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Fluorine in PDB 8pfo: Crystal Structure of Wrn Helicase Domain in Complex with HRO761

Enzymatic activity of Crystal Structure of Wrn Helicase Domain in Complex with HRO761

All present enzymatic activity of Crystal Structure of Wrn Helicase Domain in Complex with HRO761:
3.6.4.12;

Protein crystallography data

The structure of Crystal Structure of Wrn Helicase Domain in Complex with HRO761, PDB code: 8pfo was solved by C.Scheufler, M.Meyer, H.Moebitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.85 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 40.179, 87.418, 133.776, 90, 90, 90
R / Rfree (%) 20.7 / 24.8

Other elements in 8pfo:

The structure of Crystal Structure of Wrn Helicase Domain in Complex with HRO761 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Wrn Helicase Domain in Complex with HRO761 (pdb code 8pfo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Wrn Helicase Domain in Complex with HRO761, PDB code: 8pfo:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8pfo

Go back to Fluorine Binding Sites List in 8pfo
Fluorine binding site 1 out of 6 in the Crystal Structure of Wrn Helicase Domain in Complex with HRO761


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 Wrn Helicase Domain in Complex with HRO761 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2002

b:30.7
occ:0.50
 F25 A:YHC2002 0.0 30.7 0.5
F26 A:YHC2002 1.1 30.7 0.5
C24 A:YHC2002 1.3 30.7 0.5
C24 A:YHC2002 1.5 30.6 0.5
F25 A:YHC2002 1.6 30.6 0.5
F27 A:YHC2002 2.1 31.1 0.5
F26 A:YHC2002 2.1 30.4 0.5
C20 A:YHC2002 2.3 30.3 0.5
C20 A:YHC2002 2.4 29.9 0.5
F27 A:YHC2002 2.7 31.1 0.5
C21 A:YHC2002 2.7 29.9 0.5
C19 A:YHC2002 2.8 30.3 0.5
NH1 A:ARG910 2.9 36.8 1.0
CZ A:ARG910 3.6 38.5 1.0
C21 A:YHC2002 3.6 30.2 0.5
C19 A:YHC2002 3.6 29.5 0.5
CG A:ARG910 3.8 33.8 1.0
O A:ARG732 3.9 31.5 1.0
CD A:ARG910 4.0 34.8 1.0
NE A:ARG910 4.1 38.5 1.0
C22 A:YHC2002 4.1 29.7 0.5
O A:HOH2169 4.1 43.4 1.0
C18 A:YHC2002 4.1 30.1 0.5
CD1 A:LEU737 4.2 29.6 1.0
NH2 A:ARG910 4.3 38.9 1.0
O A:LEU735 4.4 31.0 1.0
CB A:LEU735 4.5 29.5 1.0
CB A:ARG910 4.5 32.1 1.0
C22 A:YHC2002 4.7 30.3 0.5
C18 A:YHC2002 4.7 29.3 0.5
CG A:LEU737 4.8 28.6 1.0
CB A:ARG732 4.8 30.9 1.0
C A:ARG732 4.9 32.7 1.0
CD1 A:LEU735 4.9 31.5 1.0
CA A:ARG910 4.9 31.2 1.0
C17 A:YHC2002 4.9 29.2 0.5
C17 A:YHC2002 5.0 29.8 0.5
CD2 A:LEU914 5.0 38.0 1.0

Fluorine binding site 2 out of 6 in 8pfo

Go back to Fluorine Binding Sites List in 8pfo
Fluorine binding site 2 out of 6 in the Crystal Structure of Wrn Helicase Domain in Complex with HRO761


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 Wrn Helicase Domain in Complex with HRO761 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2002

b:30.6
occ:0.50
 F25 A:YHC2002 0.0 30.6 0.5
F27 A:YHC2002 1.0 31.1 0.5
C24 A:YHC2002 1.3 30.6 0.5
C24 A:YHC2002 1.4 30.7 0.5
F25 A:YHC2002 1.6 30.7 0.5
F26 A:YHC2002 2.1 30.7 0.5
F27 A:YHC2002 2.2 31.1 0.5
C20 A:YHC2002 2.4 29.9 0.5
C20 A:YHC2002 2.4 30.3 0.5
F26 A:YHC2002 2.5 30.4 0.5
C21 A:YHC2002 2.8 29.9 0.5
C19 A:YHC2002 2.9 30.3 0.5
CG A:ARG910 3.3 33.8 1.0
C21 A:YHC2002 3.5 30.2 0.5
C19 A:YHC2002 3.6 29.5 0.5
CD1 A:LEU737 3.9 29.6 1.0
CA A:ARG910 3.9 31.2 1.0
CB A:ARG910 4.0 32.1 1.0
NH1 A:ARG910 4.0 36.8 1.0
CG2 A:ILE913 4.1 30.0 1.0
C22 A:YHC2002 4.1 29.7 0.5
CD2 A:LEU914 4.1 38.0 1.0
CD A:ARG910 4.2 34.8 1.0
C18 A:YHC2002 4.2 30.1 0.5
O A:ARG910 4.3 33.3 1.0
CG A:LEU914 4.3 37.3 1.0
CB A:ILE913 4.3 30.4 1.0
CZ A:ARG910 4.4 38.5 1.0
NE A:ARG910 4.5 38.5 1.0
CD1 A:ILE913 4.5 33.7 1.0
C A:ARG910 4.6 33.0 1.0
C22 A:YHC2002 4.7 30.3 0.5
O A:HOH2169 4.7 43.4 1.0
C18 A:YHC2002 4.7 29.3 0.5
CD1 A:LEU914 4.7 38.3 1.0
CG A:LEU737 4.9 28.6 1.0
C17 A:YHC2002 5.0 29.2 0.5
C17 A:YHC2002 5.0 29.8 0.5

Fluorine binding site 3 out of 6 in 8pfo

Go back to Fluorine Binding Sites List in 8pfo
Fluorine binding site 3 out of 6 in the Crystal Structure of Wrn Helicase Domain in Complex with HRO761


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Wrn Helicase Domain in Complex with HRO761 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2002

b:30.4
occ:0.50
 F26 A:YHC2002 0.0 30.4 0.5
F26 A:YHC2002 1.2 30.7 0.5
C24 A:YHC2002 1.3 30.7 0.5
F27 A:YHC2002 1.4 31.1 0.5
C24 A:YHC2002 1.4 30.6 0.5
F25 A:YHC2002 2.1 30.7 0.5
F27 A:YHC2002 2.2 31.1 0.5
C20 A:YHC2002 2.4 29.9 0.5
C20 A:YHC2002 2.4 30.3 0.5
F25 A:YHC2002 2.5 30.6 0.5
C21 A:YHC2002 2.8 30.2 0.5
C19 A:YHC2002 2.8 29.5 0.5
CD2 A:LEU737 3.4 28.4 1.0
CD1 A:LEU737 3.5 29.6 1.0
C21 A:YHC2002 3.5 29.9 0.5
C19 A:YHC2002 3.6 30.3 0.5
CG A:LEU737 3.7 28.6 1.0
CB A:LEU735 3.9 29.5 1.0
CD1 A:ILE852 4.0 23.8 1.0
CD1 A:LEU735 4.0 31.5 1.0
C22 A:YHC2002 4.2 30.3 0.5
C18 A:YHC2002 4.2 29.3 0.5
O A:LEU735 4.4 31.0 1.0
NH1 A:ARG910 4.5 36.8 1.0
CD1 A:ILE913 4.5 33.7 1.0
CG A:LEU735 4.6 31.0 1.0
C22 A:YHC2002 4.7 29.7 0.5
C18 A:YHC2002 4.7 30.1 0.5
CG1 A:ILE852 4.9 23.9 1.0
CZ A:ARG910 4.9 38.5 1.0
C17 A:YHC2002 5.0 29.2 0.5
C17 A:YHC2002 5.0 29.8 0.5

Fluorine binding site 4 out of 6 in 8pfo

Go back to Fluorine Binding Sites List in 8pfo
Fluorine binding site 4 out of 6 in the Crystal Structure of Wrn Helicase Domain in Complex with HRO761


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Wrn Helicase Domain in Complex with HRO761 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2002

b:30.7
occ:0.50
 F26 A:YHC2002 0.0 30.7 0.5
F25 A:YHC2002 1.1 30.7 0.5
C24 A:YHC2002 1.2 30.7 0.5
F26 A:YHC2002 1.2 30.4 0.5
C24 A:YHC2002 1.3 30.6 0.5
F25 A:YHC2002 2.1 30.6 0.5
F27 A:YHC2002 2.2 31.1 0.5
F27 A:YHC2002 2.2 31.1 0.5
C20 A:YHC2002 2.3 30.3 0.5
C20 A:YHC2002 2.3 29.9 0.5
C21 A:YHC2002 3.1 29.9 0.5
C19 A:YHC2002 3.2 30.3 0.5
C21 A:YHC2002 3.2 30.2 0.5
C19 A:YHC2002 3.3 29.5 0.5
NH1 A:ARG910 3.4 36.8 1.0
CB A:LEU735 3.7 29.5 1.0
CD1 A:LEU737 3.8 29.6 1.0
O A:LEU735 3.9 31.0 1.0
CZ A:ARG910 4.0 38.5 1.0
CD1 A:LEU735 4.1 31.5 1.0
O A:ARG732 4.1 31.5 1.0
CG A:LEU737 4.2 28.6 1.0
CD2 A:LEU737 4.2 28.4 1.0
C22 A:YHC2002 4.4 29.7 0.5
C18 A:YHC2002 4.4 30.1 0.5
NH2 A:ARG910 4.4 38.9 1.0
CG A:LEU735 4.4 31.0 1.0
C18 A:YHC2002 4.5 29.3 0.5
C22 A:YHC2002 4.5 30.3 0.5
CG A:ARG910 4.6 33.8 1.0
NE A:ARG910 4.7 38.5 1.0
C A:LEU735 4.7 29.6 1.0
CA A:LEU735 4.8 29.5 1.0
CD A:ARG910 4.9 34.8 1.0
C17 A:YHC2002 5.0 29.2 0.5
CB A:ARG732 5.0 30.9 1.0
C17 A:YHC2002 5.0 29.8 0.5

Fluorine binding site 5 out of 6 in 8pfo

Go back to Fluorine Binding Sites List in 8pfo
Fluorine binding site 5 out of 6 in the Crystal Structure of Wrn Helicase Domain in Complex with HRO761


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Wrn Helicase Domain in Complex with HRO761 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2002

b:31.1
occ:0.50
 F27 A:YHC2002 0.0 31.1 0.5
F25 A:YHC2002 1.0 30.6 0.5
C24 A:YHC2002 1.1 30.6 0.5
F27 A:YHC2002 1.3 31.1 0.5
C24 A:YHC2002 1.3 30.7 0.5
F25 A:YHC2002 2.1 30.7 0.5
F26 A:YHC2002 2.2 30.4 0.5
F26 A:YHC2002 2.2 30.7 0.5
C20 A:YHC2002 2.3 29.9 0.5
C20 A:YHC2002 2.4 30.3 0.5
C21 A:YHC2002 3.1 29.9 0.5
C21 A:YHC2002 3.2 30.2 0.5
C19 A:YHC2002 3.2 29.5 0.5
C19 A:YHC2002 3.2 30.3 0.5
CG2 A:ILE913 3.5 30.0 1.0
CD1 A:LEU737 3.5 29.6 1.0
CD1 A:ILE913 3.7 33.7 1.0
CB A:ILE913 3.7 30.4 1.0
CG A:ARG910 4.0 33.8 1.0
CA A:ARG910 4.1 31.2 1.0
CG1 A:ILE913 4.3 31.6 1.0
C22 A:YHC2002 4.3 29.7 0.5
C22 A:YHC2002 4.4 30.3 0.5
CB A:ARG910 4.4 32.1 1.0
O A:ARG910 4.4 33.3 1.0
C18 A:YHC2002 4.4 29.3 0.5
C18 A:YHC2002 4.4 30.1 0.5
CG A:LEU737 4.5 28.6 1.0
CD2 A:LEU737 4.6 28.4 1.0
CD2 A:LEU914 4.6 38.0 1.0
NH1 A:ARG910 4.7 36.8 1.0
CD1 A:ILE852 4.7 23.8 1.0
CG A:LEU914 4.8 37.3 1.0
C A:ARG910 4.8 33.0 1.0
C17 A:YHC2002 4.9 29.2 0.5
C17 A:YHC2002 4.9 29.8 0.5
CD A:ARG910 5.0 34.8 1.0

Fluorine binding site 6 out of 6 in 8pfo

Go back to Fluorine Binding Sites List in 8pfo
Fluorine binding site 6 out of 6 in the Crystal Structure of Wrn Helicase Domain in Complex with HRO761


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Wrn Helicase Domain in Complex with HRO761 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2002

b:31.1
occ:0.50
 F27 A:YHC2002 0.0 31.1 0.5
F27 A:YHC2002 1.3 31.1 0.5
C24 A:YHC2002 1.3 30.6 0.5
F26 A:YHC2002 1.4 30.4 0.5
C24 A:YHC2002 1.5 30.7 0.5
F26 A:YHC2002 2.2 30.7 0.5
F25 A:YHC2002 2.2 30.6 0.5
C20 A:YHC2002 2.4 29.9 0.5
C20 A:YHC2002 2.5 30.3 0.5
F25 A:YHC2002 2.7 30.7 0.5
C21 A:YHC2002 2.8 30.2 0.5
C19 A:YHC2002 2.8 29.5 0.5
CD1 A:LEU737 3.2 29.6 1.0
CD1 A:ILE913 3.3 33.7 1.0
CD1 A:ILE852 3.5 23.8 1.0
CD2 A:LEU737 3.5 28.4 1.0
C21 A:YHC2002 3.6 29.9 0.5
CG2 A:ILE913 3.7 30.0 1.0
C19 A:YHC2002 3.7 30.3 0.5
CG A:LEU737 3.8 28.6 1.0
CB A:ILE913 4.1 30.4 1.0
C22 A:YHC2002 4.1 30.3 0.5
C18 A:YHC2002 4.1 29.3 0.5
CG1 A:ILE913 4.2 31.6 1.0
CG1 A:ILE852 4.7 23.9 1.0
C22 A:YHC2002 4.7 29.7 0.5
C18 A:YHC2002 4.8 30.1 0.5
CA A:ARG910 4.9 31.2 1.0
C17 A:YHC2002 5.0 29.2 0.5
C17 A:YHC2002 5.0 29.8 0.5

Reference:

H.Moebitz, M.Cortes-Cros, C.Scheufler, J.Hamon, R.Strang, M.Wartmann. A Wrn Inhibitor Shows Anti-Tumor Efficacy in Msi-High Tumor Models To Be Published 2024.
DOI: 10.1038/S41586-024-07350-Y
Page generated: Fri Aug 2 21:59:56 2024

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