Fluorine in PDB 4kmp: Structure of Xiap-BIR3 and Inhibitor

The structure of Structure of Xiap-BIR3 and Inhibitor, PDB code: 4kmp was solved by X.Li, J.Wang, S.M.Condon, Y.Shi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.25 / 1.95
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	32.016, 33.281, 48.002, 77.97, 70.54, 61.28
R / Rfree (%)	16.2 / 21.9

The structure of Structure of Xiap-BIR3 and Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the Structure of Xiap-BIR3 and Inhibitor (pdb code 4kmp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Xiap-BIR3 and Inhibitor, PDB code: 4kmp:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Xiap-BIR3 and Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Xiap-BIR3 and Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:31.3 occ:1.00 F B:GT6402 0.0 31.3 1.0 CH2 B:GT6402 1.3 32.4 1.0 CZ2 B:GT6402 2.3 28.9 1.0 CZ3 B:GT6402 2.4 23.5 1.0 CD1 A:LEU292 3.1 34.5 1.0 CE A:LYS299 3.5 24.2 1.0 CE2 B:GT6402 3.6 24.4 1.0 CE3 B:GT6402 3.6 26.2 1.0 CG A:LYS299 3.7 20.9 1.0 CD A:LYS297 3.7 25.6 1.0 CB A:LYS297 3.7 23.2 1.0 CG A:LEU292 3.8 36.8 1.0 CG A:LYS297 3.8 25.6 1.0 O A:VAL298 4.1 26.9 1.0 CD A:LYS299 4.1 25.4 1.0 CD2 B:GT6402 4.1 24.8 1.0 CA A:GLY306 4.5 26.0 1.0 CE A:LYS297 4.5 26.1 1.0 CD2 A:LEU292 4.6 36.9 1.0 NZ A:LYS299 4.6 36.6 1.0 C A:VAL298 4.7 29.9 1.0 CA A:LYS297 4.7 21.9 1.0 N A:VAL298 4.7 26.4 1.0 C A:LYS297 4.8 28.3 1.0 NE1 B:GT6402 4.8 26.5 1.0 NZ A:LYS297 4.9 37.2 1.0 CB A:LYS299 5.0 19.9 1.0 CB A:LEU292 5.0 27.3 1.0

Fluorine binding site 2 out of 2 in the Structure of Xiap-BIR3 and Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Xiap-BIR3 and Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:29.2 occ:1.00 FB B:GT6402 0.0 29.2 1.0 CH7 B:GT6402 1.3 31.3 1.0 CZ7 B:GT6402 2.4 26.3 1.0 CZ8 B:GT6402 2.4 24.7 1.0 CD1 B:LEU292 3.1 30.5 1.0 CE B:LYS299 3.3 30.0 1.0 CG B:LYS299 3.5 28.2 1.0 CG B:LEU292 3.6 33.4 1.0 CE8 B:GT6402 3.6 31.3 1.0 CE7 B:GT6402 3.6 23.6 1.0 CD B:LYS297 3.8 23.3 1.0 CB B:LYS297 3.9 24.7 1.0 O B:VAL298 3.9 29.2 1.0 CD B:LYS299 3.9 31.4 1.0 CG B:LYS297 4.0 25.3 1.0 CD7 B:GT6402 4.1 29.5 1.0 CD2 B:LEU292 4.3 27.3 1.0 NZ B:LYS299 4.4 33.8 1.0 CA B:GLY306 4.5 26.5 1.0 C B:VAL298 4.5 28.5 1.0 CE B:LYS297 4.6 22.4 1.0 N B:VAL298 4.7 21.4 1.0 CA B:LYS297 4.7 21.5 1.0 NZ B:LYS297 4.8 34.4 1.0 CB B:LYS299 4.8 25.2 1.0 C B:LYS297 4.8 26.4 1.0 NE6 B:GT6402 4.9 26.0 1.0 CB B:LEU292 4.9 26.3 1.0

X.Li, J.Wang, S.M.Condon, Y.Shi. Structure of Xiap-BIR3 and Inhibitor To Be Published.