Receptor
PDB id Resolution Class Description Source Keywords
4Y94 2.4 Å EC: 2.7.1.112 CRYSTAL STRUCTURE OF THE PH-TH MODULE OF BRUTON'S TYROSINE K BOUND TO INOSITOL HEXAKISPHOSPHATE BOS TAURUS BTK PH DOMAIN TYROSINE KINASE INOSITOL HEXAKISPHOSPHATE TRANSFERASE
Ref.: AUTOINHIBITION OF BRUTON'S TYROSINE KINASE (BTK) AN ACTIVATION BY SOLUBLE INOSITOL HEXAKISPHOSPHATE. ELIFE V. 4 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IHP D:201;
D:202;
A:502;
B:201;
A:501;
C:201;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
 Kd = 238 nM
660.035 C6 H18 O24 P6 C1(C(...
ZN A:503;
B:202;
C:202;
D:203;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
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: IHP; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 IHP 1 1
2 I6P 1 1
3 I5P 0.652174 1
4 5MY 0.652174 1
5 5IP 0.652174 1
6 IP5 0.652174 1
7 I0P 0.608696 0.965517
8 O81 0.6 0.965517
9 2YN 0.6 0.965517
10 I7P 0.6 0.965517
11 I8P 0.6 0.965517
12 I4P 0.571429 1
13 5A2 0.555556 0.8
14 4WZ 0.555556 0.8
15 5A3 0.555556 0.8
16 2IP 0.545455 0.933333
17 4IP 0.538462 0.965517
18 ITP 0.52 0.933333
19 IP2 0.5 0.933333
20 I3S 0.481481 0.933333
21 I3P 0.481481 0.933333
22 I4D 0.48 0.9
23 0EJ 0.46875 0.823529
24 4WY 0.454545 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: IHP; Similar ligands found: 1
No: Ligand Similarity coefficient
1 IHS 0.9562
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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