Atomistry » Iron » PDB 6ngh-6nli » 6nlg
Atomistry »
  Iron »
    PDB 6ngh-6nli »
      6nlg »

Iron in PDB 6nlg: 1.50 A Resolution Structure of Bfrb (C89S/K96C) From Pseudomonas Aeruginosa in Complex with A Small Molecule Fragment (Analog 1)

Enzymatic activity of 1.50 A Resolution Structure of Bfrb (C89S/K96C) From Pseudomonas Aeruginosa in Complex with A Small Molecule Fragment (Analog 1)

All present enzymatic activity of 1.50 A Resolution Structure of Bfrb (C89S/K96C) From Pseudomonas Aeruginosa in Complex with A Small Molecule Fragment (Analog 1):
1.16.3.1;

Protein crystallography data

The structure of 1.50 A Resolution Structure of Bfrb (C89S/K96C) From Pseudomonas Aeruginosa in Complex with A Small Molecule Fragment (Analog 1), PDB code: 6nlg was solved by S.Lovell, A.Punchi-Hewage, K.P.Battaile, H.Yao, B.Nammalwar, K.K.Gnanasekaran, R.A.Bunce, A.B.Reitz, M.Rivera, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.35 / 1.50
Space group P 63 2 2
Cell size a, b, c (Å), α, β, γ (°) 153.814, 153.814, 153.406, 90.00, 90.00, 120.00
R / Rfree (%) 15 / 15.8

Other elements in 6nlg:

The structure of 1.50 A Resolution Structure of Bfrb (C89S/K96C) From Pseudomonas Aeruginosa in Complex with A Small Molecule Fragment (Analog 1) also contains other interesting chemical elements:

Potassium (K) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the 1.50 A Resolution Structure of Bfrb (C89S/K96C) From Pseudomonas Aeruginosa in Complex with A Small Molecule Fragment (Analog 1) (pdb code 6nlg). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the 1.50 A Resolution Structure of Bfrb (C89S/K96C) From Pseudomonas Aeruginosa in Complex with A Small Molecule Fragment (Analog 1), PDB code: 6nlg:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 6nlg

Go back to Iron Binding Sites List in 6nlg
Iron binding site 1 out of 4 in the 1.50 A Resolution Structure of Bfrb (C89S/K96C) From Pseudomonas Aeruginosa in Complex with A Small Molecule Fragment (Analog 1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of 1.50 A Resolution Structure of Bfrb (C89S/K96C) From Pseudomonas Aeruginosa in Complex with A Small Molecule Fragment (Analog 1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe202

b:14.1
occ:0.50
 FE A:HEM202 0.0 14.1 0.5
FE A:HEM202 0.1 18.7 0.5
ND A:HEM202 1.9 14.3 0.5
NA A:HEM202 1.9 14.4 0.5
ND A:HEM202 2.0 13.7 0.5
NA A:HEM202 2.0 13.5 0.5
NB A:HEM202 2.0 15.3 0.5
NC A:HEM202 2.1 16.1 0.5
NB A:HEM202 2.1 17.0 0.5
NC A:HEM202 2.2 17.0 0.5
SD B:MET52 2.3 14.5 1.0
SD A:MET52 2.4 14.7 1.0
C4D A:HEM202 2.9 16.3 0.5
C1D A:HEM202 2.9 16.3 0.5
C4D A:HEM202 2.9 16.2 0.5
C1A A:HEM202 2.9 16.1 0.5
C4A A:HEM202 3.0 16.1 0.5
C1A A:HEM202 3.0 16.1 0.5
C1B A:HEM202 3.0 16.5 0.5
C1D A:HEM202 3.0 17.5 0.5
C4C A:HEM202 3.0 16.6 0.5
C4B A:HEM202 3.0 16.7 0.5
C4A A:HEM202 3.1 17.4 0.5
C1B A:HEM202 3.1 16.2 0.5
C4B A:HEM202 3.1 16.0 0.5
C1C A:HEM202 3.1 16.9 0.5
C4C A:HEM202 3.1 16.4 0.5
C1C A:HEM202 3.2 16.1 0.5
CE B:MET52 3.3 18.6 1.0
CHA A:HEM202 3.3 15.4 0.5
CHA A:HEM202 3.3 15.4 0.5
CE A:MET52 3.4 16.5 1.0
CHB A:HEM202 3.4 17.2 0.5
CHD A:HEM202 3.4 17.5 0.5
CG B:MET52 3.5 13.4 1.0
CHB A:HEM202 3.5 17.8 0.5
CHD A:HEM202 3.5 18.0 0.5
CHC A:HEM202 3.5 16.6 0.5
CHC A:HEM202 3.5 16.7 0.5
CG A:MET52 3.6 13.4 1.0
C2A A:HEM202 4.1 16.0 0.5
C3D A:HEM202 4.1 16.1 0.5
C3A A:HEM202 4.1 16.3 0.5
C2D A:HEM202 4.1 16.3 0.5
CB B:MET52 4.2 13.6 1.0
C2A A:HEM202 4.2 18.4 0.5
C3D A:HEM202 4.2 18.4 0.5
C3A A:HEM202 4.2 18.2 0.5
C2B A:HEM202 4.2 18.4 0.5
C2D A:HEM202 4.2 18.2 0.5
C3C A:HEM202 4.3 18.5 0.5
C3B A:HEM202 4.3 18.1 0.5
CB A:MET52 4.3 13.4 1.0
C2C A:HEM202 4.3 18.1 0.5
C2B A:HEM202 4.3 17.1 0.5
C3B A:HEM202 4.4 17.3 0.5
C3C A:HEM202 4.4 17.2 0.5
C2C A:HEM202 4.4 17.2 0.5

Iron binding site 2 out of 4 in 6nlg

Go back to Iron Binding Sites List in 6nlg
Iron binding site 2 out of 4 in the 1.50 A Resolution Structure of Bfrb (C89S/K96C) From Pseudomonas Aeruginosa in Complex with A Small Molecule Fragment (Analog 1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of 1.50 A Resolution Structure of Bfrb (C89S/K96C) From Pseudomonas Aeruginosa in Complex with A Small Molecule Fragment (Analog 1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe202

b:18.7
occ:0.50
 FE A:HEM202 0.0 18.7 0.5
FE A:HEM202 0.1 14.1 0.5
ND A:HEM202 1.9 13.7 0.5
NA A:HEM202 1.9 13.5 0.5
ND A:HEM202 1.9 14.3 0.5
NA A:HEM202 2.0 14.4 0.5
NB A:HEM202 2.0 17.0 0.5
NC A:HEM202 2.1 17.0 0.5
NB A:HEM202 2.1 15.3 0.5
NC A:HEM202 2.2 16.1 0.5
SD A:MET52 2.3 14.7 1.0
SD B:MET52 2.4 14.5 1.0
C4D A:HEM202 2.9 16.2 0.5
C1D A:HEM202 2.9 17.5 0.5
C4D A:HEM202 2.9 16.3 0.5
C1A A:HEM202 2.9 16.1 0.5
C4A A:HEM202 2.9 17.4 0.5
C1A A:HEM202 3.0 16.1 0.5
C1D A:HEM202 3.0 16.3 0.5
C1B A:HEM202 3.0 16.2 0.5
C4C A:HEM202 3.0 16.4 0.5
C4A A:HEM202 3.1 16.1 0.5
C4B A:HEM202 3.1 16.0 0.5
C1B A:HEM202 3.1 16.5 0.5
C4B A:HEM202 3.1 16.7 0.5
C1C A:HEM202 3.1 16.1 0.5
C4C A:HEM202 3.1 16.6 0.5
C1C A:HEM202 3.2 16.9 0.5
CE B:MET52 3.3 18.6 1.0
CHA A:HEM202 3.3 15.4 0.5
CHA A:HEM202 3.3 15.4 0.5
CE A:MET52 3.3 16.5 1.0
CHB A:HEM202 3.4 17.8 0.5
CHD A:HEM202 3.4 18.0 0.5
CG A:MET52 3.5 13.4 1.0
CHB A:HEM202 3.5 17.2 0.5
CHD A:HEM202 3.5 17.5 0.5
CHC A:HEM202 3.5 16.6 0.5
CHC A:HEM202 3.5 16.7 0.5
CG B:MET52 3.6 13.4 1.0
C2A A:HEM202 4.1 18.4 0.5
C3A A:HEM202 4.1 18.2 0.5
C3D A:HEM202 4.1 18.4 0.5
C2D A:HEM202 4.1 18.2 0.5
CB A:MET52 4.2 13.4 1.0
C2A A:HEM202 4.2 16.0 0.5
C3D A:HEM202 4.2 16.1 0.5
C3A A:HEM202 4.2 16.3 0.5
C2D A:HEM202 4.2 16.3 0.5
C2B A:HEM202 4.2 17.1 0.5
C3C A:HEM202 4.3 17.2 0.5
CB B:MET52 4.3 13.6 1.0
C3B A:HEM202 4.3 17.3 0.5
C2C A:HEM202 4.3 17.2 0.5
C2B A:HEM202 4.3 18.4 0.5
C3B A:HEM202 4.4 18.1 0.5
C3C A:HEM202 4.4 18.5 0.5
C2C A:HEM202 4.4 18.1 0.5

Iron binding site 3 out of 4 in 6nlg

Go back to Iron Binding Sites List in 6nlg
Iron binding site 3 out of 4 in the 1.50 A Resolution Structure of Bfrb (C89S/K96C) From Pseudomonas Aeruginosa in Complex with A Small Molecule Fragment (Analog 1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of 1.50 A Resolution Structure of Bfrb (C89S/K96C) From Pseudomonas Aeruginosa in Complex with A Small Molecule Fragment (Analog 1) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe202

b:16.0
occ:0.50
 FE C:HEM202 0.0 16.0 0.5
NA C:HEM202 2.0 16.3 0.5
NC C:HEM202 2.0 14.1 0.5
NB C:HEM202 2.0 16.9 0.5
ND C:HEM202 2.0 16.0 0.5
SD C:MET52 2.2 15.3 1.0
C1A C:HEM202 3.0 17.2 0.5
C4A C:HEM202 3.0 17.1 0.5
C4C C:HEM202 3.0 17.7 0.5
C1C C:HEM202 3.0 17.0 0.5
C4D C:HEM202 3.0 17.3 0.5
C1B C:HEM202 3.1 15.2 0.5
C4B C:HEM202 3.1 15.2 0.5
C1D C:HEM202 3.1 17.5 0.5
CE C:MET52 3.3 17.0 1.0
CG C:MET52 3.4 14.6 1.0
CHA C:HEM202 3.4 16.8 0.5
CHB C:HEM202 3.4 17.0 0.5
CHD C:HEM202 3.4 18.3 0.5
CHC C:HEM202 3.4 16.0 0.5
CB C:MET52 4.1 14.5 1.0
C2A C:HEM202 4.2 17.8 0.5
C3A C:HEM202 4.2 18.0 0.5
C3C C:HEM202 4.2 16.3 0.5
C2C C:HEM202 4.2 16.8 0.5
C2D C:HEM202 4.3 16.6 0.5
C3D C:HEM202 4.3 17.8 0.5
C3B C:HEM202 4.3 15.6 0.5
C2B C:HEM202 4.3 15.2 0.5

Iron binding site 4 out of 4 in 6nlg

Go back to Iron Binding Sites List in 6nlg
Iron binding site 4 out of 4 in the 1.50 A Resolution Structure of Bfrb (C89S/K96C) From Pseudomonas Aeruginosa in Complex with A Small Molecule Fragment (Analog 1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of 1.50 A Resolution Structure of Bfrb (C89S/K96C) From Pseudomonas Aeruginosa in Complex with A Small Molecule Fragment (Analog 1) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe202

b:16.1
occ:0.50
 FE D:HEM202 0.0 16.1 0.5
NB D:HEM202 2.0 16.5 0.5
NA D:HEM202 2.0 17.2 0.5
NC D:HEM202 2.0 15.4 0.5
ND D:HEM202 2.1 16.7 0.5
SD D:MET52 2.3 15.8 1.0
C1B D:HEM202 3.0 15.4 0.5
C1C D:HEM202 3.1 15.3 0.5
C4A D:HEM202 3.1 15.9 0.5
C1A D:HEM202 3.1 17.5 0.5
C4B D:HEM202 3.1 15.0 0.5
C4D D:HEM202 3.1 17.4 0.5
C4C D:HEM202 3.1 16.6 0.5
C1D D:HEM202 3.1 15.8 0.5
CE D:MET52 3.2 17.9 1.0
CHB D:HEM202 3.4 15.5 0.5
CHA D:HEM202 3.4 16.8 0.5
CHC D:HEM202 3.4 15.7 0.5
CHD D:HEM202 3.4 17.1 0.5
CG D:MET52 3.5 14.1 1.0
C2B D:HEM202 4.3 16.6 0.5
C3A D:HEM202 4.3 17.4 0.5
C2A D:HEM202 4.3 17.2 0.5
C3B D:HEM202 4.3 16.8 0.5
C2C D:HEM202 4.3 16.5 0.5
CB D:MET52 4.3 13.6 1.0
C3C D:HEM202 4.3 14.7 0.5
C3D D:HEM202 4.3 17.5 0.5
C2D D:HEM202 4.3 16.1 0.5

Reference:

A.N.D.Punchi Hewage, H.Yao, B.Nammalwar, K.K.Gnanasekaran, S.Lovell, R.A.Bunce, K.Eshelman, S.M.Phaniraj, M.M.Lee, B.R.Peterson, K.P.Battaile, A.B.Reitz, M.Rivera. Small Molecule Inhibitors of the Bfrb-Bfd Interaction Decrease Pseudomonas Aeruginosa Fitness and Potentiate Fluoroquinolone Activity. J.Am.Chem.Soc. V. 141 8171 2019.
ISSN: ESSN 1520-5126
PubMed: 31038945
DOI: 10.1021/JACS.9B00394
Page generated: Wed Aug 7 03:29:05 2024

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy