Receptor
PDB id Resolution Class Description Source Keywords
2IBN 1.5 Å EC: 1.13.99.1 CRYSTAL STRUCTURE OF HUMAN MYO-INOSITOL OXYGENASE (MIOX) HOMO SAPIENS REDUCTASE INOSITOL DIIRON STRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOPHYSICAL CHARACTERIZATION OF HUMAN MYO-INOSITOL OXYGENASE J.BIOL.CHEM. V. 283 15209 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CYS A:708;
B:707;
Invalid;
Invalid;
none;
none;
submit data
121.158 C3 H7 N O2 S C([C@...
FE A:703;
A:704;
B:705;
B:706;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
I1N A:710;
B:709;
Valid;
Valid;
none;
none;
submit data
178.14 C6 H10 O6 C1([C...
SO4 A:701;
B:702;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2IBN 1.5 Å EC: 1.13.99.1 CRYSTAL STRUCTURE OF HUMAN MYO-INOSITOL OXYGENASE (MIOX) HOMO SAPIENS REDUCTASE INOSITOL DIIRON STRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOPHYSICAL CHARACTERIZATION OF HUMAN MYO-INOSITOL OXYGENASE J.BIOL.CHEM. V. 283 15209 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2IBN - I1N C6 H10 O6 C1([C@@H](....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HUO - INS C6 H12 O6 C1(C(C(C(C....
2 3BXD Ki = 62 uM INS C6 H12 O6 C1(C(C(C(C....
3 2IBN - I1N C6 H10 O6 C1([C@@H](....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HUO - INS C6 H12 O6 C1(C(C(C(C....
2 3BXD Ki = 62 uM INS C6 H12 O6 C1(C(C(C(C....
3 2IBN - I1N C6 H10 O6 C1([C@@H](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: I1N; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 I1N 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2IBN; Ligand: I1N; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 2ibn.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1E6E FAD 0.04999 0.40115 2.34375
2 1T90 NAD 0.02678 0.41037 2.8
3 4OUJ LBT 0.008224 0.41249 3.2
4 1QM5 PLP 0.01179 0.44225 3.6
5 2D24 XYS XYS 0.01376 0.40263 3.6
6 5FJN BE2 0.02805 0.4226 4
7 5FJN FAD 0.02526 0.4226 4
8 2Q46 NAP 0.036 0.40128 4
9 4ZGR NGA GAL 0.001996 0.44678 5.26316
10 4N6W FLC 0.002357 0.41551 12.2807
11 2ZQO NGA 0.005913 0.42049 13.0769
12 4MLN ODV 0.0002079 0.47412 14.2857
13 4MLM TLA 0.0004126 0.43565 14.2857
14 1K97 CIR 0.04864 0.40273 15.6
15 1K97 ASP 0.04864 0.40273 15.6
Pocket No.: 2; Query (leader) PDB : 2IBN; Ligand: I1N; Similar sites found: 12
This union binding pocket(no: 2) in the query (biounit: 2ibn.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1O9J NAD 0.03809 0.40799 1.6
2 3IHG FAD 0.003621 0.46102 2
3 9LDT NAD 0.02964 0.4144 2
4 2ADD SUC 0.01256 0.40164 2.8
5 3AJ6 NGA 0.009221 0.4097 3.2
6 1SOW NAD 0.03691 0.41215 3.6
7 4LO2 GAL BGC 0.005394 0.42004 4.4
8 2AMT GPP 0.02739 0.41144 4.40252
9 3NBC LAT 0.007638 0.41157 6.75676
10 1KNR FAD 0.01731 0.43344 6.8
11 1Q3Q ANP 0.04124 0.40201 12
12 1USF FMN 0.02701 0.41457 15.1685
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