Fluorine in PDB 7c7c: Crystal Structure of Human TRAP1 with SJT104

The structure of Crystal Structure of Human TRAP1 with SJT104, PDB code: 7c7c was solved by D.Kim, S.Yang, N.G.Yoon, E.Park, S.Y.Kim, B.H.Kang, C.Lee, S.Kang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.98 / 3.00
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	69.543, 69.543, 251.327, 90, 90, 90
R / Rfree (%)	23.2 / 30.3

The structure of Crystal Structure of Human TRAP1 with SJT104 also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human TRAP1 with SJT104 (pdb code 7c7c). 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 Crystal Structure of Human TRAP1 with SJT104, PDB code: 7c7c:

Fluorine binding site 1 out of 1 in the Crystal Structure of Human TRAP1 with SJT104


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human TRAP1 with SJT104 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:97.5 occ:1.00 F22 A:FK0601 0.0 97.5 1.0 C16 A:FK0601 1.3 91.9 1.0 C17 A:FK0601 2.4 92.4 1.0 C15 A:FK0601 2.4 86.1 1.0 H171 A:FK0601 2.5 111.4 1.0 N04 A:FK0601 2.6 89.9 1.0 H132 A:FK0601 2.6 100.1 1.0 C13 A:FK0601 2.8 83.0 1.0 C05 A:FK0601 3.0 89.4 1.0 N07 A:FK0601 3.2 84.3 1.0 CD1 A:PHE205 3.3 83.6 1.0 CG A:PHE205 3.3 75.1 1.0 CB A:PHE205 3.5 76.7 1.0 C03 A:FK0601 3.6 85.7 1.0 C18 A:FK0601 3.6 90.1 1.0 C20 A:FK0601 3.6 94.5 1.0 H131 A:FK0601 3.8 100.1 1.0 CE1 A:PHE205 3.9 87.1 1.0 CD2 A:PHE205 3.9 71.8 1.0 N11 A:FK0601 4.0 96.3 1.0 H111 A:FK0601 4.1 116.1 1.0 SD A:MET163 4.1 57.8 1.0 C19 A:FK0601 4.1 96.3 1.0 C06 A:FK0601 4.2 89.1 1.0 C08 A:FK0601 4.3 97.2 1.0 CD1 A:ILE253 4.4 66.1 1.0 H201 A:FK0601 4.4 113.9 1.0 CZ A:PHE205 4.5 84.4 1.0 CE2 A:PHE205 4.5 77.5 1.0 H112 A:FK0601 4.5 116.1 1.0 N02 A:FK0601 4.6 74.2 1.0 CE A:MET163 4.8 65.4 1.0 ND2 A:ASN119 4.9 90.7 1.0 N09 A:FK0601 4.9 93.5 1.0 C01 A:FK0601 4.9 99.3 1.0 CA A:PHE205 4.9 85.6 1.0

S.Yang, N.G.Yoon, D.Kim, S.Y.Kim, C.Lee, B.H.Kang, S.Kang. Design and Synthesis of TRAP1 Selective Inhibitors: Interacting with ASN171 Residue in TRAP1 to in-Crease Paralog Selectivity To Be Published.