Fluorine in PDB 7kp8: Asymmetric Mtnf-Alpha HTNFR1 Complex

The structure of Asymmetric Mtnf-Alpha HTNFR1 Complex, PDB code: 7kp8 was solved by T.L.Arakaki, D.Fox Iii, T.E.Edwards, A.Foley, T.Ceska, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.61 / 3.15
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	133.577, 133.577, 141.445, 90, 90, 90
R / Rfree (%)	22.2 / 27.2

The binding sites of Fluorine atom in the Asymmetric Mtnf-Alpha HTNFR1 Complex (pdb code 7kp8). 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 Mtnf-Alpha HTNFR1 Complex, PDB code: 7kp8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Asymmetric Mtnf-Alpha HTNFR1 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Asymmetric Mtnf-Alpha HTNFR1 Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:51.3 occ:1.00 F2 C:A7G201 0.0 51.3 1.0 C16 C:A7G201 1.4 54.2 1.0 O C:A7G201 2.2 53.6 1.0 F1 C:A7G201 2.3 63.3 1.0 C15 C:A7G201 3.1 51.7 1.0 C14 C:A7G201 3.1 46.9 1.0 CD1 B:TYR59 3.4 35.5 1.0 CG B:LEU57 3.4 55.0 1.0 CD2 B:LEU57 3.6 52.8 1.0 CE1 B:TYR59 3.8 36.2 1.0 CG B:TYR59 3.8 37.3 1.0 CD1 B:ILE154 3.9 58.1 1.0 CD1 C:LEU57 4.0 48.8 1.0 CB B:LEU57 4.0 51.4 1.0 CB B:TYR59 4.2 39.0 1.0 C10 C:A7G201 4.4 50.2 1.0 OH B:TYR118 4.4 45.0 1.0 C13 C:A7G201 4.5 47.8 1.0 CZ B:TYR59 4.6 38.3 1.0 CD2 B:TYR59 4.6 37.8 1.0 CD1 B:LEU57 4.6 62.5 1.0 CG C:LEU57 4.8 48.5 1.0 CG1 B:ILE154 4.8 58.0 1.0 CE2 B:TYR59 4.9 38.8 1.0 C B:LEU57 4.9 50.7 1.0

Fluorine binding site 2 out of 2 in the Asymmetric Mtnf-Alpha HTNFR1 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Asymmetric Mtnf-Alpha HTNFR1 Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:63.3 occ:1.00 F1 C:A7G201 0.0 63.3 1.0 C16 C:A7G201 1.4 54.2 1.0 O C:A7G201 2.2 53.6 1.0 F2 C:A7G201 2.3 51.3 1.0 OH B:TYR118 3.1 45.0 1.0 C C:GLY120 3.2 49.6 1.0 N C:GLY121 3.2 48.4 1.0 C15 C:A7G201 3.4 51.7 1.0 O C:GLY120 3.5 50.1 1.0 CA C:GLY121 3.6 49.0 1.0 CG B:TYR59 3.6 37.3 1.0 CD1 B:TYR59 3.7 35.5 1.0 CD2 B:TYR59 3.7 37.8 1.0 CA C:GLY120 3.7 49.0 1.0 CE1 B:TYR59 3.7 36.2 1.0 CE2 B:TYR59 3.8 38.8 1.0 CZ B:TYR59 3.8 38.3 1.0 C C:GLY121 4.2 50.7 1.0 C14 C:A7G201 4.2 46.9 1.0 C9 C:A7G201 4.3 49.9 1.0 C10 C:A7G201 4.3 50.2 1.0 CB B:TYR59 4.3 39.0 1.0 CD1 C:LEU57 4.3 48.8 1.0 CD2 C:LEU57 4.4 49.8 1.0 CG C:LEU57 4.5 48.5 1.0 OH B:TYR59 4.5 38.5 1.0 CZ B:TYR118 4.5 46.7 1.0 CD1 B:ILE154 4.6 58.1 1.0 O C:GLY121 4.6 56.7 1.0 N C:GLY120 4.8 46.3 1.0 N C:VAL122 4.8 46.3 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