Fluorine in PDB 1na1: The Structure of HRV14 When Complexed with Pleconaril
Protein crystallography data
The structure of The Structure of HRV14 When Complexed with Pleconaril, PDB code: 1na1
was solved by
Y.Zhang,
A.A.Simpson,
C.M.Bator,
S.Chakravarty,
D.C.Pevear,
G.A.Skochko,
T.M.Tull,
G.Diana,
M.G.Rossmann,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
20.00 /
3.30
|
Space group
|
P 21 3
|
Cell size a, b, c (Å), α, β, γ (°)
|
437.160,
437.160,
437.160,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
22.2 /
22.8
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the The Structure of HRV14 When Complexed with Pleconaril
(pdb code 1na1). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the
The Structure of HRV14 When Complexed with Pleconaril, PDB code: 1na1:
Jump to Fluorine binding site number:
1;
2;
3;
Fluorine binding site 1 out
of 3 in 1na1
Go back to
Fluorine Binding Sites List in 1na1
Fluorine binding site 1 out
of 3 in the The Structure of HRV14 When Complexed with Pleconaril
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of The Structure of HRV14 When Complexed with Pleconaril within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F7001
b:33.1
occ:0.93
|
F1
|
A:W117001
|
0.0
|
33.1
|
0.9
|
CM4
|
A:W117001
|
1.4
|
33.1
|
0.9
|
C3A
|
A:W117001
|
2.2
|
33.1
|
0.9
|
F2
|
A:W117001
|
2.2
|
33.1
|
0.9
|
F3
|
A:W117001
|
2.3
|
33.1
|
0.9
|
N3A
|
A:W117001
|
2.4
|
33.1
|
0.9
|
CZ
|
A:PHE186
|
3.3
|
31.4
|
1.0
|
O1A
|
A:W117001
|
3.5
|
33.1
|
0.9
|
SD
|
A:MET224
|
3.7
|
45.8
|
1.0
|
O
|
A:ALA150
|
3.8
|
33.3
|
1.0
|
C2A
|
A:W117001
|
3.8
|
33.1
|
0.9
|
CE2
|
A:PHE186
|
3.9
|
31.7
|
1.0
|
CB
|
A:ALA150
|
4.0
|
34.0
|
1.0
|
CE1
|
A:PHE186
|
4.0
|
31.8
|
1.0
|
CG2
|
A:VAL176
|
4.0
|
28.9
|
1.0
|
C
|
A:ALA150
|
4.1
|
33.5
|
1.0
|
CE
|
A:MET224
|
4.2
|
45.1
|
1.0
|
N1A
|
A:W117001
|
4.4
|
33.1
|
0.9
|
N
|
A:TYR152
|
4.4
|
33.4
|
1.0
|
CD1
|
A:ILE130
|
4.4
|
29.7
|
1.0
|
N
|
A:MET151
|
4.6
|
33.0
|
1.0
|
C
|
A:MET151
|
4.7
|
33.3
|
1.0
|
CA
|
A:ALA150
|
4.7
|
33.4
|
1.0
|
CB
|
A:TYR152
|
4.7
|
33.7
|
1.0
|
CA
|
A:MET151
|
4.8
|
33.1
|
1.0
|
C3B
|
A:W117001
|
4.8
|
33.1
|
0.9
|
C4B
|
A:W117001
|
4.9
|
33.1
|
0.9
|
CA
|
A:TYR152
|
4.9
|
33.3
|
1.0
|
CA
|
A:SER175
|
4.9
|
27.2
|
1.0
|
N
|
A:VAL176
|
4.9
|
27.4
|
1.0
|
CD2
|
A:PHE186
|
4.9
|
32.4
|
1.0
|
CB
|
A:MET224
|
5.0
|
43.0
|
1.0
|
|
Fluorine binding site 2 out
of 3 in 1na1
Go back to
Fluorine Binding Sites List in 1na1
Fluorine binding site 2 out
of 3 in the The Structure of HRV14 When Complexed with Pleconaril
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of The Structure of HRV14 When Complexed with Pleconaril within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F7001
b:33.1
occ:0.93
|
F2
|
A:W117001
|
0.0
|
33.1
|
0.9
|
CM4
|
A:W117001
|
1.4
|
33.1
|
0.9
|
F1
|
A:W117001
|
2.2
|
33.1
|
0.9
|
F3
|
A:W117001
|
2.2
|
33.1
|
0.9
|
C3A
|
A:W117001
|
2.4
|
33.1
|
0.9
|
CG2
|
A:VAL176
|
2.7
|
28.9
|
1.0
|
O1A
|
A:W117001
|
3.1
|
33.1
|
0.9
|
CZ
|
A:PHE186
|
3.1
|
31.4
|
1.0
|
CE2
|
A:PHE186
|
3.4
|
31.7
|
1.0
|
CE1
|
A:PHE186
|
3.4
|
31.8
|
1.0
|
N3A
|
A:W117001
|
3.5
|
33.1
|
0.9
|
N
|
A:VAL176
|
3.8
|
27.4
|
1.0
|
CD2
|
A:PHE186
|
3.9
|
32.4
|
1.0
|
CD1
|
A:PHE186
|
3.9
|
32.0
|
1.0
|
CB
|
A:VAL176
|
3.9
|
29.2
|
1.0
|
CG
|
A:PHE186
|
4.1
|
31.6
|
1.0
|
O
|
A:ALA150
|
4.1
|
33.3
|
1.0
|
CG1
|
A:VAL176
|
4.1
|
31.5
|
1.0
|
C
|
A:SER175
|
4.2
|
27.3
|
1.0
|
CA
|
A:SER175
|
4.2
|
27.2
|
1.0
|
N1A
|
A:W117001
|
4.4
|
33.1
|
0.9
|
CA
|
A:VAL176
|
4.4
|
29.3
|
1.0
|
C2A
|
A:W117001
|
4.5
|
33.1
|
0.9
|
N
|
A:SER175
|
4.8
|
26.9
|
1.0
|
CB
|
A:ALA150
|
4.8
|
34.0
|
1.0
|
C
|
A:ALA150
|
4.9
|
33.5
|
1.0
|
O
|
A:SER175
|
5.0
|
27.1
|
1.0
|
|
Fluorine binding site 3 out
of 3 in 1na1
Go back to
Fluorine Binding Sites List in 1na1
Fluorine binding site 3 out
of 3 in the The Structure of HRV14 When Complexed with Pleconaril
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of The Structure of HRV14 When Complexed with Pleconaril within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F7001
b:33.1
occ:0.93
|
F3
|
A:W117001
|
0.0
|
33.1
|
0.9
|
CM4
|
A:W117001
|
1.3
|
33.1
|
0.9
|
C3A
|
A:W117001
|
2.2
|
33.1
|
0.9
|
F2
|
A:W117001
|
2.2
|
33.1
|
0.9
|
F1
|
A:W117001
|
2.3
|
33.1
|
0.9
|
CA
|
A:SER175
|
2.8
|
27.2
|
1.0
|
O1A
|
A:W117001
|
2.8
|
33.1
|
0.9
|
O
|
A:ALA150
|
3.0
|
33.3
|
1.0
|
O
|
A:PRO174
|
3.1
|
26.3
|
1.0
|
N
|
A:SER175
|
3.3
|
26.9
|
1.0
|
N3A
|
A:W117001
|
3.3
|
33.1
|
0.9
|
C
|
A:PRO174
|
3.4
|
26.3
|
1.0
|
C
|
A:SER175
|
3.5
|
27.3
|
1.0
|
N
|
A:VAL176
|
3.6
|
27.4
|
1.0
|
N
|
A:TYR152
|
3.6
|
33.4
|
1.0
|
CB
|
A:SER175
|
3.7
|
26.3
|
1.0
|
C
|
A:ALA150
|
3.8
|
33.5
|
1.0
|
CA
|
A:MET151
|
3.9
|
33.1
|
1.0
|
CG2
|
A:VAL176
|
3.9
|
28.9
|
1.0
|
N1A
|
A:W117001
|
4.1
|
33.1
|
0.9
|
C
|
A:MET151
|
4.2
|
33.3
|
1.0
|
N
|
A:MET151
|
4.2
|
33.0
|
1.0
|
C2A
|
A:W117001
|
4.3
|
33.1
|
0.9
|
CB
|
A:TYR152
|
4.3
|
33.7
|
1.0
|
O
|
A:SER175
|
4.5
|
27.1
|
1.0
|
CA
|
A:TYR152
|
4.6
|
33.3
|
1.0
|
CA
|
A:PRO174
|
4.6
|
26.0
|
1.0
|
CB
|
A:PRO174
|
4.7
|
25.4
|
1.0
|
CG
|
A:PRO174
|
4.7
|
24.9
|
1.0
|
CZ
|
A:PHE186
|
4.8
|
31.4
|
1.0
|
CB
|
A:ALA150
|
4.8
|
34.0
|
1.0
|
CA
|
A:VAL176
|
4.8
|
29.3
|
1.0
|
CE2
|
A:PHE186
|
4.8
|
31.7
|
1.0
|
OG
|
A:SER175
|
4.9
|
25.2
|
1.0
|
CA
|
A:ALA150
|
4.9
|
33.4
|
1.0
|
CB
|
A:VAL176
|
4.9
|
29.2
|
1.0
|
|
Reference:
Y.Zhang,
A.A.Simpson,
R.M.Ledford,
C.M.Bator,
S.Chakravarty,
G.A.Skochko,
T.M.Demenczuk,
A.Watanyar,
D.C.Pevear,
M.G.Rossmann.
Structural and Virological Studies of the Stages of Virus Replication That Are Affected By Antirhinovirus Compounds J.Virol. V. 78 11061 2004.
ISSN: ISSN 0022-538X
PubMed: 15452226
DOI: 10.1128/JVI.78.20.11061-11069.2004
Page generated: Wed Jul 31 12:05:54 2024
|