Fluorine in PDB 4zh3: Crystal Structure of Escherichia Coli Rna Polymerase in Complex with CBRH16-Br
Enzymatic activity of Crystal Structure of Escherichia Coli Rna Polymerase in Complex with CBRH16-Br
All present enzymatic activity of Crystal Structure of Escherichia Coli Rna Polymerase in Complex with CBRH16-Br:
2.7.7.6;
Protein crystallography data
The structure of Crystal Structure of Escherichia Coli Rna Polymerase in Complex with CBRH16-Br, PDB code: 4zh3
was solved by
Y.Feng,
R.H.Ebright,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
49.75 /
4.08
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
186.339,
205.790,
307.630,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
23.8 /
26.7
|
Other elements in 4zh3:
The structure of Crystal Structure of Escherichia Coli Rna Polymerase in Complex with CBRH16-Br also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Escherichia Coli Rna Polymerase in Complex with CBRH16-Br
(pdb code 4zh3). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the
Crystal Structure of Escherichia Coli Rna Polymerase in Complex with CBRH16-Br, PDB code: 4zh3:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Fluorine binding site 1 out
of 8 in 4zh3
Go back to
Fluorine Binding Sites List in 4zh3
Fluorine binding site 1 out
of 8 in the Crystal Structure of Escherichia Coli Rna Polymerase in Complex with CBRH16-Br
 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 Escherichia Coli Rna Polymerase in Complex with CBRH16-Br within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F1504
b:72.2
occ:1.00
|
FAC
|
D:4OD1504
|
0.0
|
72.2
|
1.0
|
CAV
|
D:4OD1504
|
1.3
|
73.8
|
1.0
|
FAE
|
D:4OD1504
|
2.1
|
74.1
|
1.0
|
FAD
|
D:4OD1504
|
2.1
|
68.0
|
1.0
|
CAU
|
D:4OD1504
|
2.2
|
81.3
|
1.0
|
CAR
|
D:4OD1504
|
2.9
|
78.5
|
1.0
|
FAB
|
D:4OD1504
|
3.0
|
80.7
|
1.0
|
CAM
|
D:4OD1504
|
3.1
|
84.0
|
1.0
|
O
|
C:VAL550
|
3.8
|
27.4
|
1.0
|
CE1
|
D:PHE773
|
3.9
|
82.2
|
1.0
|
CAJ
|
D:4OD1504
|
4.1
|
76.8
|
1.0
|
CD1
|
D:PHE773
|
4.2
|
64.7
|
1.0
|
N
|
C:PRO552
|
4.2
|
45.3
|
1.0
|
CAT
|
D:4OD1504
|
4.3
|
77.3
|
1.0
|
CA
|
C:PRO552
|
4.3
|
43.1
|
1.0
|
CD
|
C:PRO552
|
4.4
|
72.7
|
1.0
|
CG
|
C:PRO552
|
4.4
|
81.9
|
1.0
|
C
|
C:HIS551
|
4.4
|
56.0
|
1.0
|
CG2
|
C:VAL550
|
4.5
|
29.3
|
1.0
|
O
|
C:HIS551
|
4.6
|
61.8
|
1.0
|
CAK
|
D:4OD1504
|
4.7
|
77.3
|
1.0
|
C
|
C:VAL550
|
4.7
|
35.4
|
1.0
|
O
|
D:PHE773
|
4.8
|
0.9
|
1.0
|
CG1
|
C:VAL550
|
4.8
|
41.7
|
1.0
|
CD
|
D:PRO750
|
4.8
|
71.3
|
1.0
|
CB
|
C:PRO552
|
4.9
|
53.9
|
1.0
|
CB
|
D:HIS777
|
4.9
|
68.2
|
1.0
|
CG
|
D:PRO750
|
5.0
|
73.2
|
1.0
|
|
Fluorine binding site 2 out
of 8 in 4zh3
Go back to
Fluorine Binding Sites List in 4zh3
Fluorine binding site 2 out
of 8 in the Crystal Structure of Escherichia Coli Rna Polymerase in Complex with CBRH16-Br
 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 Escherichia Coli Rna Polymerase in Complex with CBRH16-Br within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F1504
b:68.0
occ:1.00
|
FAD
|
D:4OD1504
|
0.0
|
68.0
|
1.0
|
CAV
|
D:4OD1504
|
1.3
|
73.8
|
1.0
|
FAC
|
D:4OD1504
|
2.1
|
72.2
|
1.0
|
FAE
|
D:4OD1504
|
2.1
|
74.1
|
1.0
|
CAU
|
D:4OD1504
|
2.2
|
81.3
|
1.0
|
CAM
|
D:4OD1504
|
2.7
|
84.0
|
1.0
|
CAR
|
D:4OD1504
|
3.5
|
78.5
|
1.0
|
CA
|
D:ILE774
|
3.7
|
69.0
|
1.0
|
O
|
D:PHE773
|
3.8
|
0.9
|
1.0
|
CB
|
D:HIS777
|
3.8
|
68.2
|
1.0
|
FAB
|
D:4OD1504
|
3.9
|
80.7
|
1.0
|
O
|
D:ILE774
|
4.0
|
81.3
|
1.0
|
CAT
|
D:4OD1504
|
4.0
|
77.3
|
1.0
|
C
|
D:ILE774
|
4.3
|
80.2
|
1.0
|
CG1
|
D:ILE774
|
4.3
|
45.5
|
1.0
|
N
|
D:ILE774
|
4.5
|
52.9
|
1.0
|
C
|
D:PHE773
|
4.5
|
69.6
|
1.0
|
CB
|
D:ILE774
|
4.5
|
54.5
|
1.0
|
CD1
|
D:PHE773
|
4.6
|
64.7
|
1.0
|
CAJ
|
D:4OD1504
|
4.6
|
76.8
|
1.0
|
N
|
D:HIS777
|
4.8
|
40.5
|
1.0
|
CG
|
D:HIS777
|
4.8
|
65.2
|
1.0
|
CAK
|
D:4OD1504
|
4.8
|
77.3
|
1.0
|
CE1
|
D:PHE773
|
4.8
|
82.2
|
1.0
|
CAI
|
D:4OD1504
|
4.9
|
84.0
|
1.0
|
CA
|
D:HIS777
|
4.9
|
68.7
|
1.0
|
CD
|
D:PRO750
|
5.0
|
71.3
|
1.0
|
CAP
|
D:4OD1504
|
5.0
|
75.1
|
1.0
|
|
Fluorine binding site 3 out
of 8 in 4zh3
Go back to
Fluorine Binding Sites List in 4zh3
Fluorine binding site 3 out
of 8 in the Crystal Structure of Escherichia Coli Rna Polymerase in Complex with CBRH16-Br
 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 Escherichia Coli Rna Polymerase in Complex with CBRH16-Br within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F1504
b:74.1
occ:1.00
|
FAE
|
D:4OD1504
|
0.0
|
74.1
|
1.0
|
CAV
|
D:4OD1504
|
1.3
|
73.8
|
1.0
|
FAC
|
D:4OD1504
|
2.1
|
72.2
|
1.0
|
FAD
|
D:4OD1504
|
2.1
|
68.0
|
1.0
|
CAU
|
D:4OD1504
|
2.2
|
81.3
|
1.0
|
FAB
|
D:4OD1504
|
2.4
|
80.7
|
1.0
|
CAR
|
D:4OD1504
|
2.7
|
78.5
|
1.0
|
CD
|
D:PRO750
|
3.0
|
71.3
|
1.0
|
CG
|
D:PRO750
|
3.3
|
73.2
|
1.0
|
CAM
|
D:4OD1504
|
3.5
|
84.0
|
1.0
|
CB
|
D:HIS777
|
3.7
|
68.2
|
1.0
|
O
|
C:VAL550
|
3.9
|
27.4
|
1.0
|
CAJ
|
D:4OD1504
|
4.0
|
76.8
|
1.0
|
N
|
D:PRO750
|
4.0
|
84.5
|
1.0
|
CG
|
D:HIS777
|
4.1
|
65.2
|
1.0
|
CA
|
D:LYS749
|
4.2
|
0.9
|
1.0
|
C
|
D:LYS749
|
4.5
|
87.0
|
1.0
|
CB
|
D:LYS749
|
4.5
|
0.8
|
1.0
|
CD2
|
D:HIS777
|
4.5
|
78.2
|
1.0
|
CAT
|
D:4OD1504
|
4.6
|
77.3
|
1.0
|
CB
|
D:PRO750
|
4.7
|
78.1
|
1.0
|
CAK
|
D:4OD1504
|
4.8
|
77.3
|
1.0
|
ND1
|
D:HIS777
|
4.8
|
80.6
|
1.0
|
CG1
|
C:VAL550
|
4.9
|
41.7
|
1.0
|
OD1
|
C:ASP549
|
4.9
|
67.5
|
1.0
|
CA
|
D:PRO750
|
5.0
|
94.3
|
1.0
|
|
Fluorine binding site 4 out
of 8 in 4zh3
Go back to
Fluorine Binding Sites List in 4zh3
Fluorine binding site 4 out
of 8 in the Crystal Structure of Escherichia Coli Rna Polymerase in Complex with CBRH16-Br
 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 Escherichia Coli Rna Polymerase in Complex with CBRH16-Br within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F1504
b:80.7
occ:1.00
|
FAB
|
D:4OD1504
|
0.0
|
80.7
|
1.0
|
CAR
|
D:4OD1504
|
1.2
|
78.5
|
1.0
|
CAJ
|
D:4OD1504
|
2.2
|
76.8
|
1.0
|
CAU
|
D:4OD1504
|
2.2
|
81.3
|
1.0
|
FAE
|
D:4OD1504
|
2.4
|
74.1
|
1.0
|
CAV
|
D:4OD1504
|
2.7
|
73.8
|
1.0
|
CD
|
D:PRO750
|
3.0
|
71.3
|
1.0
|
FAC
|
D:4OD1504
|
3.0
|
72.2
|
1.0
|
CG
|
C:PRO552
|
3.4
|
81.9
|
1.0
|
CAK
|
D:4OD1504
|
3.4
|
77.3
|
1.0
|
CAM
|
D:4OD1504
|
3.5
|
84.0
|
1.0
|
CD
|
C:PRO552
|
3.6
|
72.7
|
1.0
|
CG
|
D:PRO750
|
3.6
|
73.2
|
1.0
|
FAD
|
D:4OD1504
|
3.9
|
68.0
|
1.0
|
CAT
|
D:4OD1504
|
3.9
|
77.3
|
1.0
|
CB
|
D:LYS749
|
3.9
|
0.8
|
1.0
|
N
|
D:PRO750
|
4.3
|
84.5
|
1.0
|
CA
|
D:LYS749
|
4.4
|
0.9
|
1.0
|
N
|
C:PRO552
|
4.5
|
45.3
|
1.0
|
CB
|
C:PRO552
|
4.6
|
53.9
|
1.0
|
O
|
C:VAL550
|
4.7
|
27.4
|
1.0
|
CB
|
D:PRO750
|
4.9
|
78.1
|
1.0
|
C
|
D:LYS749
|
4.9
|
87.0
|
1.0
|
CA
|
C:PRO552
|
4.9
|
43.1
|
1.0
|
|
Fluorine binding site 5 out
of 8 in 4zh3
Go back to
Fluorine Binding Sites List in 4zh3
Fluorine binding site 5 out
of 8 in the Crystal Structure of Escherichia Coli Rna Polymerase in Complex with CBRH16-Br
 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 Escherichia Coli Rna Polymerase in Complex with CBRH16-Br within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
J:F1504
b:0.5
occ:1.00
|
FAC
|
J:4OD1504
|
0.0
|
0.5
|
1.0
|
CAV
|
J:4OD1504
|
1.3
|
0.6
|
1.0
|
FAE
|
J:4OD1504
|
2.1
|
0.4
|
1.0
|
FAD
|
J:4OD1504
|
2.1
|
0.1
|
1.0
|
CAU
|
J:4OD1504
|
2.2
|
0.6
|
1.0
|
CAR
|
J:4OD1504
|
2.9
|
0.6
|
1.0
|
FAB
|
J:4OD1504
|
3.0
|
0.6
|
1.0
|
CAM
|
J:4OD1504
|
3.1
|
0.7
|
1.0
|
O
|
I:VAL550
|
3.8
|
88.5
|
1.0
|
CE1
|
J:PHE773
|
3.9
|
72.7
|
1.0
|
CAJ
|
J:4OD1504
|
4.1
|
0.5
|
1.0
|
N
|
I:PRO552
|
4.1
|
72.3
|
1.0
|
CD1
|
J:PHE773
|
4.2
|
79.3
|
1.0
|
CD
|
I:PRO552
|
4.3
|
67.1
|
1.0
|
CG
|
I:PRO552
|
4.3
|
0.4
|
1.0
|
CA
|
I:PRO552
|
4.3
|
60.2
|
1.0
|
CAT
|
J:4OD1504
|
4.3
|
0.1
|
1.0
|
C
|
I:HIS551
|
4.4
|
77.2
|
1.0
|
O
|
I:HIS551
|
4.5
|
77.6
|
1.0
|
CG2
|
I:VAL550
|
4.6
|
85.0
|
1.0
|
O
|
J:PHE773
|
4.6
|
61.9
|
1.0
|
CAK
|
J:4OD1504
|
4.7
|
0.8
|
1.0
|
C
|
I:VAL550
|
4.7
|
64.2
|
1.0
|
CB
|
I:PRO552
|
4.8
|
65.1
|
1.0
|
CB
|
J:HIS777
|
4.9
|
0.7
|
1.0
|
CG1
|
I:VAL550
|
5.0
|
59.5
|
1.0
|
|
Fluorine binding site 6 out
of 8 in 4zh3
Go back to
Fluorine Binding Sites List in 4zh3
Fluorine binding site 6 out
of 8 in the Crystal Structure of Escherichia Coli Rna Polymerase in Complex with CBRH16-Br
 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 Escherichia Coli Rna Polymerase in Complex with CBRH16-Br within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
J:F1504
b:0.1
occ:1.00
|
FAD
|
J:4OD1504
|
0.0
|
0.1
|
1.0
|
CAV
|
J:4OD1504
|
1.3
|
0.6
|
1.0
|
FAC
|
J:4OD1504
|
2.1
|
0.5
|
1.0
|
FAE
|
J:4OD1504
|
2.1
|
0.4
|
1.0
|
CAU
|
J:4OD1504
|
2.2
|
0.6
|
1.0
|
CAM
|
J:4OD1504
|
2.7
|
0.7
|
1.0
|
CAR
|
J:4OD1504
|
3.5
|
0.6
|
1.0
|
CA
|
J:ILE774
|
3.6
|
75.7
|
1.0
|
O
|
J:PHE773
|
3.7
|
61.9
|
1.0
|
O
|
J:ILE774
|
3.8
|
95.3
|
1.0
|
CB
|
J:HIS777
|
3.8
|
0.7
|
1.0
|
FAB
|
J:4OD1504
|
3.9
|
0.6
|
1.0
|
CAT
|
J:4OD1504
|
4.0
|
0.1
|
1.0
|
C
|
J:ILE774
|
4.1
|
85.8
|
1.0
|
CG1
|
J:ILE774
|
4.3
|
81.2
|
1.0
|
N
|
J:ILE774
|
4.4
|
79.2
|
1.0
|
C
|
J:PHE773
|
4.4
|
63.4
|
1.0
|
CB
|
J:ILE774
|
4.4
|
70.9
|
1.0
|
CD1
|
J:PHE773
|
4.6
|
79.3
|
1.0
|
N
|
J:HIS777
|
4.6
|
0.5
|
1.0
|
CAJ
|
J:4OD1504
|
4.6
|
0.5
|
1.0
|
CAK
|
J:4OD1504
|
4.8
|
0.8
|
1.0
|
CA
|
J:HIS777
|
4.8
|
0.7
|
1.0
|
CG
|
J:HIS777
|
4.9
|
0.8
|
1.0
|
CAI
|
J:4OD1504
|
4.9
|
0.3
|
1.0
|
CE1
|
J:PHE773
|
4.9
|
72.7
|
1.0
|
CAP
|
J:4OD1504
|
5.0
|
0.9
|
1.0
|
|
Fluorine binding site 7 out
of 8 in 4zh3
Go back to
Fluorine Binding Sites List in 4zh3
Fluorine binding site 7 out
of 8 in the Crystal Structure of Escherichia Coli Rna Polymerase in Complex with CBRH16-Br
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Escherichia Coli Rna Polymerase in Complex with CBRH16-Br within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
J:F1504
b:0.4
occ:1.00
|
FAE
|
J:4OD1504
|
0.0
|
0.4
|
1.0
|
CAV
|
J:4OD1504
|
1.3
|
0.6
|
1.0
|
FAC
|
J:4OD1504
|
2.1
|
0.5
|
1.0
|
FAD
|
J:4OD1504
|
2.1
|
0.1
|
1.0
|
CAU
|
J:4OD1504
|
2.2
|
0.6
|
1.0
|
FAB
|
J:4OD1504
|
2.4
|
0.6
|
1.0
|
CAR
|
J:4OD1504
|
2.7
|
0.6
|
1.0
|
CD
|
J:PRO750
|
3.2
|
0.2
|
1.0
|
CAM
|
J:4OD1504
|
3.5
|
0.7
|
1.0
|
CB
|
J:HIS777
|
3.6
|
0.7
|
1.0
|
CG
|
J:PRO750
|
3.6
|
0.4
|
1.0
|
O
|
I:VAL550
|
3.9
|
88.5
|
1.0
|
CAJ
|
J:4OD1504
|
4.0
|
0.5
|
1.0
|
CG
|
J:HIS777
|
4.1
|
0.8
|
1.0
|
N
|
J:PRO750
|
4.3
|
0.3
|
1.0
|
CA
|
J:LYS749
|
4.3
|
0.6
|
1.0
|
CAT
|
J:4OD1504
|
4.6
|
0.1
|
1.0
|
CD2
|
J:HIS777
|
4.7
|
0.2
|
1.0
|
C
|
J:LYS749
|
4.7
|
0.8
|
1.0
|
CAK
|
J:4OD1504
|
4.8
|
0.8
|
1.0
|
ND1
|
J:HIS777
|
4.8
|
0.2
|
1.0
|
CB
|
J:LYS749
|
4.9
|
0.2
|
1.0
|
OD1
|
I:ASP549
|
4.9
|
0.7
|
1.0
|
O
|
J:ALA748
|
4.9
|
0.4
|
1.0
|
CA
|
J:HIS777
|
4.9
|
0.7
|
1.0
|
CD
|
I:PRO552
|
5.0
|
67.1
|
1.0
|
|
Fluorine binding site 8 out
of 8 in 4zh3
Go back to
Fluorine Binding Sites List in 4zh3
Fluorine binding site 8 out
of 8 in the Crystal Structure of Escherichia Coli Rna Polymerase in Complex with CBRH16-Br
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Escherichia Coli Rna Polymerase in Complex with CBRH16-Br within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
J:F1504
b:0.6
occ:1.00
|
FAB
|
J:4OD1504
|
0.0
|
0.6
|
1.0
|
CAR
|
J:4OD1504
|
1.2
|
0.6
|
1.0
|
CAJ
|
J:4OD1504
|
2.2
|
0.5
|
1.0
|
CAU
|
J:4OD1504
|
2.2
|
0.6
|
1.0
|
FAE
|
J:4OD1504
|
2.4
|
0.4
|
1.0
|
CAV
|
J:4OD1504
|
2.7
|
0.6
|
1.0
|
FAC
|
J:4OD1504
|
3.0
|
0.5
|
1.0
|
CD
|
J:PRO750
|
3.2
|
0.2
|
1.0
|
CG
|
I:PRO552
|
3.3
|
0.4
|
1.0
|
CAK
|
J:4OD1504
|
3.4
|
0.8
|
1.0
|
CAM
|
J:4OD1504
|
3.5
|
0.7
|
1.0
|
CD
|
I:PRO552
|
3.6
|
67.1
|
1.0
|
FAD
|
J:4OD1504
|
3.9
|
0.1
|
1.0
|
CAT
|
J:4OD1504
|
3.9
|
0.1
|
1.0
|
CG
|
J:PRO750
|
4.0
|
0.4
|
1.0
|
CB
|
J:LYS749
|
4.2
|
0.2
|
1.0
|
N
|
I:PRO552
|
4.5
|
72.3
|
1.0
|
CA
|
J:LYS749
|
4.5
|
0.6
|
1.0
|
CG
|
J:LYS749
|
4.5
|
0.1
|
1.0
|
CB
|
I:PRO552
|
4.5
|
65.1
|
1.0
|
N
|
J:PRO750
|
4.6
|
0.3
|
1.0
|
CD
|
J:LYS749
|
4.7
|
0.2
|
1.0
|
O
|
I:VAL550
|
4.8
|
88.5
|
1.0
|
CA
|
I:PRO552
|
4.9
|
60.2
|
1.0
|
|
Reference:
Y.Feng,
D.Degen,
X.Wang,
M.Gigliotti,
S.Liu,
Y.Zhang,
D.Das,
T.Michalchuk,
Y.W.Ebright,
M.Talaue,
N.Connell,
R.H.Ebright.
Structural Basis of Transcription Inhibition By Cbr Hydroxamidines and Cbr Pyrazoles. Structure V. 23 1470 2015.
ISSN: ISSN 0969-2126
PubMed: 26190576
DOI: 10.1016/J.STR.2015.06.009
Page generated: Thu Aug 1 07:18:24 2024
|