35 5FP8 - AUY C12 H12 N2 O2 S Cc1cc(sc1)....
36 5F5A - 5V0 C12 H12 N2 O3 c1cc(oc1)C....
37 5FP9 ic50 = 1.585 uM 4SV C6 H6 N2 O2 c1cncc(c1C....
38 5FPA - N5J C7 H5 N3 O c1cncc2c1C....
39 5FPB - HA6 C10 H7 N5 O2 c1cncc2c1C....
40 4HON - THR ALA ARG M3L SER THR GLY GLY LYS ALA n/a n/a
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 : 3OPT; Ligand: AKG; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3opt.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6FUL E7Z 7.23861
2 4IGQ THR M3L GLN 47.5
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