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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 11 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 10 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
Ligand no: 1; Ligand: 4IP; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 4IP 1 1
2 I3S 0.724138 0.966667
3 I3P 0.724138 0.966667
4 5MY 0.714286 0.965517
5 5IP 0.714286 0.965517
6 IP5 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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1B55; Ligand: 4IP; Similar sites found with APoc: 41
This union binding pocket(no: 1) in the query (biounit: 1b55.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1RGE 2GP None
2 1A78 TDG None
3 1FUT 2GP None
4 2XMY CDK None
5 4F8L AES None
6 4CQK PIO None
7 1Y7P RIP 1.77515
8 3WUD GLC GAL 2.20588
9 2Z49 AMG 2.36686
10 2Z48 NGA 2.36686
11 6FTB M0E 2.36686
12 3FXU TSU 2.95858
13 1UNQ 4IP 3.2
14 1YQC GLV 3.5503
15 3DGY 2GP 4.12371
16 5D9G GLU ASN LEU TYR PHE GLN 4.73373
17 2XG5 EC2 4.73373
18 2XG5 EC5 4.73373
19 4CLI 5P8 4.73373
20 3OYW TDG 5.22388
21 1SLT NDG GAL 5.22388
22 1W6O LAT 5.22388
23 1GZW GAL BGC 5.22388
24 1W1G 4PT 5.29801
25 3B8Y ADA ADA ADA ADA 5.32544
26 5C79 PBU 5.33333
27 1FAO 4IP 7.14286
28 6E2O S0L 7.69231
29 2XK9 XK9 9.46746
30 5EW9 5VC 9.46746
31 1UW1 ADP 10
32 3LJU IP9 10.6509
33 5D3X 4IP 12.5749
34 1UPR 4IP 14.6341
35 2R0D 4IP 15.3846
36 4KAX 4IP 16.1491
37 2I5F 5IP 17.4312
38 1FHW I5P 20.155
39 2R09 4IP 27.2189
40 1FHX 4IP 35.6589
41 1U29 I3P 41.8605
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: 9
This union binding pocket(no: 3) in the query (biounit: 1b55.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4GLW NMN 3.5503
2 2Y7P SAL 3.5503
3 1ZK7 FAD 4.14201
4 2P7Q GG6 4.51128
5 1W6P NDG GAL 5.22388
6 4JOB TLA 5.32544
7 1KJ1 MAN 6.42202
8 1TDF NAP 6.50888
9 2GJ5 VD3 9.25926
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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