Receptor
PDB id Resolution Class Description Source Keywords
1W1D 1.5 Å EC: 2.7.1.37 CRYSTAL STRUCTURE OF THE PDK1 PLECKSTRIN HOMOLOGY (PH) DOMAIN BOUND TO INOSITOL (1,3,4,5)-TETRAKISPHOSPHATE HOMO SAPIENS TRANSFERASE PDK1 PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE 1 PKB PLECKSTRIN HOMOLOGY DOMAIN INOSITOL PHOSPHATE PHOSPHOINOSITIDE SIGNAL TRANSDUCTION PI3-KINASE SERINE/THREONINE PROTEIN KINASE
Ref.: STRUCTURAL INSIGHTS INTO THE REGULATION OF PDK1 BY PHOSPHOINOSITIDES AND INOSITOL PHOSPHATES EMBO J. V. 23 3918 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4IP A:1552;
 Valid;
 none;
 Ki = 0.3 uM
500.075 C6 H16 O18 P4 [C@H]...
AU A:1551;
 Invalid;
 none;
 submit data
196.967 Au [Au+]
GOL A:1550;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W1G 1.45 Å EC: 2.7.1.37 CRYSTAL STRUCTURE OF THE PDK1 PLECKSTRIN HOMOLOGY (PH) DOMAIN BOUND TO DIC4-PHOSPHATIDYLINOSITOL (3,4,5)- T RISPHOSPHATE HOMO SAPIENS TRANSFERASE PDK1 PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE 1 PKB PLECKSTRIN HOMOLOGY DOMAIN INOSITOL PHOSPHATE PHOSPHOINOSITIDE SIGNAL TRANSDUCTION PI3-KINASE PIP3 SERINE/THREONINE PROTEIN KINASE
Ref.: STRUCTURAL INSIGHTS INTO THE REGULATION OF PDK1 BY PHOSPHOINOSITIDES AND INOSITOL PHOSPHATES EMBO J. V. 23 3918 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1W1G Ki = 0.021 uM 4PT C17 H36 O22 P4 CCC[C@@H](....
2 1W1D Ki = 0.3 uM 4IP C6 H16 O18 P4 [C@H]1([C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1W1G Ki = 0.021 uM 4PT C17 H36 O22 P4 CCC[C@@H](....
2 1W1D Ki = 0.3 uM 4IP C6 H16 O18 P4 [C@H]1([C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1W1G Ki = 0.021 uM 4PT C17 H36 O22 P4 CCC[C@@H](....
2 1W1D Ki = 0.3 uM 4IP C6 H16 O18 P4 [C@H]1([C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4IP; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 4IP 1 1
2 I3P 0.724138 0.966667
3 I3S 0.724138 0.966667
4 IP5 0.714286 0.965517
5 5IP 0.714286 0.965517
6 5MY 0.714286 0.965517
7 I5P 0.714286 0.965517
8 I4P 0.653846 0.965517
9 I0P 0.62069 0.933333
10 ITP 0.6 0.966667
11 2IP 0.571429 0.966667
12 IHP 0.538462 0.965517
13 I6P 0.538462 0.965517
14 IP2 0.533333 0.966667
15 I4D 0.516129 0.933333
Similar Ligands (3D)
Ligand no: 1; Ligand: 4IP; 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 : 1W1G; Ligand: 4PT; 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: 1w1g.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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