Fluorine in PDB 6tw9: HUMRADA22F in Complex with CAM833

The structure of HUMRADA22F in Complex with CAM833, PDB code: 6tw9 was solved by G.Fischer, M.E.Marsh, D.E.Scott, A.G.Coyne, J.Skidmore, C.Abell, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.19 / 1.52
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.376, 61.213, 87.678, 90, 90, 90
R / Rfree (%)	15.6 / 17.2

The structure of HUMRADA22F in Complex with CAM833 also contains other interesting chemical elements:

Calcium	(Ca)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the HUMRADA22F in Complex with CAM833 (pdb code 6tw9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the HUMRADA22F in Complex with CAM833, PDB code: 6tw9:

Fluorine binding site 1 out of 1 in the HUMRADA22F in Complex with CAM833


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of HUMRADA22F in Complex with CAM833 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:11.1 occ:1.00 F A:O08401 0.0 11.1 1.0 C20 A:O08401 1.3 9.2 1.0 C19 A:O08401 2.3 9.4 1.0 C21 A:O08401 2.4 10.6 1.0 HD11 A:ILE171 2.4 10.6 1.0 HB2 A:ALA218 2.6 10.6 1.0 H22 A:O08401 2.6 9.4 0.0 H23 A:O08401 2.6 10.5 0.0 HG13 A:ILE171 2.7 7.6 1.0 HD11 A:LEU235 2.8 12.8 1.0 HG12 A:ILE171 3.0 8.7 1.0 CG1 A:ILE171 3.1 8.1 1.0 CD1 A:ILE171 3.2 9.6 1.0 HB3 A:LEU214 3.3 8.2 1.0 HD13 A:LEU235 3.3 11.6 1.0 HE2 A:MET169 3.5 11.6 1.0 CD1 A:LEU235 3.5 12.1 1.0 CB A:ALA218 3.5 11.0 1.0 C18 A:O08401 3.6 10.0 1.0 HB1 A:ALA218 3.6 10.1 1.0 C22 A:O08401 3.6 9.3 1.0 O A:LEU214 3.6 8.8 1.0 HB3 A:MET169 3.8 11.1 1.0 HD12 A:ILE171 3.8 10.3 1.0 HA A:VAL215 3.8 7.1 1.0 HD13 A:ILE171 3.9 8.4 1.0 HD12 A:LEU235 3.9 12.7 1.0 C23 A:O08401 4.1 9.0 1.0 C A:LEU214 4.1 10.5 1.0 HB3 A:ALA218 4.2 10.3 1.0 HD21 A:LEU235 4.3 11.7 1.0 H A:ALA218 4.3 11.2 1.0 CB A:LEU214 4.3 7.5 1.0 HD22 A:LEU214 4.4 13.9 1.0 HA A:ALA218 4.5 7.3 1.0 CE A:MET169 4.5 12.0 1.0 CA A:ALA218 4.5 9.8 1.0 H24 A:O08401 4.5 9.1 0.0 HG22 A:VAL215 4.6 14.5 1.0 CB A:ILE171 4.6 9.2 1.0 N A:VAL215 4.6 9.4 1.0 HB2 A:MET169 4.6 10.0 1.0 CB A:MET169 4.7 10.6 1.0 HE3 A:MET169 4.7 11.1 1.0 HB2 A:LEU214 4.7 8.0 1.0 CA A:VAL215 4.7 9.1 1.0 HD22 A:LEU235 4.8 11.2 1.0 N A:ALA218 4.8 10.0 1.0 CG A:LEU235 4.8 10.6 1.0 C17 A:O08401 4.8 13.1 1.0 CA A:LEU214 4.8 7.5 1.0 CD2 A:LEU235 4.8 12.3 1.0 HB3 A:ALA203 4.9 7.4 1.0 HD13 A:LEU214 4.9 6.8 1.0 H21 A:O08401 4.9 13.0 0.0

D.E.Scott, N.-J.Francis, J.Skidmore, T.L.Blundell, C.Abell, M.Hyvonen, A.R.Venkitaraman. A Small Molecule Inhibitor of the RAD51-BRCA2 Interaction Modulates RAD51 Assembly and Potentiates Dna Damage-Induced Cell Death To Be Published.