Fluorine in PDB 7kp9: Asymmetric Htnf-Alpha

The structure of Asymmetric Htnf-Alpha, PDB code: 7kp9 was solved by T.L.Arakaki, J.Abendroth, J.W.Fairman, A.Foley, T.Ceska, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.06 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.52, 81.96, 93.24, 90, 90, 90
R / Rfree (%)	18.8 / 24.1

The binding sites of Fluorine atom in the Asymmetric Htnf-Alpha (pdb code 7kp9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Asymmetric Htnf-Alpha, PDB code: 7kp9:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Asymmetric Htnf-Alpha


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Asymmetric Htnf-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:36.2 occ:1.00 F2 C:A7G201 0.0 36.2 1.0 C16 C:A7G201 1.3 28.2 1.0 F1 C:A7G201 2.2 28.6 1.0 O C:A7G201 2.2 25.9 1.0 C14 C:A7G201 2.6 21.6 1.0 C15 C:A7G201 2.7 21.4 1.0 CD2 B:TYR59 3.0 12.6 1.0 CG B:TYR59 3.4 12.9 1.0 CB B:TYR59 3.5 13.1 1.0 CE2 B:TYR59 3.8 13.3 1.0 OH B:TYR119 3.9 13.3 1.0 CB B:LEU57 3.9 15.7 1.0 C13 C:A7G201 3.9 19.4 1.0 C10 C:A7G201 4.0 19.0 1.0 CD1 B:LEU57 4.0 17.1 1.0 CD1 B:ILE155 4.4 23.0 1.0 CG B:LEU57 4.5 17.1 1.0 CD1 C:LEU57 4.5 19.0 1.0 CD1 B:TYR59 4.5 12.7 1.0 O B:ILE58 4.7 12.4 1.0 C9 C:A7G201 4.7 17.9 1.0 C B:ILE58 4.7 13.2 1.0 CA B:TYR59 4.8 12.7 1.0 N B:TYR59 4.8 12.4 1.0 CZ B:TYR59 4.8 13.0 1.0 N B:ILE58 4.9 12.3 1.0 CD2 B:LEU57 4.9 19.5 1.0 C12 C:A7G201 4.9 19.6 1.0 C11 C:A7G201 4.9 19.1 1.0 C B:LEU57 4.9 14.0 1.0 O C:GLY121 5.0 15.0 1.0

Fluorine binding site 2 out of 2 in the Asymmetric Htnf-Alpha


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Asymmetric Htnf-Alpha within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:28.6 occ:1.00 F1 C:A7G201 0.0 28.6 1.0 C16 C:A7G201 1.4 28.2 1.0 F2 C:A7G201 2.2 36.2 1.0 O C:A7G201 2.3 25.9 1.0 C C:GLY121 3.1 14.0 1.0 O C:GLY121 3.2 15.0 1.0 OH B:TYR119 3.2 13.3 1.0 N C:GLY122 3.3 12.2 1.0 CD1 C:LEU57 3.3 19.0 1.0 CD2 B:TYR59 3.3 12.6 1.0 CA C:GLY122 3.4 12.9 1.0 C15 C:A7G201 3.5 21.4 1.0 CE2 B:TYR59 3.6 13.3 1.0 CG B:TYR59 3.6 12.9 1.0 CA C:GLY121 3.7 14.1 1.0 CZ B:TYR59 4.1 13.0 1.0 CD1 B:TYR59 4.1 12.7 1.0 C14 C:A7G201 4.2 21.6 1.0 C C:GLY122 4.2 13.1 1.0 CB B:TYR59 4.2 13.1 1.0 CE1 B:TYR59 4.3 13.2 1.0 CD1 B:ILE155 4.4 23.0 1.0 C9 C:A7G201 4.4 17.9 1.0 C10 C:A7G201 4.4 19.0 1.0 CZ B:TYR119 4.6 14.3 1.0 O C:GLY122 4.7 13.2 1.0 CG C:LEU57 4.8 19.1 1.0 OH B:TYR59 4.9 11.8 1.0 N C:VAL123 4.9 13.8 1.0 N C:GLY121 4.9 15.7 1.0

D.Mcmillan, C.Martinez-Fleites, J.Porter, D.Fox Iii, R.Davis, P.Mori, T.Ceska, B.Carrington, A.Lawson, T.Bourne, J.O'connell. Structural Insights Into Disruption of Tnf-TNFR1 Signalling By Small Molecules Stabilising A Distorted Tnf Nat Commun 2020.
ISSN: ESSN 2041-1723