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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:

Magnesium (Mg) 2 atoms
Zinc (Zn) 4 atoms
Bromine (Br) 2 atoms

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

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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

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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

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