Fluorine in PDB 3o23: Human Unphosphorylated IGF1-R Kinase Domain in Complex with An Hydantoin Inhibitor

All present enzymatic activity of Human Unphosphorylated IGF1-R Kinase Domain in Complex with An Hydantoin Inhibitor:
2.7.10.1;

The structure of Human Unphosphorylated IGF1-R Kinase Domain in Complex with An Hydantoin Inhibitor, PDB code: 3o23 was solved by S.Maignan, J.P.Guilloteau, A.Dupuy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.768, 48.755, 70.730, 90.00, 98.74, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the Human Unphosphorylated IGF1-R Kinase Domain in Complex with An Hydantoin Inhibitor (pdb code 3o23). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human Unphosphorylated IGF1-R Kinase Domain in Complex with An Hydantoin Inhibitor, PDB code: 3o23:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human Unphosphorylated IGF1-R Kinase Domain in Complex with An Hydantoin Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Unphosphorylated IGF1-R Kinase Domain in Complex with An Hydantoin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:45.3 occ:1.00 F26 A:MQY1 0.0 45.3 1.0 C20 A:MQY1 1.3 46.0 1.0 F27 A:MQY1 2.2 46.3 1.0 F28 A:MQY1 2.2 45.9 1.0 S17 A:MQY1 2.5 45.5 1.0 O22 A:MQY1 3.0 45.9 1.0 O21 A:MQY1 3.0 45.2 1.0 CD2 A:LEU1126 3.4 31.1 1.0 CE1 A:PHE1131 3.5 40.4 1.0 CZ A:PHE1131 3.6 41.5 1.0 CD1 A:LEU1126 3.7 30.0 1.0 C15 A:MQY1 4.0 45.0 1.0 CG A:LEU1126 4.2 31.4 1.0 CD1 A:PHE1131 4.2 40.3 1.0 CE2 A:PHE1057 4.2 49.3 1.0 CE2 A:PHE1131 4.3 42.3 1.0 CG1 A:VAL1062 4.5 35.6 1.0 CD2 A:HIS1133 4.6 28.8 1.0 CD2 A:PHE1057 4.7 49.0 1.0 C11 A:MQY1 4.7 44.4 1.0 CG2 A:ILE1151 4.8 29.2 1.0 C12 A:MQY1 4.8 44.2 1.0 CG A:PHE1131 4.8 39.4 1.0 CD2 A:PHE1131 4.9 40.3 1.0 CZ A:PHE1057 5.0 49.0 1.0

Fluorine binding site 2 out of 3 in the Human Unphosphorylated IGF1-R Kinase Domain in Complex with An Hydantoin Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Unphosphorylated IGF1-R Kinase Domain in Complex with An Hydantoin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:46.3 occ:1.00 F27 A:MQY1 0.0 46.3 1.0 C20 A:MQY1 1.3 46.0 1.0 F26 A:MQY1 2.2 45.3 1.0 F28 A:MQY1 2.2 45.9 1.0 S17 A:MQY1 2.5 45.5 1.0 O21 A:MQY1 2.9 45.2 1.0 C15 A:MQY1 3.1 45.0 1.0 O A:ILE1151 3.3 32.8 1.0 C12 A:MQY1 3.4 44.2 1.0 CG1 A:VAL1062 3.6 35.6 1.0 O22 A:MQY1 3.7 45.9 1.0 CA A:GLY1152 3.7 35.9 1.0 C A:ILE1151 3.8 32.9 1.0 CG2 A:ILE1151 3.8 29.2 1.0 O A:GLY1152 3.9 35.8 1.0 N A:GLY1152 4.0 33.9 1.0 C11 A:MQY1 4.0 44.4 1.0 C A:GLY1152 4.0 38.1 1.0 CD1 A:LEU1126 4.3 30.0 1.0 CB A:ILE1151 4.4 30.3 1.0 C6 A:MQY1 4.6 44.0 1.0 CD2 A:HIS1133 4.7 28.8 1.0 NE2 A:HIS1133 4.7 28.9 1.0 CD2 A:LEU1126 4.7 31.1 1.0 CA A:ILE1151 4.8 31.9 1.0 CB A:VAL1062 5.0 35.7 1.0 C5 A:MQY1 5.0 43.9 1.0 N A:ASP1153 5.0 40.9 1.0

Fluorine binding site 3 out of 3 in the Human Unphosphorylated IGF1-R Kinase Domain in Complex with An Hydantoin Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Unphosphorylated IGF1-R Kinase Domain in Complex with An Hydantoin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:45.9 occ:1.00 F28 A:MQY1 0.0 45.9 1.0 C20 A:MQY1 1.3 46.0 1.0 F26 A:MQY1 2.2 45.3 1.0 F27 A:MQY1 2.2 46.3 1.0 S17 A:MQY1 2.6 45.5 1.0 O22 A:MQY1 2.9 45.9 1.0 C15 A:MQY1 3.1 45.0 1.0 C11 A:MQY1 3.2 44.4 1.0 O A:GLY1152 3.7 35.8 1.0 O21 A:MQY1 3.7 45.2 1.0 NE2 A:HIS1133 3.8 28.9 1.0 CD2 A:HIS1133 4.0 28.8 1.0 CZ A:PHE1131 4.1 41.5 1.0 C A:GLY1152 4.1 38.1 1.0 C12 A:MQY1 4.1 44.2 1.0 CB A:ASP1153 4.2 45.2 1.0 CE1 A:PHE1131 4.3 40.4 1.0 C5 A:MQY1 4.4 43.9 1.0 CA A:GLY1152 4.6 35.9 1.0 CE1 A:HIS1133 4.8 29.8 1.0 N A:ASP1153 4.8 40.9 1.0 CG2 A:ILE1151 4.9 29.2 1.0 CG A:HIS1133 5.0 29.1 1.0

D.Lesuisse, J.Mauger, C.Nemecek, S.Maignan, J.Boiziau, G.Harlow, A.Hittinger, S.Ruf, H.Strobel, A.Nair, K.Ritter, J.L.Malleron, A.Dagallier, Y.El-Ahmad, J.P.Guilloteau, H.Guizani, H.Bouchard, C.Venot. Discovery of the First Non-Atp Competitive Igf-1R Kinase Inhibitors: Advantages in Comparison with Competitive Inhibitors Bioorg.Med.Chem.Lett. V. 21 2224 2011.
ISSN: ISSN 0960-894X
PubMed: 21441024
DOI: 10.1016/J.BMCL.2011.03.003