Fluorine in PDB 5x74: The Crystal Structure Pde Delta in Complex with Compound (R, R)-1G

The structure of The Crystal Structure Pde Delta in Complex with Compound (R, R)-1G, PDB code: 5x74 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)	36.94 / 2.25
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	55.700, 55.700, 114.902, 90.00, 90.00, 120.00
R / Rfree (%)	18.1 / 24.1

The binding sites of Fluorine atom in the The Crystal Structure Pde Delta in Complex with Compound (R, R)-1G (pdb code 5x74). 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 Compound (R, R)-1G, PDB code: 5x74:
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 Compound (R, R)-1G


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 Compound (R, R)-1G within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:44.6 occ:1.00 FAS A:JAY201 0.0 44.6 1.0 CAN A:JAY201 1.3 39.1 1.0 CAL A:JAY201 2.3 37.5 1.0 CAO A:JAY201 2.3 40.4 1.0 CAH A:JAY201 2.7 36.6 1.0 NAG A:JAY201 3.2 36.3 1.0 CG1 A:VAL145 3.4 33.3 1.0 CD2 A:LEU147 3.5 40.1 1.0 CAR A:JAY201 3.5 38.8 1.0 CB A:VAL145 3.6 31.2 1.0 CAP A:JAY201 3.6 38.6 1.0 CG1 A:ILE129 3.9 30.5 1.0 CG2 A:VAL145 4.0 32.9 1.0 CAQ A:JAY201 4.1 42.5 1.0 NAI A:JAY201 4.1 39.1 1.0 CB A:ILE129 4.3 27.9 1.0 CG A:LEU147 4.3 34.4 1.0 CAE A:JAY201 4.3 35.5 1.0 CD1 A:LEU38 4.6 38.6 1.0 CAX A:JAY201 4.6 47.0 1.0 CD1 A:LEU147 4.6 34.9 1.0 CAM A:JAY201 4.8 43.4 1.0 CB A:ALA47 4.9 33.4 1.0 CG2 A:ILE129 4.9 33.2 1.0 CAT A:JAY201 4.9 48.9 1.0 O A:VAL145 4.9 29.1 1.0 CA A:VAL145 5.0 27.6 1.0

Fluorine binding site 2 out of 2 in the The Crystal Structure Pde Delta in Complex with Compound (R, R)-1G


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 Compound (R, R)-1G within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:87.5 occ:1.00 FBM A:JAY201 0.0 87.5 1.0 CBH A:JAY201 1.2 67.8 1.0 CBI A:JAY201 2.2 62.2 1.0 CBG A:JAY201 2.2 60.3 1.0 CBF A:JAY201 2.7 48.9 1.0 CG2 A:ILE109 3.3 46.0 1.0 CZ2 A:TRP90 3.3 58.7 1.0 CBJ A:JAY201 3.4 60.1 1.0 NBE A:JAY201 3.4 45.7 1.0 CBL A:JAY201 3.5 50.7 1.0 CBK A:JAY201 3.9 54.9 1.0 CH2 A:TRP90 3.9 58.7 1.0 NBA A:JAY201 3.9 49.6 1.0 O A:SER110 4.1 54.5 1.0 CAZ A:JAY201 4.2 52.4 1.0 NAV A:JAY201 4.2 53.5 1.0 CE2 A:TRP90 4.2 54.8 1.0 CB A:ILE109 4.3 43.1 1.0 O A:ILE109 4.3 42.5 1.0 C A:SER110 4.3 56.0 1.0 N A:ALA111 4.4 61.9 1.0 C A:ILE109 4.5 42.0 1.0 CA A:ALA111 4.5 64.1 1.0 NE1 A:TRP90 4.6 49.9 1.0 OE2 A:GLU88 4.7 66.5 1.0 CAY A:JAY201 4.7 50.5 1.0 CAU A:JAY201 4.7 54.1 1.0 CBD A:JAY201 4.7 44.6 1.0 N A:SER110 4.9 46.5 1.0 CB A:ALA111 5.0 64.1 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