Receptor
PDB id Resolution Class Description Source Keywords
5VAR 1.83 Å EC: 1.14.11.- CRYSTAL STRUCTURE OF KDM4A TANDEM TUDOR DOMAIN IN COMPLEX WI METHYL LYSINE COMPETITIVE INHIBITOR HOMO SAPIENS KDM4A TANDEM TUDOR DOMAIN OXIDOREDUCTASE
Ref.: TARGETING LYSINE SPECIFIC DEMETHYLASE 4A (KDM4A) TA TUDOR DOMAIN - A FRAGMENT BASED APPROACH. BIOORG. MED. CHEM. LETT. V. 28 1708 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
92Y A:1101;
Valid;
none;
Kd = 81.7 uM
245.36 C16 H23 N O CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5D6Y 2.29 Å EC: 1.14.11.- CRYSTAL STRUCTURE OF DOUBLE TUDOR DOMAIN OF HUMAN LYSINE DEM KDM4A COMPLEXED WITH HISTONE H3K23ME3 HOMO SAPIENS DOUBLE TUDOR DOMAIN READER DOMAIN STRUCTURAL GENOMICS PSIPROTEIN STRUCTURE INITIATIVE ENZYME DISCOVERY FOR NATURAL BIOSYNTHESIS NATPRO OXIDOREDUCTASE
Ref.: READER DOMAIN SPECIFICITY AND LYSINE DEMETHYLASE-4 FUNCTION. NAT COMMUN V. 7 13387 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 5D6Y Kd = 2.2 uM GLN LEU ALA THR M3L ALA ALA ARG LYS SER n/a n/a
2 5VAR Kd = 81.7 uM 92Y C16 H23 N O CN(C)C[C@H....
3 2GFA Kd = 10.4 uM ALA ARG THR M3L GLN THR ALA ARG LYS SER n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 5D6Y Kd = 2.2 uM GLN LEU ALA THR M3L ALA ALA ARG LYS SER n/a n/a
2 5VAR Kd = 81.7 uM 92Y C16 H23 N O CN(C)C[C@H....
3 2GFA Kd = 10.4 uM ALA ARG THR M3L GLN THR ALA ARG LYS SER n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 5D6Y Kd = 2.2 uM GLN LEU ALA THR M3L ALA ALA ARG LYS SER n/a n/a
2 5VAR Kd = 81.7 uM 92Y C16 H23 N O CN(C)C[C@H....
3 2GFA Kd = 10.4 uM ALA ARG THR M3L GLN THR ALA ARG LYS SER n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 92Y; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 92Y 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 92Y; Similar ligands found: 22
No: Ligand Similarity coefficient
1 Q8D 0.8977
2 AVA 0.8898
3 3DE 0.8892
4 VBC 0.8885
5 JSX 0.8869
6 Q8G 0.8868
7 S1D 0.8796
8 UN3 0.8787
9 6DE 0.8777
10 5DE 0.8711
11 FCW 0.8685
12 M4N 0.8678
13 2OH 0.8660
14 RV1 0.8653
15 KW7 0.8637
16 L1T 0.8635
17 A7Q 0.8608
18 YE6 0.8605
19 FMQ 0.8598
20 KWB 0.8537
21 9X3 0.8517
22 FT6 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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