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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 STRUCTURALCONSORTIUM SGC OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOPHYSICAL CHARACTERIZATION OF HUMA 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 STRUCTURALCONSORTIUM SGC OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOPHYSICAL CHARACTERIZATION OF HUMA 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: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 I1N 1 1
2 ISE 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 with APoc: 31
This union binding pocket(no: 1) in the query (biounit: 2ibn.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3QLM PLM None
2 2CDU FAD 1.6
3 2Z48 NGA 2
4 1HYH NAD 2
5 2HJR APR 2
6 1E6E FAD 2.34375
7 2FLI DX5 2.72727
8 2ZJ1 NAD 2.8
9 2ZJ1 ARJ 2.8
10 1T90 NAD 2.8
11 4OUJ LBT 3.2
12 4W97 UCA 3.5
13 1QM5 PLP 3.6
14 2D24 XYS XYS 3.6
15 5FJN BE2 4
16 5FJN FAD 4
17 1H16 DTL 4
18 2Q46 NAP 4
19 1KNM LAT 4.61538
20 3ZZQ TRP 4.61538
21 4ARE FLC 4.8
22 1GA8 DEL 4.8
23 4ZGR NGA GAL 5.26316
24 3NBC LAT 6.75676
25 4X6X S74 9.2
26 4N6W FLC 12.2807
27 2ZQO NGA 13.0769
28 4MLN ODV 14.2857
29 4MLM TLA 14.2857
30 1K97 CIR 15.6
31 1K97 ASP 15.6
Pocket No.: 2; Query (leader) PDB : 2IBN; Ligand: I1N; Similar sites found with APoc: 40
This union binding pocket(no: 2) in the query (biounit: 2ibn.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5BSH PRO 1.6
2 1O9J NAD 1.6
3 3IHG FAD 2
4 4PLT OXM 2
5 9LDT NAD 2
6 9LDB NAD 2
7 4PLT NAI 2
8 1LDN NAD 2.4
9 5Z99 SLB 2.8
10 4AR8 IP8 GLY PRO ALA 2.8
11 2ADD SUC 2.8
12 3AJ6 NGA 3.2
13 5GLN XYS 3.2
14 5GLN XYP XYP XYP 3.2
15 1SOW NAD 3.6
16 1E4E PHY 3.6
17 3EFV NAD 4
18 5X5U NAD 4
19 4LO2 GAL BGC 4.4
20 2AMT GPP 4.40252
21 1P1C SAH 4.52261
22 1GA8 UPF 4.8
23 1LDM NAD 5.6
24 2JDU MFU 6.08696
25 6AMI TRP 6.4
26 2YB9 HA0 6.4
27 6CUZ FEV 6.4
28 1VJO PLP 6.4
29 6AM8 PLT 6.4
30 1HDR NAD 6.55738
31 1KNR FAD 6.8
32 6CEP OXM 7.2
33 6CEP NAD 7.2
34 4ZFL 4NK 7.69231
35 1GUZ NAD 8.8
36 6GNF ADP 9.2
37 5IUW NAD 10.4
38 5IUW IAC 10.4
39 1Q3Q ANP 12
40 1USF FMN 15.1685
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