Fluorine in PDB 6s0j: Structure of Zika Virus NS3 Helicase in Complex with Adp-MGF3(H2O)-
Protein crystallography data
The structure of Structure of Zika Virus NS3 Helicase in Complex with Adp-MGF3(H2O)-, PDB code: 6s0j
was solved by
M.Ge,
R.W.Molt Jr.,
H.T.Jenkins,
G.M.Blackburn,
Y.Jin,
A.A.Antson,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
57.65 /
1.50
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
52.943,
69.604,
57.751,
90.00,
94.40,
90.00
|
R / Rfree (%)
|
14.5 /
18.9
|
Other elements in 6s0j:
The structure of Structure of Zika Virus NS3 Helicase in Complex with Adp-MGF3(H2O)- also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Structure of Zika Virus NS3 Helicase in Complex with Adp-MGF3(H2O)-
(pdb code 6s0j). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the
Structure of Zika Virus NS3 Helicase in Complex with Adp-MGF3(H2O)-, PDB code: 6s0j:
Jump to Fluorine binding site number:
1;
2;
3;
Fluorine binding site 1 out
of 3 in 6s0j
Go back to
Fluorine Binding Sites List in 6s0j
Fluorine binding site 1 out
of 3 in the Structure of Zika Virus NS3 Helicase in Complex with Adp-MGF3(H2O)-
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Structure of Zika Virus NS3 Helicase in Complex with Adp-MGF3(H2O)- within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F701
b:26.0
occ:1.00
|
F1
|
A:KQB701
|
0.0
|
26.0
|
1.0
|
MG
|
A:MG702
|
1.8
|
22.1
|
1.0
|
MG1
|
A:KQB701
|
1.9
|
25.2
|
1.0
|
O
|
A:HOH817
|
2.6
|
23.7
|
1.0
|
O
|
A:HOH857
|
2.6
|
23.4
|
1.0
|
O1
|
A:KQB701
|
2.7
|
26.6
|
1.0
|
O3B
|
A:ADP703
|
2.8
|
22.7
|
1.0
|
O
|
A:HOH967
|
2.8
|
27.6
|
1.0
|
F2
|
A:KQB701
|
2.8
|
25.7
|
1.0
|
O
|
A:HOH871
|
2.8
|
27.9
|
1.0
|
OE2
|
A:GLU286
|
2.8
|
32.5
|
1.0
|
O1B
|
A:ADP703
|
2.9
|
23.3
|
1.0
|
PB
|
A:ADP703
|
3.3
|
22.8
|
1.0
|
CD
|
A:GLU286
|
3.5
|
31.2
|
1.0
|
F3
|
A:KQB701
|
3.7
|
26.2
|
1.0
|
OE1
|
A:GLU286
|
3.8
|
38.6
|
1.0
|
O
|
A:HOH832
|
3.8
|
25.3
|
1.0
|
OG1
|
A:THR201
|
3.9
|
24.1
|
1.0
|
CA
|
A:GLY415
|
3.9
|
30.5
|
0.5
|
N
|
A:GLY415
|
4.0
|
28.4
|
0.5
|
CA
|
A:GLY415
|
4.1
|
28.8
|
0.5
|
O2B
|
A:ADP703
|
4.4
|
23.5
|
1.0
|
CE
|
A:LYS200
|
4.4
|
23.3
|
1.0
|
NZ
|
A:LYS200
|
4.4
|
23.3
|
1.0
|
O3A
|
A:ADP703
|
4.6
|
24.8
|
1.0
|
CG
|
A:GLU286
|
4.6
|
29.0
|
1.0
|
O1A
|
A:ADP703
|
4.8
|
28.6
|
1.0
|
OD1
|
A:ASP285
|
4.8
|
26.5
|
1.0
|
NH2
|
A:ARG462
|
5.0
|
24.2
|
1.0
|
CB
|
A:THR201
|
5.0
|
24.8
|
1.0
|
O
|
A:HOH821
|
5.0
|
35.5
|
1.0
|
|
Fluorine binding site 2 out
of 3 in 6s0j
Go back to
Fluorine Binding Sites List in 6s0j
Fluorine binding site 2 out
of 3 in the Structure of Zika Virus NS3 Helicase in Complex with Adp-MGF3(H2O)-
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Structure of Zika Virus NS3 Helicase in Complex with Adp-MGF3(H2O)- within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F701
b:25.7
occ:1.00
|
F2
|
A:KQB701
|
0.0
|
25.7
|
1.0
|
MG1
|
A:KQB701
|
1.9
|
25.2
|
1.0
|
O
|
A:HOH832
|
2.5
|
25.3
|
1.0
|
NZ
|
A:LYS200
|
2.7
|
23.3
|
1.0
|
F3
|
A:KQB701
|
2.7
|
26.2
|
1.0
|
F1
|
A:KQB701
|
2.8
|
26.0
|
1.0
|
O
|
A:HOH857
|
2.8
|
23.4
|
1.0
|
O3B
|
A:ADP703
|
2.8
|
22.7
|
1.0
|
CE
|
A:LYS200
|
3.2
|
23.3
|
1.0
|
CA
|
A:PRO196
|
3.6
|
21.7
|
1.0
|
PB
|
A:ADP703
|
3.8
|
22.8
|
1.0
|
CB
|
A:ALA317
|
3.8
|
23.6
|
1.0
|
O1
|
A:KQB701
|
3.9
|
26.6
|
1.0
|
O2B
|
A:ADP703
|
4.0
|
23.5
|
1.0
|
O
|
A:HOH817
|
4.1
|
23.7
|
1.0
|
N
|
A:GLY197
|
4.2
|
23.2
|
1.0
|
OE1
|
A:GLN455
|
4.2
|
21.0
|
1.0
|
O1B
|
A:ADP703
|
4.2
|
23.3
|
1.0
|
CB
|
A:PRO196
|
4.3
|
22.5
|
1.0
|
MG
|
A:MG702
|
4.3
|
22.1
|
1.0
|
N
|
A:PRO196
|
4.3
|
22.7
|
1.0
|
OE1
|
A:GLU286
|
4.3
|
38.6
|
1.0
|
N
|
A:ALA317
|
4.4
|
21.6
|
1.0
|
OE2
|
A:GLU286
|
4.4
|
32.5
|
1.0
|
NE2
|
A:GLN455
|
4.5
|
19.4
|
1.0
|
O
|
A:HIS195
|
4.5
|
24.1
|
1.0
|
C
|
A:PRO196
|
4.5
|
22.7
|
1.0
|
CD
|
A:LYS200
|
4.7
|
23.9
|
1.0
|
C
|
A:HIS195
|
4.7
|
23.0
|
1.0
|
CA
|
A:ALA317
|
4.7
|
22.0
|
1.0
|
CG
|
A:PRO196
|
4.8
|
22.8
|
1.0
|
O
|
A:LEU194
|
4.8
|
24.2
|
1.0
|
CD
|
A:GLU286
|
4.8
|
31.2
|
1.0
|
CD
|
A:GLN455
|
4.8
|
19.0
|
1.0
|
NH2
|
A:ARG459
|
4.9
|
22.6
|
1.0
|
|
Fluorine binding site 3 out
of 3 in 6s0j
Go back to
Fluorine Binding Sites List in 6s0j
Fluorine binding site 3 out
of 3 in the Structure of Zika Virus NS3 Helicase in Complex with Adp-MGF3(H2O)-
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Structure of Zika Virus NS3 Helicase in Complex with Adp-MGF3(H2O)- within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F701
b:26.2
occ:1.00
|
F3
|
A:KQB701
|
0.0
|
26.2
|
1.0
|
MG1
|
A:KQB701
|
1.9
|
25.2
|
1.0
|
O1
|
A:KQB701
|
2.6
|
26.6
|
1.0
|
O
|
A:HOH857
|
2.7
|
23.4
|
1.0
|
F2
|
A:KQB701
|
2.7
|
25.7
|
1.0
|
NH1
|
A:ARG462
|
2.8
|
22.2
|
1.0
|
NH2
|
A:ARG459
|
2.9
|
22.6
|
1.0
|
O3B
|
A:ADP703
|
2.9
|
22.7
|
1.0
|
CB
|
A:PRO196
|
3.2
|
22.5
|
1.0
|
CA
|
A:PRO196
|
3.2
|
21.7
|
1.0
|
N
|
A:GLY197
|
3.4
|
23.2
|
1.0
|
NH1
|
A:ARG459
|
3.7
|
23.0
|
1.0
|
CZ
|
A:ARG462
|
3.7
|
23.2
|
1.0
|
C
|
A:PRO196
|
3.7
|
22.7
|
1.0
|
CZ
|
A:ARG459
|
3.7
|
22.4
|
1.0
|
F1
|
A:KQB701
|
3.7
|
26.0
|
1.0
|
NH2
|
A:ARG462
|
3.7
|
24.2
|
1.0
|
OE1
|
A:GLN455
|
4.0
|
21.0
|
1.0
|
CG
|
A:PRO196
|
4.3
|
22.8
|
1.0
|
O
|
A:GLY458
|
4.4
|
18.8
|
1.0
|
PB
|
A:ADP703
|
4.4
|
22.8
|
1.0
|
CA
|
A:GLY197
|
4.5
|
23.9
|
1.0
|
N
|
A:PRO196
|
4.5
|
22.7
|
1.0
|
O
|
A:HOH832
|
4.7
|
25.3
|
1.0
|
O
|
A:PRO196
|
4.8
|
23.6
|
1.0
|
N
|
A:GLY415
|
4.8
|
28.4
|
0.5
|
NZ
|
A:LYS200
|
4.9
|
23.3
|
1.0
|
NE
|
A:ARG462
|
4.9
|
23.2
|
1.0
|
NE
|
A:ARG459
|
4.9
|
21.1
|
1.0
|
C
|
A:GLY458
|
5.0
|
17.0
|
1.0
|
|
Reference:
M.Ge,
R.W.Molt Jr.,
H.T.Jenkins,
G.M.Blackburn,
Y.Jin,
A.A.Antson.
New Mfx Transition State Analog Reveals the Molecular Mechanism of Atp Hydrolysis By the Zika Virus NS3 Helicase To Be Published.
Page generated: Fri Aug 2 01:33:39 2024
|