Receptor
PDB id Resolution Class Description Source Keywords
1B55 2.4 Å EC: 2.7.1.112 PH DOMAIN FROM BRUTON'S TYROSINE KINASE IN COMPLEX WITH INOS 4,5-TETRAKISPHOSPHATE HOMO SAPIENS TRANSFERASE PH DOMAIN BTK MOTIF ZINC BINDING X-LINKED AGAMMAGLOBULINEMIA TYROSINE-PROTEIN KINASE INOSITOL 134TETRAKISPHOSPHATE
Ref.: STRUCTURE OF THE PH DOMAIN FROM BRUTON'S TYROSINE K COMPLEX WITH INOSITOL 1,3,4,5-TETRAKISPHOSPHATE. STRUCTURE FOLD.DES. V. 7 449 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4IP A:171;
B:172;
 Valid;
Valid;
 none;
none;
 Kd = 40 nM
500.075 C6 H16 O18 P4 [C@H]...
ZN A:1;
B:171;
 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
1B55 2.4 Å EC: 2.7.1.112 PH DOMAIN FROM BRUTON'S TYROSINE KINASE IN COMPLEX WITH INOS 4,5-TETRAKISPHOSPHATE HOMO SAPIENS TRANSFERASE PH DOMAIN BTK MOTIF ZINC BINDING X-LINKED AGAMMAGLOBULINEMIA TYROSINE-PROTEIN KINASE INOSITOL 134TETRAKISPHOSPHATE
Ref.: STRUCTURE OF THE PH DOMAIN FROM BRUTON'S TYROSINE K COMPLEX WITH INOSITOL 1,3,4,5-TETRAKISPHOSPHATE. STRUCTURE FOLD.DES. V. 7 449 1999
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1B55 Kd = 40 nM 4IP C6 H16 O18 P4 [C@H]1([C@....
2 1BWN Kd = 87 nM 4IP C6 H16 O18 P4 [C@H]1([C@....
3 4Y94 Kd = 238 nM IHP C6 H18 O24 P6 C1(C(C(C(C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1B55 Kd = 40 nM 4IP C6 H16 O18 P4 [C@H]1([C@....
2 1BWN Kd = 87 nM 4IP C6 H16 O18 P4 [C@H]1([C@....
3 4Y94 Kd = 238 nM IHP C6 H18 O24 P6 C1(C(C(C(C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1B55 Kd = 40 nM 4IP C6 H16 O18 P4 [C@H]1([C@....
2 1BWN Kd = 87 nM 4IP C6 H16 O18 P4 [C@H]1([C@....
3 4Y94 Kd = 238 nM IHP C6 H18 O24 P6 C1(C(C(C(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 : 1B55; Ligand: 4IP; 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: 1b55.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1B55; Ligand: 4IP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1b55.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1B55; Ligand: 4IP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1b55.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1B55; Ligand: 4IP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1b55.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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