Fluorine in PDB 4kmn: Structure of CIAP1-BIR3 and Inhibitor

The structure of Structure of CIAP1-BIR3 and Inhibitor, PDB code: 4kmn 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)	30.21 / 1.52
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	67.714, 67.714, 66.913, 90.00, 90.00, 120.00
R / Rfree (%)	16 / 19.9

The structure of Structure of CIAP1-BIR3 and Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Structure of CIAP1-BIR3 and Inhibitor (pdb code 4kmn). 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 CIAP1-BIR3 and Inhibitor, PDB code: 4kmn:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of CIAP1-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 CIAP1-BIR3 and Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:26.1 occ:1.00 F A:436502 0.0 26.1 1.0 CH2 A:436502 1.3 22.9 1.0 CZ2 A:436502 2.3 25.3 1.0 CZ3 A:436502 2.4 21.0 1.0 HH21 A:ARG294 2.5 45.0 1.0 HB3 A:ASP297 2.9 26.7 1.0 HE3 A:LYS299 2.9 41.8 1.0 HE2 A:LYS299 3.2 41.8 1.0 NH2 A:ARG294 3.2 37.5 1.0 HG21 A:VAL292 3.3 42.2 1.0 HH22 A:ARG294 3.4 45.0 1.0 CE A:LYS299 3.5 34.8 1.0 HA3 A:GLY306 3.6 29.0 1.0 HG3 A:LYS299 3.6 30.4 1.0 CE2 A:436502 3.6 26.8 1.0 CE3 A:436502 3.6 23.0 1.0 OD2 A:ASP297 3.7 28.9 1.0 HG2 A:LYS299 3.8 30.4 1.0 CB A:ASP297 3.8 22.2 1.0 HH21 A:ARG308 3.9 38.5 1.0 CG A:ASP297 4.1 27.2 1.0 CG A:LYS299 4.1 25.4 1.0 HG11 A:VAL292 4.1 47.0 1.0 HE A:ARG294 4.1 50.4 1.0 CD2 A:436502 4.1 21.8 1.0 CG2 A:VAL292 4.2 35.2 1.0 O A:VAL298 4.2 20.7 1.0 NH2 A:ARG308 4.3 32.1 1.0 CZ A:ARG294 4.3 36.5 1.0 O2 A:PO4503 4.3 47.6 1.0 HA2 A:GLY306 4.3 29.0 1.0 HH22 A:ARG308 4.4 38.5 1.0 HB2 A:ASP297 4.4 26.7 1.0 CA A:GLY306 4.4 24.1 1.0 HZ1 A:LYS299 4.4 49.0 1.0 CD A:LYS299 4.4 30.0 1.0 HG23 A:VAL292 4.5 42.2 1.0 HB A:VAL292 4.6 34.1 1.0 HA A:ASP297 4.6 25.9 1.0 NZ A:LYS299 4.6 40.8 1.0 NE A:ARG294 4.6 42.0 1.0 CA A:ASP297 4.7 21.6 1.0 O A:HOH680 4.7 50.0 1.0 H A:VAL298 4.7 23.8 1.0 HG22 A:VAL292 4.8 42.2 1.0 N A:VAL298 4.8 19.8 1.0 H A:LEU307 4.8 23.7 1.0 CB A:VAL292 4.8 28.4 1.0 NE1 A:436502 4.8 27.9 1.0 C A:ASP297 4.9 21.3 1.0 O A:HOH704 4.9 41.9 1.0 C A:VAL298 4.9 21.8 1.0 CG1 A:VAL292 4.9 39.1 1.0 C5 A:436502 4.9 43.5 1.0 HD2 A:LYS299 4.9 36.0 1.0 C A:GLY306 5.0 20.9 1.0

Fluorine binding site 2 out of 2 in the Structure of CIAP1-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 CIAP1-BIR3 and Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:34.0 occ:1.00 F5 A:436502 0.0 34.0 1.0 CH7 A:436502 1.3 36.5 1.0 CZ8 A:436502 2.3 34.8 1.0 CZ7 A:436502 2.4 35.7 1.0 CE8 A:436502 3.6 45.0 1.0 CE7 A:436502 3.7 32.8 1.0 CD7 A:436502 4.1 31.4 1.0 NE6 A:436502 4.9 29.0 1.0

X.Li, J.Wang, S.M.Condon, Y.Shi. Structure of CIAP1-BIR3 and Inhibitor To Be Published.