Fluorine in PDB 7zvk: Crystal Structure of Human Sting in Complex with 3',3'-C-(2'F,2'Damp- Imp)

Protein crystallography data

The structure of Crystal Structure of Human Sting in Complex with 3',3'-C-(2'F,2'Damp- Imp), PDB code: 7zvk was solved by M.Klima, M.Smola, E.Boura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.93 / 2.83
Space group I 41
Cell size a, b, c (Å), α, β, γ (°) 145.256, 145.256, 36.046, 90, 90, 90
R / Rfree (%) 23 / 27.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Sting in Complex with 3',3'-C-(2'F,2'Damp- Imp) (pdb code 7zvk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Sting in Complex with 3',3'-C-(2'F,2'Damp- Imp), PDB code: 7zvk:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7zvk

Go back to Fluorine Binding Sites List in 7zvk
Fluorine binding site 1 out of 2 in the Crystal Structure of Human Sting in Complex with 3',3'-C-(2'F,2'Damp- Imp)


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 Sting in Complex with 3',3'-C-(2'F,2'Damp- Imp) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:53.3
occ:0.50
 F22 B:K1L401 0.0 53.3 0.5
O32 B:K1L401 0.3 53.1 0.5
C32 B:K1L401 1.3 52.4 0.5
C22 B:K1L401 1.4 52.5 0.5
C31 B:K1L401 2.3 52.1 0.5
C21 B:K1L401 2.4 52.1 0.5
C23 B:K1L401 2.4 53.9 0.5
C33 B:K1L401 2.4 52.8 0.5
O23 B:K1L401 2.7 52.2 0.5
C24 B:K1L401 2.8 51.7 0.5
O33 B:K1L401 2.8 52.1 0.5
C34 B:K1L401 2.9 51.7 0.5
O24 B:K1L401 3.0 51.6 0.5
C36 B:K1L401 3.0 52.1 0.5
CB B:THR263 3.2 48.2 1.0
CD B:PRO264 3.4 43.2 1.0
CD1 B:TYR163 3.4 47.5 1.0
OG1 B:THR263 3.4 50.9 1.0
CE1 B:TYR163 3.5 43.8 1.0
N19 B:K1L401 3.5 53.4 0.5
N9 B:K1L401 3.6 52.7 0.5
O25A B:K1L401 3.9 56.8 0.5
P35 B:K1L401 3.9 53.1 0.5
O35A B:K1L401 4.0 57.0 0.5
P25 B:K1L401 4.0 52.7 0.5
CG B:PRO264 4.0 47.4 1.0
CA B:THR263 4.1 47.0 1.0
N13 B:K1L401 4.2 52.5 0.5
C14 B:K1L401 4.2 52.5 0.5
N B:THR263 4.2 49.6 1.0
CG2 B:THR263 4.2 46.7 1.0
N B:PRO264 4.2 55.6 1.0
N3 B:K1L401 4.3 52.4 0.5
C25 B:K1L401 4.3 50.5 0.5
C4 B:K1L401 4.3 52.4 0.5
C35 B:K1L401 4.4 50.5 0.5
C B:THR263 4.5 55.8 1.0
NH1 A:ARG238 4.6 51.3 1.0
C18 B:K1L401 4.7 53.5 0.5
CG B:TYR163 4.7 47.0 1.0
O35B B:K1L401 4.8 54.8 0.5
C8 B:K1L401 4.8 53.8 0.5
CZ B:TYR163 4.8 43.1 1.0
O25B B:K1L401 4.8 54.9 0.5

Fluorine binding site 2 out of 2 in 7zvk

Go back to Fluorine Binding Sites List in 7zvk
Fluorine binding site 2 out of 2 in the Crystal Structure of Human Sting in Complex with 3',3'-C-(2'F,2'Damp- Imp)


Mono view


Stereo pair view

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

b:51.8
occ:0.50
 F22 B:K1L401 0.0 51.8 0.5
O32 B:K1L401 0.2 51.6 0.5
C32 B:K1L401 1.4 53.3 0.5
C22 B:K1L401 1.4 52.4 0.5
C23 B:K1L401 2.4 54.0 0.5
C21 B:K1L401 2.4 54.4 0.5
C33 B:K1L401 2.4 54.8 0.5
C31 B:K1L401 2.4 52.2 0.5
O23 B:K1L401 2.6 53.9 0.5
O33 B:K1L401 2.7 53.7 0.5
C24 B:K1L401 2.8 54.3 0.5
C34 B:K1L401 2.9 54.4 0.5
O24 B:K1L401 3.0 51.4 0.5
C36 B:K1L401 3.1 51.5 0.5
CD A:PRO264 3.3 41.7 1.0
CB A:THR263 3.4 57.7 1.0
CD1 A:TYR163 3.6 44.7 1.0
N9 B:K1L401 3.6 53.8 0.5
N19 B:K1L401 3.7 53.6 0.5
CG A:PRO264 3.7 35.0 1.0
O25B B:K1L401 3.8 56.1 0.5
O35A B:K1L401 3.8 56.4 0.5
P35 B:K1L401 3.8 57.1 0.5
P25 B:K1L401 3.8 56.5 0.5
CE1 A:TYR163 3.9 43.0 1.0
CG2 A:THR263 4.0 56.5 1.0
OG1 A:THR263 4.0 65.5 1.0
N A:PRO264 4.0 48.9 1.0
N3 B:K1L401 4.2 55.7 0.5
C25 B:K1L401 4.3 53.6 0.5
CA A:THR263 4.3 49.8 1.0
C4 B:K1L401 4.3 54.1 0.5
N13 B:K1L401 4.3 55.6 0.5
C14 B:K1L401 4.3 54.7 0.5
C35 B:K1L401 4.3 53.7 0.5
C A:THR263 4.4 50.6 1.0
O35B B:K1L401 4.6 59.5 0.5
N A:THR263 4.6 47.1 1.0
O25A B:K1L401 4.6 59.8 0.5
C8 B:K1L401 4.8 54.8 0.5
C18 B:K1L401 4.8 54.7 0.5
CG A:TYR163 4.8 44.2 1.0
CA A:PRO264 4.9 51.1 1.0
CB A:PRO264 4.9 43.2 1.0
NH1 B:ARG238 5.0 52.7 1.0
O35 B:K1L401 5.0 53.0 0.5

Reference:

M.Klima, M.Smola, E.Boura. Crystal Structure of Human Sting in Complex with 3',3'-C-(2'F,2'Damp-Imp) To Be Published.
Page generated: Fri Aug 2 16:20:16 2024

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