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:
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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