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 C1(C(...
View in 3D viewer
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 224 families.
1 1BTN Kd = 40 uM I3P C6 H15 O15 P3 C1(C(C(C(C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 172 families.
1 1BTN Kd = 40 uM I3P C6 H15 O15 P3 C1(C(C(C(C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 145 families.
1 1BTN Kd = 40 uM I3P C6 H15 O15 P3 C1(C(C(C(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: I3P; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 I3S 1 1
2 I3P 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 I5P 0.6 0.933333
10 5IP 0.6 0.933333
11 IP5 0.6 0.933333
12 5MY 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: 17
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 4AGI SFU 0.001245 0.41646
7 3HF3 FMN 0.02101 0.41174
8 2AE2 NAP 0.01921 0.4035
9 2AE2 NAP 0.01921 0.4035
10 2AE2 PTO 0.01921 0.4035
11 2AE2 NAP 0.01921 0.4035
12 2AE2 PTO 0.01921 0.4035
13 2AE2 PTO 0.01921 0.4035
14 1VYP FMN 0.006259 0.40332
15 1VYP TNF 0.005946 0.40332
16 4HXY NDP 0.0138 0.40277
17 1Y1P NMN AMP PO4 0.01105 0.40214
Feedback