Receptor
PDB id Resolution Class Description Source Keywords
1btn 2 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF THE BINDING SITE FOR INOSITOL PHOSPHATES IN A PH DOMAIN MUS MUSCULUS SIGNAL TRANSDUCTION PROTEIN
Ref.: STRUCTURE OF THE BINDING SITE FOR INOSITOL PHOSPHATES IN A PH DOMAIN. EMBO J. V. 14 4676 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
I3P A:107;
Valid;
none;
Kd = 40 uM
420.096 C6 H15 O15 P3 [C@H]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BTN 2 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF THE BINDING SITE FOR INOSITOL PHOSPHATES IN A PH DOMAIN MUS MUSCULUS SIGNAL TRANSDUCTION PROTEIN
Ref.: STRUCTURE OF THE BINDING SITE FOR INOSITOL PHOSPHATES IN A PH DOMAIN. EMBO J. V. 14 4676 1995
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 1BTN Kd = 40 uM I3P C6 H15 O15 P3 [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 196 families.
1 1BTN Kd = 40 uM I3P C6 H15 O15 P3 [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 171 families.
1 1BTN Kd = 40 uM I3P C6 H15 O15 P3 [C@H]1([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: I3P; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 I3P 1 1
2 I3S 1 1
3 4IP 0.724138 0.966667
4 2IP 0.692308 1
5 I0P 0.678571 0.966667
6 ITP 0.655172 1
7 I4P 0.653846 0.933333
8 IP2 0.642857 1
9 5MY 0.6 0.933333
10 IP5 0.6 0.933333
11 5IP 0.6 0.933333
12 I5P 0.6 0.933333
13 I4D 0.566667 0.966667
14 IBS 0.511111 0.789474
15 I6P 0.481481 0.933333
16 IHP 0.481481 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BTN; Ligand: I3P; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 1btn.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3MJE NDP 0.01383 0.46955
2 3ATY FMN 0.003599 0.46302
3 3MJE NDP 0.02002 0.43062
4 1V59 NAD 0.0004804 0.42292
5 4HXY NDP 0.01128 0.41881
6 4F8L GAL 0.002426 0.41396
7 3HF3 FMN 0.02101 0.41174
8 3F81 STT 0.000355 0.40452
9 2AE2 NAP 0.01921 0.4035
10 2AE2 NAP 0.01921 0.4035
11 2AE2 NAP 0.01921 0.4035
12 1VYP FMN 0.006259 0.40332
13 1VYP TNF 0.005946 0.40332
14 4HXY NDP 0.0138 0.40277
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