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Receptor
PDB id Resolution Class Description Source Keywords
4A69 2.06 Å EC: 3.5.1.98 STRUCTURE OF HDAC3 BOUND TO COREPRESSOR AND INOSITOL TETRAPH - HOMO SAPIENS
Ref.: STRUCTURE OF HDAC3 BOUND TO CO-REPRESSOR AND INOSIT TETRAPHOSPHATE. NATURE V. 481 335 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:501;
B:501;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
GOL A:505;
A:506;
B:505;
B:506;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
I0P C:501;
D:501;
Valid;
Valid;
none;
none;
submit data
500.075 C6 H16 O18 P4 [C@H]...
K A:503;
A:504;
B:503;
B:504;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
39.098 K [K+]
ZN A:500;
B:500;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4A69 2.06 Å EC: 3.5.1.98 STRUCTURE OF HDAC3 BOUND TO COREPRESSOR AND INOSITOL TETRAPH - HOMO SAPIENS
Ref.: STRUCTURE OF HDAC3 BOUND TO CO-REPRESSOR AND INOSIT TETRAPHOSPHATE. NATURE V. 481 335 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4A69 - I0P C6 H16 O18 P4 [C@H]1([C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4A69 - I0P C6 H16 O18 P4 [C@H]1([C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4A69 - I0P C6 H16 O18 P4 [C@H]1([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: I0P; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 I0P 1 1
2 I5P 0.730769 0.965517
3 IP5 0.730769 0.965517
4 5MY 0.730769 0.965517
5 5IP 0.730769 0.965517
6 I3S 0.678571 0.966667
7 I3P 0.678571 0.966667
8 I4P 0.666667 0.965517
9 IP2 0.653846 0.966667
10 4IP 0.62069 0.933333
11 IHP 0.608696 0.965517
12 I6P 0.608696 0.965517
13 2IP 0.576923 0.966667
14 ITP 0.551724 0.966667
15 I4D 0.517241 0.933333
16 2YN 0.424242 0.933333
17 I8P 0.424242 0.933333
18 I7P 0.424242 0.933333
19 IBS 0.413043 0.763158
20 5A3 0.4 0.777778
21 4WZ 0.4 0.777778
22 5A2 0.4 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4A69; Ligand: I0P; Similar sites found with APoc: 9
This union binding pocket(no: 1) in the query (biounit: 4a69.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZJQ NCA 2.5641
2 2CDC XYS 3.19149
3 2C0U FAD NBT 4.25532
4 4PSB GA3 4.51613
5 4DHY S41 6.38298
6 3V66 D3A 7.64706
7 5DK4 5BX 8.20669
8 3G5S FAD 10.9043
9 3SWC SAH 15.9574
Pocket No.: 2; Query (leader) PDB : 4A69; Ligand: I0P; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 4a69.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3D9F N6C 4.25532
2 3D9F FAD 4.25532
3 6CBN OZY 6.38298
4 5TUK FAD 6.38298
5 6GNF QPS 8.51064
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