Fluorine in PDB 6rgy: Revisiting pH-Gated Conformational Switch. Complex HK853-RR468 pH 7.5
Protein crystallography data
The structure of Revisiting pH-Gated Conformational Switch. Complex HK853-RR468 pH 7.5, PDB code: 6rgy
was solved by
C.Mideros-Mora,
P.Casino,
A.Marina,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
87.11 /
2.20
|
Space group
|
I 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
68.470,
92.710,
174.522,
90.00,
93.39,
90.00
|
R / Rfree (%)
|
18.6 /
22.7
|
Other elements in 6rgy:
The structure of Revisiting pH-Gated Conformational Switch. Complex HK853-RR468 pH 7.5 also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Revisiting pH-Gated Conformational Switch. Complex HK853-RR468 pH 7.5
(pdb code 6rgy). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Revisiting pH-Gated Conformational Switch. Complex HK853-RR468 pH 7.5, PDB code: 6rgy:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 6rgy
Go back to
Fluorine Binding Sites List in 6rgy
Fluorine binding site 1 out
of 6 in the Revisiting pH-Gated Conformational Switch. Complex HK853-RR468 pH 7.5
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Revisiting pH-Gated Conformational Switch. Complex HK853-RR468 pH 7.5 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F53
b:43.8
occ:1.00
|
F1
|
C:BFD53
|
0.0
|
43.8
|
1.0
|
BE
|
C:BFD53
|
1.7
|
39.9
|
1.0
|
MG
|
C:MG201
|
1.8
|
42.9
|
1.0
|
OD1
|
C:BFD53
|
2.7
|
33.9
|
1.0
|
O
|
C:HOH311
|
2.7
|
48.5
|
1.0
|
O
|
C:HOH327
|
2.8
|
38.1
|
1.0
|
OD2
|
C:BFD53
|
2.8
|
40.2
|
1.0
|
F2
|
C:BFD53
|
2.8
|
42.5
|
1.0
|
O
|
C:MET55
|
2.8
|
39.2
|
1.0
|
O
|
A:HOH680
|
2.9
|
47.0
|
1.0
|
F3
|
C:BFD53
|
2.9
|
46.4
|
1.0
|
CG
|
C:BFD53
|
3.1
|
37.8
|
1.0
|
CB
|
C:MET55
|
3.5
|
44.1
|
1.0
|
C
|
C:MET55
|
3.7
|
40.2
|
1.0
|
N
|
C:MET55
|
3.7
|
38.7
|
1.0
|
CA
|
C:MET55
|
3.8
|
39.9
|
1.0
|
OD1
|
C:ASP10
|
3.8
|
45.1
|
1.0
|
O
|
A:HOH684
|
4.1
|
43.8
|
1.0
|
NZ
|
C:LYS105
|
4.3
|
35.0
|
1.0
|
CG
|
C:MET55
|
4.4
|
49.6
|
1.0
|
CB
|
C:BFD53
|
4.6
|
34.4
|
1.0
|
C
|
C:ILE54
|
4.8
|
42.5
|
1.0
|
N
|
C:ILE54
|
4.8
|
39.9
|
1.0
|
CG
|
C:ASP10
|
4.8
|
46.8
|
1.0
|
OD1
|
C:ASP9
|
4.9
|
41.1
|
1.0
|
SD
|
C:MET55
|
4.9
|
62.9
|
1.0
|
N
|
C:MET56
|
4.9
|
42.6
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 6rgy
Go back to
Fluorine Binding Sites List in 6rgy
Fluorine binding site 2 out
of 6 in the Revisiting pH-Gated Conformational Switch. Complex HK853-RR468 pH 7.5
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Revisiting pH-Gated Conformational Switch. Complex HK853-RR468 pH 7.5 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F53
b:42.5
occ:1.00
|
F2
|
C:BFD53
|
0.0
|
42.5
|
1.0
|
BE
|
C:BFD53
|
1.7
|
39.9
|
1.0
|
F1
|
C:BFD53
|
2.8
|
43.8
|
1.0
|
N
|
C:ALA84
|
2.8
|
35.5
|
1.0
|
O
|
A:HOH680
|
2.8
|
47.0
|
1.0
|
F3
|
C:BFD53
|
2.8
|
46.4
|
1.0
|
NZ
|
C:LYS105
|
3.0
|
35.0
|
1.0
|
OD1
|
C:BFD53
|
3.1
|
33.9
|
1.0
|
CB
|
C:ALA84
|
3.2
|
39.8
|
1.0
|
CD
|
C:LYS105
|
3.4
|
33.4
|
1.0
|
CE
|
C:LYS105
|
3.5
|
35.1
|
1.0
|
CA
|
C:ALA84
|
3.6
|
39.7
|
1.0
|
C
|
C:THR83
|
3.7
|
33.9
|
1.0
|
CA
|
C:THR83
|
3.8
|
34.4
|
1.0
|
O
|
C:HOH311
|
3.8
|
48.5
|
1.0
|
OG1
|
C:THR83
|
4.1
|
38.6
|
1.0
|
CG
|
C:BFD53
|
4.2
|
37.8
|
1.0
|
MG
|
C:MG201
|
4.4
|
42.9
|
1.0
|
CB
|
C:THR83
|
4.5
|
36.6
|
1.0
|
OD2
|
C:BFD53
|
4.6
|
40.2
|
1.0
|
CG
|
C:LYS105
|
4.6
|
33.1
|
1.0
|
O
|
C:HOH334
|
4.7
|
28.7
|
1.0
|
O
|
A:HOH684
|
4.7
|
43.8
|
1.0
|
C
|
C:ALA84
|
4.7
|
41.8
|
1.0
|
N
|
C:LYS85
|
4.8
|
44.7
|
1.0
|
O
|
C:LEU82
|
4.8
|
38.5
|
1.0
|
O
|
C:THR83
|
4.8
|
36.4
|
1.0
|
N
|
C:THR83
|
4.9
|
36.1
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 6rgy
Go back to
Fluorine Binding Sites List in 6rgy
Fluorine binding site 3 out
of 6 in the Revisiting pH-Gated Conformational Switch. Complex HK853-RR468 pH 7.5
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Revisiting pH-Gated Conformational Switch. Complex HK853-RR468 pH 7.5 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F53
b:46.4
occ:1.00
|
F3
|
C:BFD53
|
0.0
|
46.4
|
1.0
|
BE
|
C:BFD53
|
1.7
|
39.9
|
1.0
|
OG1
|
C:THR83
|
2.7
|
38.6
|
1.0
|
OD1
|
C:BFD53
|
2.8
|
33.9
|
1.0
|
F2
|
C:BFD53
|
2.8
|
42.5
|
1.0
|
N
|
C:MET55
|
2.9
|
38.7
|
1.0
|
F1
|
C:BFD53
|
2.9
|
43.8
|
1.0
|
N
|
C:ILE54
|
3.4
|
39.9
|
1.0
|
CG
|
C:MET55
|
3.5
|
49.6
|
1.0
|
CB
|
C:ILE54
|
3.5
|
40.6
|
1.0
|
CB
|
C:MET55
|
3.6
|
44.1
|
1.0
|
CA
|
C:ILE54
|
3.7
|
40.2
|
1.0
|
CB
|
C:THR83
|
3.7
|
36.6
|
1.0
|
C
|
C:ILE54
|
3.8
|
42.5
|
1.0
|
CA
|
C:MET55
|
3.8
|
39.9
|
1.0
|
N
|
C:ALA84
|
3.8
|
35.5
|
1.0
|
CG
|
C:BFD53
|
3.9
|
37.8
|
1.0
|
CA
|
C:THR83
|
4.1
|
34.4
|
1.0
|
SD
|
C:MET55
|
4.2
|
62.9
|
1.0
|
OD2
|
C:BFD53
|
4.4
|
40.2
|
1.0
|
O
|
A:HOH680
|
4.4
|
47.0
|
1.0
|
N
|
C:LYS85
|
4.4
|
44.7
|
1.0
|
C
|
C:THR83
|
4.4
|
33.9
|
1.0
|
CG1
|
C:ILE54
|
4.4
|
40.6
|
1.0
|
CG2
|
C:ILE54
|
4.4
|
43.7
|
1.0
|
O
|
C:MET55
|
4.5
|
39.2
|
1.0
|
C
|
C:BFD53
|
4.5
|
39.5
|
1.0
|
MG
|
C:MG201
|
4.5
|
42.9
|
1.0
|
CD
|
C:LYS85
|
4.6
|
65.8
|
1.0
|
C
|
C:MET55
|
4.6
|
40.2
|
1.0
|
CB
|
C:ALA84
|
4.7
|
39.8
|
1.0
|
CA
|
C:ALA84
|
4.7
|
39.7
|
1.0
|
CA
|
C:BFD53
|
4.9
|
37.9
|
1.0
|
CB
|
C:LYS85
|
4.9
|
52.0
|
1.0
|
O
|
C:ILE54
|
5.0
|
41.9
|
1.0
|
CB
|
C:BFD53
|
5.0
|
34.4
|
1.0
|
CG2
|
C:THR83
|
5.0
|
36.8
|
1.0
|
CG
|
C:LYS85
|
5.0
|
61.2
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 6rgy
Go back to
Fluorine Binding Sites List in 6rgy
Fluorine binding site 4 out
of 6 in the Revisiting pH-Gated Conformational Switch. Complex HK853-RR468 pH 7.5
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Revisiting pH-Gated Conformational Switch. Complex HK853-RR468 pH 7.5 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F53
b:38.9
occ:1.00
|
F1
|
D:BFD53
|
0.0
|
38.9
|
1.0
|
BE
|
D:BFD53
|
1.7
|
38.0
|
1.0
|
MG
|
D:MG201
|
1.9
|
41.3
|
1.0
|
O
|
D:HOH319
|
2.5
|
38.0
|
1.0
|
OD1
|
D:BFD53
|
2.5
|
38.2
|
1.0
|
O
|
D:HOH327
|
2.6
|
39.8
|
1.0
|
OD2
|
D:BFD53
|
2.7
|
41.1
|
1.0
|
F2
|
D:BFD53
|
2.7
|
41.1
|
1.0
|
O
|
D:MET55
|
2.8
|
36.5
|
1.0
|
O
|
B:HOH671
|
2.9
|
48.5
|
1.0
|
F3
|
D:BFD53
|
2.9
|
46.4
|
1.0
|
CG
|
D:BFD53
|
3.0
|
39.6
|
1.0
|
CB
|
D:MET55
|
3.6
|
47.3
|
1.0
|
N
|
D:MET55
|
3.7
|
39.3
|
1.0
|
C
|
D:MET55
|
3.7
|
41.5
|
1.0
|
CA
|
D:MET55
|
3.8
|
42.1
|
1.0
|
OD1
|
D:ASP10
|
3.9
|
46.2
|
1.0
|
O
|
B:HOH657
|
4.0
|
58.2
|
1.0
|
O
|
B:HOH678
|
4.2
|
46.9
|
1.0
|
NZ
|
D:LYS105
|
4.3
|
40.8
|
1.0
|
CB
|
D:BFD53
|
4.5
|
36.8
|
1.0
|
OD1
|
D:ASP9
|
4.6
|
42.6
|
1.0
|
CG
|
D:MET55
|
4.6
|
55.3
|
1.0
|
C
|
D:ILE54
|
4.8
|
42.8
|
1.0
|
N
|
D:ILE54
|
4.8
|
41.5
|
1.0
|
SD
|
D:MET55
|
4.8
|
65.6
|
1.0
|
CG
|
D:ASP10
|
4.9
|
46.3
|
1.0
|
O
|
B:HOH614
|
5.0
|
55.0
|
1.0
|
N
|
D:MET56
|
5.0
|
43.1
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 6rgy
Go back to
Fluorine Binding Sites List in 6rgy
Fluorine binding site 5 out
of 6 in the Revisiting pH-Gated Conformational Switch. Complex HK853-RR468 pH 7.5
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Revisiting pH-Gated Conformational Switch. Complex HK853-RR468 pH 7.5 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F53
b:41.1
occ:1.00
|
F2
|
D:BFD53
|
0.0
|
41.1
|
1.0
|
BE
|
D:BFD53
|
1.7
|
38.0
|
1.0
|
F1
|
D:BFD53
|
2.7
|
38.9
|
1.0
|
NZ
|
D:LYS105
|
2.8
|
40.8
|
1.0
|
F3
|
D:BFD53
|
2.8
|
46.4
|
1.0
|
O
|
B:HOH671
|
2.9
|
48.5
|
1.0
|
N
|
D:ALA84
|
2.9
|
35.1
|
1.0
|
OD1
|
D:BFD53
|
2.9
|
38.2
|
1.0
|
CD
|
D:LYS105
|
3.3
|
36.0
|
1.0
|
CB
|
D:ALA84
|
3.3
|
38.4
|
1.0
|
CE
|
D:LYS105
|
3.4
|
39.2
|
1.0
|
O
|
D:HOH319
|
3.7
|
38.0
|
1.0
|
CA
|
D:THR83
|
3.7
|
34.8
|
1.0
|
CA
|
D:ALA84
|
3.7
|
39.0
|
1.0
|
C
|
D:THR83
|
3.7
|
34.7
|
1.0
|
O
|
B:HOH614
|
3.8
|
55.0
|
1.0
|
CG
|
D:BFD53
|
4.0
|
39.6
|
1.0
|
OG1
|
D:THR83
|
4.1
|
41.7
|
1.0
|
MG
|
D:MG201
|
4.3
|
41.3
|
1.0
|
OD2
|
D:BFD53
|
4.4
|
41.1
|
1.0
|
CB
|
D:THR83
|
4.5
|
38.8
|
1.0
|
O
|
B:HOH622
|
4.5
|
54.8
|
1.0
|
O
|
D:LEU82
|
4.6
|
39.5
|
1.0
|
CG
|
D:LYS105
|
4.6
|
35.8
|
1.0
|
O
|
D:HOH337
|
4.7
|
31.3
|
1.0
|
N
|
D:THR83
|
4.7
|
36.8
|
1.0
|
O
|
B:HOH678
|
4.8
|
46.9
|
1.0
|
C
|
D:ALA84
|
4.9
|
41.9
|
1.0
|
O
|
D:THR83
|
4.9
|
35.2
|
1.0
|
OD2
|
D:ASP9
|
4.9
|
44.1
|
1.0
|
N
|
D:LYS85
|
5.0
|
45.0
|
1.0
|
O
|
D:HOH327
|
5.0
|
39.8
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 6rgy
Go back to
Fluorine Binding Sites List in 6rgy
Fluorine binding site 6 out
of 6 in the Revisiting pH-Gated Conformational Switch. Complex HK853-RR468 pH 7.5
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Revisiting pH-Gated Conformational Switch. Complex HK853-RR468 pH 7.5 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F53
b:46.4
occ:1.00
|
F3
|
D:BFD53
|
0.0
|
46.4
|
1.0
|
BE
|
D:BFD53
|
1.7
|
38.0
|
1.0
|
OG1
|
D:THR83
|
2.6
|
41.7
|
1.0
|
OD1
|
D:BFD53
|
2.7
|
38.2
|
1.0
|
F2
|
D:BFD53
|
2.8
|
41.1
|
1.0
|
F1
|
D:BFD53
|
2.9
|
38.9
|
1.0
|
N
|
D:MET55
|
2.9
|
39.3
|
1.0
|
N
|
D:ILE54
|
3.4
|
41.5
|
1.0
|
CB
|
D:ILE54
|
3.5
|
41.0
|
1.0
|
CB
|
D:THR83
|
3.6
|
38.8
|
1.0
|
CA
|
D:ILE54
|
3.7
|
40.8
|
1.0
|
CG
|
D:BFD53
|
3.7
|
39.6
|
1.0
|
CB
|
D:MET55
|
3.7
|
47.3
|
1.0
|
C
|
D:ILE54
|
3.7
|
42.8
|
1.0
|
N
|
D:ALA84
|
3.8
|
35.1
|
1.0
|
CG
|
D:MET55
|
3.8
|
55.3
|
1.0
|
CA
|
D:MET55
|
3.9
|
42.1
|
1.0
|
CA
|
D:THR83
|
3.9
|
34.8
|
1.0
|
SD
|
D:MET55
|
4.2
|
65.6
|
1.0
|
OD2
|
D:BFD53
|
4.3
|
41.1
|
1.0
|
CG1
|
D:ILE54
|
4.3
|
40.7
|
1.0
|
CG
|
D:LYS85
|
4.4
|
58.2
|
1.0
|
C
|
D:THR83
|
4.4
|
34.7
|
1.0
|
O
|
B:HOH671
|
4.4
|
48.5
|
1.0
|
N
|
D:LYS85
|
4.5
|
45.0
|
1.0
|
C
|
D:BFD53
|
4.5
|
41.2
|
1.0
|
O
|
D:MET55
|
4.5
|
36.5
|
1.0
|
MG
|
D:MG201
|
4.5
|
41.3
|
1.0
|
CG2
|
D:ILE54
|
4.5
|
44.3
|
1.0
|
CB
|
D:ALA84
|
4.6
|
38.4
|
1.0
|
C
|
D:MET55
|
4.7
|
41.5
|
1.0
|
CA
|
D:ALA84
|
4.7
|
39.0
|
1.0
|
CA
|
D:BFD53
|
4.8
|
39.6
|
1.0
|
CB
|
D:BFD53
|
4.8
|
36.8
|
1.0
|
O
|
D:ILE54
|
4.9
|
43.3
|
1.0
|
CG2
|
D:THR83
|
5.0
|
37.4
|
1.0
|
O
|
D:LEU82
|
5.0
|
39.5
|
1.0
|
|
Reference:
C.Mideros-Mora,
L.Miguel-Romero,
A.Felipe-Ruiz,
P.Casino,
A.Marina.
Revisiting the pH-Gated Conformational Switch on the Activities of Hiska-Family Histidine Kinases. Nat Commun V. 11 769 2020.
ISSN: ESSN 2041-1723
PubMed: 32034139
DOI: 10.1038/S41467-020-14540-5
Page generated: Fri Aug 2 01:11:13 2024
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