Fluorine in PDB 5x72: The Crystal Structure Pde Delta in Complex with (Rac)-P9

The structure of The Crystal Structure Pde Delta in Complex with (Rac)-P9, PDB code: 5x72 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)	48.12 / 1.95
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	55.568, 55.568, 115.465, 90.00, 90.00, 120.00
R / Rfree (%)	18.7 / 23.1

The binding sites of Fluorine atom in the The Crystal Structure Pde Delta in Complex with (Rac)-P9 (pdb code 5x72). 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 (Rac)-P9, PDB code: 5x72:
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 (Rac)-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 (Rac)-P9 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:27.4 occ:1.00 FAX A:P59201 0.0 27.4 1.0 CAS A:P59201 1.3 24.4 1.0 CAL A:P59201 2.3 21.8 1.0 CAT A:P59201 2.3 22.1 1.0 CAH A:P59201 2.6 22.7 1.0 NAG A:P59201 3.1 20.9 1.0 CB A:VAL145 3.4 12.0 1.0 CG1 A:VAL145 3.5 12.8 1.0 CAW A:P59201 3.5 22.6 1.0 CAU A:P59201 3.6 20.7 1.0 CD2 A:LEU147 3.7 16.5 1.0 CG2 A:VAL145 3.7 12.3 1.0 CG1 A:ILE129 3.7 17.9 1.0 CB A:ILE129 3.9 15.7 1.0 CAV A:P59201 4.0 22.4 1.0 NAI A:P59201 4.1 23.3 1.0 CAE A:P59201 4.3 20.1 1.0 CG2 A:ILE129 4.4 17.4 1.0 CG A:LEU147 4.5 15.2 1.0 CAC A:P69202 4.6 33.8 1.0 CD1 A:LEU147 4.7 16.5 1.0 O A:HOH331 4.7 12.7 1.0 CAK A:P59201 4.7 27.0 1.0 CA A:VAL145 4.8 11.6 1.0 O A:VAL145 4.9 11.7 1.0 CD1 A:LEU38 4.9 23.6 1.0 CAD A:P69202 5.0 38.6 1.0

Fluorine binding site 2 out of 2 in the The Crystal Structure Pde Delta in Complex with (Rac)-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 (Rac)-P9 within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:42.1 occ:1.00 FAX A:P69202 0.0 42.1 1.0 CAS A:P69202 1.4 47.4 1.0 CAT A:P69202 2.4 43.5 1.0 CAL A:P69202 2.4 44.5 1.0 CAH A:P69202 2.8 42.5 1.0 CZ2 A:TRP90 2.9 34.0 1.0 NAG A:P69202 3.2 43.8 1.0 CH2 A:TRP90 3.2 30.8 1.0 CG2 A:ILE109 3.2 43.3 1.0 CAP A:P59201 3.5 31.7 1.0 CE2 A:TRP90 3.6 33.0 1.0 CAU A:P69202 3.6 47.5 1.0 CAW A:P69202 3.7 43.3 1.0 CZ3 A:TRP90 4.0 30.3 1.0 CAE A:P69202 4.1 37.7 1.0 CAV A:P69202 4.1 46.0 1.0 CAQ A:P59201 4.2 37.8 1.0 CB A:ILE109 4.3 43.0 1.0 NAI A:P69202 4.3 37.7 1.0 NE1 A:TRP90 4.3 35.8 1.0 CD2 A:TRP90 4.4 30.7 1.0 CAO A:P59201 4.4 28.4 1.0 CE3 A:TRP90 4.6 29.0 1.0 CAD A:P69202 4.7 38.6 1.0 O A:ILE109 4.9 41.1 1.0 CB A:ALA111 4.9 52.3 1.0 C A:ILE109 4.9 43.4 1.0 CAN A:P69202 4.9 35.0 1.0 N A:ALA111 4.9 52.5 1.0 CAF A:P69202 4.9 31.4 1.0 CA A:ALA111 4.9 52.4 1.0 O A:GLU110 5.0 49.6 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