Fluorine in PDB 6z0z: Human Wtsting in Complex with 3',3'-C-(2'Fdamp-2'Fdamp)

Protein crystallography data

The structure of Human Wtsting in Complex with 3',3'-C-(2'Fdamp-2'Fdamp), PDB code: 6z0z was solved by E.Boura, M.Smola, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.80 / 2.50
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 67.174, 67.174, 136.047, 90, 90, 90
R / Rfree (%) 19.1 / 22.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Wtsting in Complex with 3',3'-C-(2'Fdamp-2'Fdamp) (pdb code 6z0z). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human Wtsting in Complex with 3',3'-C-(2'Fdamp-2'Fdamp), PDB code: 6z0z:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6z0z

Go back to Fluorine Binding Sites List in 6z0z
Fluorine binding site 1 out of 2 in the Human Wtsting in Complex with 3',3'-C-(2'Fdamp-2'Fdamp)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Wtsting in Complex with 3',3'-C-(2'Fdamp-2'Fdamp) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:36.9
occ:0.50
F6 A:M8T401 0.0 36.9 0.5
C16 A:M8T401 1.4 38.6 0.5
H16 A:M8T401 2.0 47.4 0.5
C15 A:M8T401 2.4 36.6 0.5
C17 A:M8T401 2.4 32.2 0.5
HD3 A:PRO264 2.4 53.9 1.0
HB A:THR263 2.5 44.7 1.0
H17 A:M8T401 2.5 39.7 0.5
HD1 A:TYR163 2.6 46.5 1.0
O7 A:M8T401 2.7 42.6 0.5
H18 A:M8T401 2.8 43.3 0.5
C18 A:M8T401 2.9 35.2 0.5
HG3 A:PRO264 2.9 52.7 1.0
O5 A:M8T401 3.0 33.3 0.5
CD A:PRO264 3.3 44.0 1.0
O A:HOH541 3.3 25.1 1.0
H15 A:M8T401 3.3 45.0 0.5
HE1 A:TYR163 3.4 44.4 1.0
CD1 A:TYR163 3.4 37.8 1.0
CB A:THR263 3.5 36.3 1.0
CG A:PRO264 3.5 43.0 1.0
N6 A:M8T401 3.6 32.3 0.5
O A:M8T401 3.7 37.7 0.5
P A:M8T401 3.8 33.6 0.5
CE1 A:TYR163 3.8 36.1 1.0
HG22 A:THR263 3.9 46.3 1.0
HG2 A:PRO264 3.9 52.7 1.0
HD2 A:PRO264 4.0 53.9 1.0
N A:PRO264 4.0 38.2 1.0
N5 A:M8T401 4.1 32.5 0.5
C11 A:M8T401 4.1 35.3 0.5
CG2 A:THR263 4.1 37.7 1.0
H A:THR263 4.1 43.9 1.0
HG1 A:THR263 4.1 39.5 1.0
OG1 A:THR263 4.2 32.1 1.0
HG21 A:THR263 4.2 46.3 1.0
CA A:THR263 4.3 31.4 1.0
C19 A:M8T401 4.4 37.1 0.5
HA A:TYR163 4.4 51.4 1.0
C A:THR263 4.4 28.6 1.0
N A:THR263 4.4 35.7 1.0
O3 A:M8T401 4.5 36.4 0.5
HB2 A:TYR163 4.6 44.9 1.0
CG A:TYR163 4.6 36.4 1.0
O A:HOH572 4.6 35.5 1.0
H191 A:M8T401 4.7 45.6 0.5
C14 A:M8T401 4.7 35.7 0.5
HA A:PRO264 4.7 52.3 1.0
CB A:PRO264 4.8 40.0 1.0
CA A:PRO264 4.8 42.7 1.0
HB2 A:TYR167 4.9 38.8 1.0
H192 A:M8T401 5.0 45.6 0.5

Fluorine binding site 2 out of 2 in 6z0z

Go back to Fluorine Binding Sites List in 6z0z
Fluorine binding site 2 out of 2 in the Human Wtsting in Complex with 3',3'-C-(2'Fdamp-2'Fdamp)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Wtsting in Complex with 3',3'-C-(2'Fdamp-2'Fdamp) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:36.6
occ:0.50
F9 A:M8T401 0.0 36.6 0.5
C6 A:M8T401 1.4 38.3 0.5
H6 A:M8T401 2.0 47.0 0.5
C5 A:M8T401 2.4 36.6 0.5
C7 A:M8T401 2.4 32.2 0.5
H7 A:M8T401 2.5 39.7 0.5
O10 A:M8T401 2.7 41.5 0.5
H8 A:M8T401 2.8 43.2 0.5
C8 A:M8T401 2.9 35.1 0.5
O1 A:M8T401 3.1 33.3 0.5
H5 A:M8T401 3.3 45.0 0.5
N2 A:M8T401 3.6 32.3 0.5
O22 A:M8T401 3.6 37.7 0.5
P1 A:M8T401 3.8 34.0 0.5
N1 A:M8T401 4.0 32.1 0.5
C1 A:M8T401 4.1 35.3 0.5
HH12 A:ARG238 4.3 42.8 1.0
C9 A:M8T401 4.4 38.0 0.5
O4 A:M8T401 4.5 36.5 0.5
HH22 A:ARG238 4.6 40.0 1.0
H92 A:M8T401 4.7 46.7 0.5
C4 A:M8T401 4.7 35.2 0.5
O A:HOH506 4.7 33.4 1.0
H91 A:M8T401 5.0 46.7 0.5

Reference:

M.Smola, O.Gutten, M.Dejmek, M.Kozisek, T.Evangelidis, Z.A.Tehrani, B.Novotna, R.Nencka, G.Birkus, L.Rulisek, E.Boura. Ligand Strain and Its Conformational Complexity Is A Major Factor in the Binding of Cyclic Dinucleotides to Sting Protein. Angew.Chem.Int.Ed.Engl. V. 60 10172 2021.
ISSN: ESSN 1521-3773
PubMed: 33616279
DOI: 10.1002/ANIE.202016805
Page generated: Sat Jul 10 13:56:30 2021

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