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Zinc in PDB 4kn4: X-Ray Crystal Structure of the Escherichia Coli Rna Polymerase in Complex with Benzoxazinorifamycin-2B

Enzymatic activity of X-Ray Crystal Structure of the Escherichia Coli Rna Polymerase in Complex with Benzoxazinorifamycin-2B

All present enzymatic activity of X-Ray Crystal Structure of the Escherichia Coli Rna Polymerase in Complex with Benzoxazinorifamycin-2B:
2.7.7.6;

Protein crystallography data

The structure of X-Ray Crystal Structure of the Escherichia Coli Rna Polymerase in Complex with Benzoxazinorifamycin-2B, PDB code: 4kn4 was solved by K.S.Murakami, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.77 / 3.96
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 184.675, 203.975, 307.910, 90.00, 90.00, 90.00
R / Rfree (%) 25.1 / 31.5

Other elements in 4kn4:

The structure of X-Ray Crystal Structure of the Escherichia Coli Rna Polymerase in Complex with Benzoxazinorifamycin-2B also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the X-Ray Crystal Structure of the Escherichia Coli Rna Polymerase in Complex with Benzoxazinorifamycin-2B (pdb code 4kn4). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the X-Ray Crystal Structure of the Escherichia Coli Rna Polymerase in Complex with Benzoxazinorifamycin-2B, PDB code: 4kn4:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 4kn4

Go back to Zinc Binding Sites List in 4kn4
Zinc binding site 1 out of 4 in the X-Ray Crystal Structure of the Escherichia Coli Rna Polymerase in Complex with Benzoxazinorifamycin-2B


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of X-Ray Crystal Structure of the Escherichia Coli Rna Polymerase in Complex with Benzoxazinorifamycin-2B within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn1501

b:54.5
occ:1.00
SG D:CYS85 2.3 0.3 1.0
SG D:CYS72 2.3 27.8 1.0
SG D:CYS70 2.3 42.7 1.0
SG D:CYS88 2.4 0.7 1.0
CB D:CYS85 2.9 0.2 1.0
CB D:CYS70 3.3 19.9 1.0
CB D:CYS72 3.7 9.6 1.0
N D:CYS72 3.8 90.2 1.0
O D:CYS88 4.0 67.6 1.0
N D:GLY73 4.0 68.5 1.0
CB D:CYS88 4.1 0.6 1.0
N D:LEU71 4.2 46.0 1.0
CA D:CYS72 4.2 93.4 1.0
N D:LYS74 4.3 75.1 1.0
N D:CYS88 4.4 0.8 1.0
CA D:CYS85 4.4 2.8 1.0
CB D:LYS74 4.4 26.3 1.0
CA D:CYS70 4.5 12.3 1.0
CG D:LYS74 4.5 54.8 1.0
C D:CYS70 4.6 6.3 1.0
CA D:CYS88 4.6 86.9 1.0
C D:CYS72 4.7 0.0 1.0
CD1 D:TYR75 4.7 45.3 1.0
C D:LEU71 4.7 56.7 1.0
C D:CYS88 4.8 74.0 1.0
CA D:LEU71 4.9 48.3 1.0
CA D:LYS74 5.0 80.0 1.0

Zinc binding site 2 out of 4 in 4kn4

Go back to Zinc Binding Sites List in 4kn4
Zinc binding site 2 out of 4 in the X-Ray Crystal Structure of the Escherichia Coli Rna Polymerase in Complex with Benzoxazinorifamycin-2B


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of X-Ray Crystal Structure of the Escherichia Coli Rna Polymerase in Complex with Benzoxazinorifamycin-2B within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn1502

b:8.6
occ:1.00
CB D:CYS895 2.1 2.6 1.0
SG D:CYS888 2.2 0.3 1.0
SG D:CYS898 2.3 0.7 1.0
SG D:CYS814 2.4 14.3 1.0
SG D:CYS895 2.8 10.5 1.0
CB D:CYS888 3.1 0.0 1.0
CB D:CYS898 3.4 0.0 1.0
CA D:CYS895 3.5 38.1 1.0
CA D:CYS888 3.6 0.9 1.0
N D:CYS895 3.9 38.3 1.0
CB D:CYS814 4.0 46.7 1.0
C D:CYS888 4.3 10.9 1.0
N D:ASP889 4.4 66.0 1.0
C D:CYS895 4.4 47.1 1.0
O D:GLY815 4.4 13.6 1.0
O D:CYS895 4.6 64.2 1.0
N D:CYS898 4.6 2.1 1.0
CA D:CYS898 4.6 0.8 1.0
N D:CYS814 4.6 10.3 1.0
CA D:CYS814 4.8 4.3 1.0
N D:CYS888 4.8 22.8 1.0
N D:THR890 4.8 57.9 1.0
NH2 D:ARG883 4.8 4.6 1.0
C D:CYS814 5.0 29.7 1.0
CB D:THR890 5.0 46.0 1.0

Zinc binding site 3 out of 4 in 4kn4

Go back to Zinc Binding Sites List in 4kn4
Zinc binding site 3 out of 4 in the X-Ray Crystal Structure of the Escherichia Coli Rna Polymerase in Complex with Benzoxazinorifamycin-2B


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of X-Ray Crystal Structure of the Escherichia Coli Rna Polymerase in Complex with Benzoxazinorifamycin-2B within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Zn1501

b:60.2
occ:1.00
SG I:CYS72 2.3 29.2 1.0
SG I:CYS88 2.3 0.6 1.0
SG I:CYS85 2.3 0.2 1.0
SG I:CYS70 2.4 57.0 1.0
CB I:CYS85 3.1 0.3 1.0
CB I:CYS70 3.3 7.0 1.0
CB I:CYS72 3.6 31.4 1.0
N I:CYS72 3.7 0.6 1.0
CB I:CYS88 4.0 0.7 1.0
O I:CYS88 4.1 0.8 1.0
N I:LEU71 4.1 10.6 1.0
CA I:CYS72 4.2 0.4 1.0
N I:GLY73 4.2 19.5 1.0
N I:CYS88 4.3 0.8 1.0
CA I:CYS85 4.5 23.9 1.0
C I:CYS70 4.6 72.5 1.0
CA I:CYS70 4.6 75.3 1.0
CA I:CYS88 4.6 0.4 1.0
N I:LYS74 4.6 1.0 1.0
C I:LEU71 4.7 4.0 1.0
CD1 I:TYR75 4.7 20.0 1.0
C I:CYS88 4.8 1.0 1.0
C I:CYS72 4.8 0.1 1.0
CA I:LEU71 4.8 0.1 1.0
CB I:LYS74 4.8 57.7 1.0
CG I:LYS74 4.9 0.8 1.0
CB I:LEU71 4.9 3.8 1.0

Zinc binding site 4 out of 4 in 4kn4

Go back to Zinc Binding Sites List in 4kn4
Zinc binding site 4 out of 4 in the X-Ray Crystal Structure of the Escherichia Coli Rna Polymerase in Complex with Benzoxazinorifamycin-2B


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of X-Ray Crystal Structure of the Escherichia Coli Rna Polymerase in Complex with Benzoxazinorifamycin-2B within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Zn1502

b:49.6
occ:1.00
CB I:CYS895 2.1 41.5 1.0
SG I:CYS898 2.3 1.1 1.0
SG I:CYS814 2.3 0.9 1.0
SG I:CYS888 2.3 38.2 1.0
SG I:CYS895 2.4 86.0 1.0
CB I:CYS888 3.5 23.6 1.0
CB I:CYS898 3.5 3.1 1.0
CA I:CYS895 3.6 0.5 1.0
CB I:CYS814 4.0 0.7 1.0
CA I:CYS888 4.1 33.8 1.0
N I:CYS895 4.1 0.3 1.0
O I:GLY815 4.1 88.6 1.0
C I:CYS895 4.4 98.1 1.0
N I:CYS898 4.5 51.8 1.0
N I:CYS814 4.5 38.2 1.0
CA I:CYS898 4.6 45.3 1.0
NH2 I:ARG883 4.6 11.3 1.0
CA I:CYS814 4.6 36.3 1.0
N I:ASP889 4.7 64.2 1.0
C I:CYS814 4.7 54.0 1.0
O I:CYS895 4.7 0.4 1.0
C I:CYS888 4.8 39.5 1.0
O I:CYS814 4.8 70.4 1.0
CG2 I:THR816 4.9 52.0 1.0

Reference:

V.Molodtsov, I.N.Nawarathne, N.T.Scharf, P.D.Kirchhoff, H.D.Showalter, G.A.Garcia, K.S.Murakami. X-Ray Crystal Structures of the Escherichia Coli Rna Polymerase in Complex with Benzoxazinorifamycins. J.Med.Chem. V. 56 4758 2013.
ISSN: ISSN 0022-2623
PubMed: 23679862
DOI: 10.1021/JM4004889
Page generated: Sun Oct 27 01:17:15 2024

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