Receptor
PDB id Resolution Class Description Source Keywords
6PCL 1.3 Å EC: 3.6.1.52 CRYSTAL STRUCTURE OF HUMAN DIPHOSPHOINOSITOL POLYPHOSPHATE PHOSPHOHYDROLASE 1 IN COMPLEX WITH 5-IP7 HOMO SAPIENS INOSITOL PYROPHOSPHATE INOSITOL PHOSPHATE KINASE PHOSPHATPPIP5K CELL POLARITY OSMOTIC RESPONSE HYDROLASE
Ref.: VIP1 IS A KINASE AND PYROPHOSPHATASE SWITCH THAT RE INOSITOL DIPHOSPHATE SIGNALING. PROC.NATL.ACAD.SCI.USA V. 117 9356 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:205;
A:206;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
MG A:203;
A:202;
A:204;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
24.305 Mg [Mg+2...
I7P A:201;
 Valid;
 none;
 submit data
740.015 C6 H19 O27 P7 [C@H]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PCK 1.2 Å EC: 3.6.1.52 CRYSTAL STRUCTURE OF HUMAN DIPHOSPHOINOSITOL POLYPHOSPHATE PHOSPHOHYDROLASE 1 IN COMPLEX WITH 1-IP7 HOMO SAPIENS INOSITOL PYROPHOSPHATE INOSITOL PHOSPHATE KINASE PHOSPHATPPIP5K CELL POLARITY OSMOTIC RESPONSE HYDROLASE
Ref.: VIP1 IS A KINASE AND PYROPHOSPHATASE SWITCH THAT RE INOSITOL DIPHOSPHATE SIGNALING. PROC.NATL.ACAD.SCI.USA V. 117 9356 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6PCL - I7P C6 H19 O27 P7 [C@H]1([C@....
2 6PCK - O81 C6 H19 O27 P7 [C@H]1([C@....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6PCL - I7P C6 H19 O27 P7 [C@H]1([C@....
2 6PCK - O81 C6 H19 O27 P7 [C@H]1([C@....
3 2Q9P - IHP C6 H18 O24 P6 C1(C(C(C(C....
4 2FVV - IHP C6 H18 O24 P6 C1(C(C(C(C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6PCL - I7P C6 H19 O27 P7 [C@H]1([C@....
2 6PCK - O81 C6 H19 O27 P7 [C@H]1([C@....
3 2Q9P - IHP C6 H18 O24 P6 C1(C(C(C(C....
4 2FVV - IHP C6 H18 O24 P6 C1(C(C(C(C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: I7P; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 I8P 1 1
2 I7P 1 1
3 O81 1 1
4 2YN 1 1
5 I6P 0.6 0.965517
6 IHP 0.6 0.965517
7 IP5 0.454545 0.965517
8 5IP 0.454545 0.965517
9 I5P 0.454545 0.965517
10 5MY 0.454545 0.965517
11 I0P 0.424242 0.933333
12 5A2 0.405405 0.828571
13 5A3 0.405405 0.828571
14 4WZ 0.405405 0.828571
Similar Ligands (3D)
Ligand no: 1; Ligand: I7P; Similar ligands found: 4
No: Ligand Similarity coefficient
1 0EJ 0.9358
2 I7P MGF 0.9154
3 KDJ 0.9032
4 IHS 0.8730
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PCK; Ligand: O81; 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: 6pck.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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