Receptor
PDB id Resolution Class Description Source Keywords
5IJJ 1.95 Å NON-ENZYME: OTHER STRUCTURE OF THE SPX DOMAIN OF CHAETOMIUM THERMOPHILUM GLYCEROPHOSPHODIESTER PHOSPHODIESTERASE 1 IN COMPLEX WITH IH EXAKISPHOSPHATE (INSP6) CHAETOMIUM THERMOPHILUM HELICAL BUNDLE ALPHA-HELICAL HAIRPIN INOSITOL PHOSPHATE BIPROTEIN-PROTEIN INTERACTION HYDROLASE INOSITOL POLYPHOSPHBINDING PROTEIN
Ref.: CONTROL OF EUKARYOTIC PHOSPHATE HOMEOSTASIS BY INOS POLYPHOSPHATE SENSOR DOMAINS. SCIENCE V. 352 986 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO B:502;
A:502;
B:503;
A:501;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
I6P A:500;
B:500;
B:501;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
660.035 C6 H18 O24 P6 C1(C(...
ACT A:503;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IJJ 1.95 Å NON-ENZYME: OTHER STRUCTURE OF THE SPX DOMAIN OF CHAETOMIUM THERMOPHILUM GLYCEROPHOSPHODIESTER PHOSPHODIESTERASE 1 IN COMPLEX WITH IH EXAKISPHOSPHATE (INSP6) CHAETOMIUM THERMOPHILUM HELICAL BUNDLE ALPHA-HELICAL HAIRPIN INOSITOL PHOSPHATE BIPROTEIN-PROTEIN INTERACTION HYDROLASE INOSITOL POLYPHOSPHBINDING PROTEIN
Ref.: CONTROL OF EUKARYOTIC PHOSPHATE HOMEOSTASIS BY INOS POLYPHOSPHATE SENSOR DOMAINS. SCIENCE V. 352 986 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5IJJ - I6P C6 H18 O24 P6 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 1068 families.
1 5IJJ - I6P C6 H18 O24 P6 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 922 families.
1 5IJJ - I6P C6 H18 O24 P6 C1(C(C(C(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: I6P; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 I6P 1 1
2 IHP 1 1
3 IP5 0.652174 1
4 5MY 0.652174 1
5 I5P 0.652174 1
6 5IP 0.652174 1
7 I0P 0.608696 0.965517
8 I7P 0.6 0.965517
9 I8P 0.6 0.965517
10 2YN 0.6 0.965517
11 I4P 0.571429 1
12 5A2 0.555556 0.8
13 5A3 0.555556 0.8
14 4WZ 0.555556 0.8
15 2IP 0.545455 0.933333
16 4IP 0.538462 0.965517
17 ITP 0.52 0.933333
18 IP2 0.5 0.933333
19 I3S 0.481481 0.933333
20 I3P 0.481481 0.933333
21 I4D 0.48 0.9
22 0EJ 0.46875 0.823529
23 4WY 0.454545 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IJJ; Ligand: I6P; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 5ijj.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RC8 STE 0.01579 0.41893 1.04167
2 5UGW GSH 0.01694 0.41738 1.14286
3 5KOR GDP 0.01833 0.41281 2.08333
4 3TDC 0EU 0.03137 0.41167 2.08333
5 5NE5 KIF 0.01839 0.4078 2.08333
6 2HW2 RFP 0.01751 0.41652 2.7972
7 4IEH 1E9 0.01576 0.42074 2.95858
8 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.005363 0.43712 3.125
9 2HQU DUP 0.009464 0.42589 3.65854
10 5G3N X28 0.009174 0.42993 3.93701
11 5AZC PGT 0.01985 0.45602 4.16667
12 4UCC ZKW 0.001833 0.46051 4.6875
13 3WCA FPS 0.04574 0.4027 4.6875
14 4MKF AP5 0.02555 0.4239 5.52995
15 1YBU APC 0.006361 0.42743 6.52174
16 4RW3 TDA 0.005888 0.44699 7.8125
17 4RW3 PLM 0.001873 0.44216 7.8125
18 1TV5 N8E 0.007961 0.41724 7.8125
19 2ZKJ ADP 0.01508 0.43796 8.33333
20 3PNL ADP 0.02659 0.40687 9.375
21 1L6O SER LEU LYS LEU MET THR THR VAL 0.03255 0.40374 9.47368
22 5OCA 9QZ 0.005856 0.4351 9.52381
23 1RJD SAM 0.0211 0.40658 10.9375
24 2O5L MNR 0.02251 0.40181 11.1111
25 2QQC AG2 0.01075 0.40469 11.3208
26 1N13 AG2 0.01123 0.40368 11.5385
27 1J78 OLA 0.01456 0.41295 11.9792
28 3AWJ COA 0.02774 0.4008 13.0208
29 1W96 S1A 0.02336 0.4041 14.5833
30 4A7W GTP 0.002078 0.44996 20.8333
Pocket No.: 2; Query (leader) PDB : 5IJJ; Ligand: I6P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5ijj.bio2) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5IJJ; Ligand: I6P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5ijj.bio2) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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