Fluorine in PDB 5x73: The Crystal Structure Pde Delta in Complex with R-P9

The structure of The Crystal Structure Pde Delta in Complex with R-P9, PDB code: 5x73 was solved by Y.Jiang, C.Zhuang, L.Chen, R.Wang, F.Wang, C.Sheng, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.11 / 2.50
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	55.550, 55.550, 115.340, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 24.5

The binding sites of Fluorine atom in the The Crystal Structure Pde Delta in Complex with R-P9 (pdb code 5x73). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Crystal Structure Pde Delta in Complex with R-P9, PDB code: 5x73:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The Crystal Structure Pde Delta in Complex with R-P9


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure Pde Delta in Complex with R-P9 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:60.6 occ:1.00 FAX A:P59201 0.0 60.6 1.0 CAS A:P59201 1.4 57.3 1.0 CAL A:P59201 2.4 56.6 1.0 CAT A:P59201 2.4 57.4 1.0 CAH A:P59201 2.7 64.4 1.0 NAG A:P59201 3.0 55.2 1.0 CG1 A:VAL145 3.4 57.3 1.0 CB A:VAL145 3.5 56.5 1.0 CAW A:P59201 3.6 60.0 1.0 CD1 A:LEU147 3.7 62.4 0.5 CAU A:P59201 3.7 54.5 1.0 CG1 A:ILE129 3.8 54.1 1.0 CD2 A:LEU147 3.8 53.1 0.5 CG2 A:VAL145 3.8 51.6 1.0 CB A:ILE129 3.9 48.6 1.0 NAI A:P59201 4.1 66.5 1.0 CAV A:P59201 4.2 57.1 1.0 CAE A:P59201 4.2 52.5 1.0 CG2 A:ILE129 4.4 52.0 1.0 CG A:LEU147 4.5 51.5 0.5 CAO A:P59202 4.6 93.7 1.0 CG A:LEU147 4.6 56.7 0.5 CAK A:P59201 4.7 67.5 1.0 CD1 A:LEU38 4.7 66.5 1.0 CAP A:P59202 4.7 85.9 1.0 CD1 A:LEU147 4.8 52.0 0.5 O A:HOH304 4.8 44.8 1.0 CAD A:P59201 4.9 59.6 1.0 CA A:VAL145 4.9 49.2 1.0 O A:VAL145 4.9 56.7 1.0 CD2 A:LEU147 4.9 55.6 0.5

Fluorine binding site 2 out of 2 in the The Crystal Structure Pde Delta in Complex with R-P9


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Crystal Structure Pde Delta in Complex with R-P9 within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:0.0 occ:1.00 FAX A:P59202 0.0 0.0 1.0 CAS A:P59202 1.3 0.3 1.0 CAT A:P59202 2.3 0.8 1.0 CAL A:P59202 2.3 0.2 1.0 CAH A:P59202 2.7 97.4 1.0 CZ2 A:TRP90 3.2 86.8 1.0 NAG A:P59202 3.2 83.9 1.0 CG2 A:ILE109 3.3 76.1 1.0 CAU A:P59202 3.6 0.8 1.0 CAW A:P59202 3.6 0.5 1.0 CH2 A:TRP90 3.9 85.3 1.0 CAV A:P59202 4.1 0.9 1.0 CE2 A:TRP90 4.1 79.2 1.0 NAI A:P59202 4.1 86.7 1.0 O A:GLU110 4.2 94.0 1.0 CAP A:P59201 4.3 74.1 1.0 C A:GLU110 4.4 0.2 1.0 CB A:ILE109 4.4 79.2 1.0 N A:ALA111 4.4 0.1 1.0 NE1 A:TRP90 4.5 81.4 1.0 CAE A:P59202 4.5 77.1 1.0 O A:ILE109 4.5 75.3 1.0 OE2 A:GLU88 4.6 87.4 1.0 CA A:ALA111 4.6 0.3 1.0 CAK A:P59202 4.6 92.2 1.0 C A:ILE109 4.6 76.5 1.0 CB A:ALA111 4.7 95.9 1.0 OE1 A:GLU88 4.7 96.9 1.0 N A:GLU110 4.8 90.1 1.0 CAN A:P59202 4.8 94.5 1.0 CAQ A:P59201 4.9 82.5 1.0 CD A:GLU88 4.9 89.7 1.0

Y.Jiang, C.Zhuang, L.Chen, J.Lu, G.Dong, Z.Miao, W.Zhang, J.Li, C.Sheng. Structural Biology-Inspired Discovery of Novel Kras-Pde Delta Inhibitors J. Med. Chem. V. 60 9400 2017.
ISSN: ISSN 1520-4804
PubMed: 28929751
DOI: 10.1021/ACS.JMEDCHEM.7B01243