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Iron in PDB 5his: Crystal Structure of Pqs Response Protein Pqse in Complex with 3- Methylthiophene-2-Carboxylic Acid

Protein crystallography data

The structure of Crystal Structure of Pqs Response Protein Pqse in Complex with 3- Methylthiophene-2-Carboxylic Acid, PDB code: 5his was solved by F.Witzgall, W.Blankenfeldt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.76 / 1.77
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 61.144, 61.144, 146.277, 90.00, 90.00, 120.00
R / Rfree (%) 16.2 / 20

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Pqs Response Protein Pqse in Complex with 3- Methylthiophene-2-Carboxylic Acid (pdb code 5his). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Pqs Response Protein Pqse in Complex with 3- Methylthiophene-2-Carboxylic Acid, PDB code: 5his:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5his

Go back to Iron Binding Sites List in 5his
Iron binding site 1 out of 2 in the Crystal Structure of Pqs Response Protein Pqse in Complex with 3- Methylthiophene-2-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Pqs Response Protein Pqse in Complex with 3- Methylthiophene-2-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:27.8
occ:1.00
O A:HOH520 1.9 22.8 1.0
NE2 A:HIS159 2.1 26.0 1.0
OD2 A:ASP178 2.2 21.8 1.0
NE2 A:HIS69 2.2 23.9 1.0
ND1 A:HIS71 2.6 26.3 1.0
O09 A:60P403 3.1 39.0 1.0
CE1 A:HIS159 3.1 25.1 1.0
CE1 A:HIS69 3.1 23.0 1.0
FE A:FE402 3.1 25.9 1.0
HB2 A:HIS71 3.1 32.9 1.0
CD2 A:HIS159 3.2 25.4 1.0
HE1 A:HIS69 3.2 27.6 1.0
CD2 A:HIS69 3.2 23.3 1.0
HE1 A:HIS159 3.2 30.2 1.0
CG A:ASP178 3.3 26.0 1.0
HB2 A:ASP178 3.3 27.4 1.0
HD2 A:HIS159 3.3 30.5 1.0
HD2 A:HIS69 3.4 27.9 1.0
CG A:HIS71 3.5 29.8 1.0
CE1 A:HIS71 3.5 33.7 1.0
HD2 A:HIS74 3.5 27.8 1.0
CB A:HIS71 3.6 27.4 1.0
HE1 A:HIS71 3.7 40.4 1.0
HB3 A:HIS71 3.7 32.9 1.0
CB A:ASP178 3.8 22.9 1.0
NE2 A:HIS74 3.8 23.5 1.0
CD2 A:HIS74 3.8 23.1 1.0
O08 A:60P403 3.9 26.3 1.0
C07 A:60P403 3.9 33.9 1.0
HB3 A:ASP178 4.0 27.4 1.0
ND1 A:HIS159 4.2 26.1 1.0
OD1 A:ASP73 4.2 27.1 1.0
ND1 A:HIS69 4.2 21.3 1.0
CG A:HIS159 4.3 24.9 1.0
CG A:HIS69 4.3 22.7 1.0
OD1 A:ASP178 4.4 26.0 1.0
OD2 A:ASP73 4.6 27.4 1.0
CD2 A:HIS71 4.6 31.9 1.0
NE2 A:HIS71 4.6 34.4 1.0
HD2 A:HIS163 4.7 30.1 1.0
HD2 A:PHE195 4.8 37.2 1.0
CE1 A:HIS74 4.8 24.7 1.0
CG A:HIS74 4.8 25.0 1.0
CG A:ASP73 4.8 28.9 1.0
H A:HIS71 4.9 32.6 1.0
HD1 A:HIS159 5.0 31.3 1.0
HD13 A:LEU193 5.0 30.3 1.0
HE2 A:PHE195 5.0 36.8 1.0

Iron binding site 2 out of 2 in 5his

Go back to Iron Binding Sites List in 5his
Iron binding site 2 out of 2 in the Crystal Structure of Pqs Response Protein Pqse in Complex with 3- Methylthiophene-2-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Pqs Response Protein Pqse in Complex with 3- Methylthiophene-2-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe402

b:25.9
occ:1.00
O08 A:60P403 2.0 26.3 1.0
O A:HOH520 2.0 22.8 1.0
OD2 A:ASP178 2.1 21.8 1.0
NE2 A:HIS74 2.1 23.5 1.0
OD2 A:ASP73 2.3 27.4 1.0
NE2 A:HIS221 2.4 23.8 1.0
CG A:ASP178 2.9 26.0 1.0
C07 A:60P403 3.0 33.9 1.0
CD2 A:HIS74 3.0 23.1 1.0
FE A:FE401 3.1 27.8 1.0
OD1 A:ASP178 3.1 26.0 1.0
HD2 A:HIS74 3.1 27.8 1.0
CE1 A:HIS74 3.2 24.7 1.0
O09 A:60P403 3.2 39.0 1.0
CG A:ASP73 3.2 28.9 1.0
CE1 A:HIS221 3.3 24.7 1.0
HE1 A:HIS221 3.3 29.7 1.0
CD2 A:HIS221 3.4 23.0 1.0
HE1 A:HIS74 3.5 29.6 1.0
OD1 A:ASP73 3.6 27.1 1.0
HD2 A:HIS221 3.6 27.6 1.0
HE1 A:HIS69 3.8 27.6 1.0
CG A:HIS74 4.2 25.0 1.0
H063 A:60P403 4.3 33.5 1.0
ND1 A:HIS74 4.3 23.7 1.0
C02 A:60P403 4.3 32.9 1.0
CB A:ASP178 4.3 22.9 1.0
HE1 A:PHE276 4.4 35.4 1.0
NE2 A:HIS69 4.4 23.9 1.0
CE1 A:HIS69 4.4 23.0 1.0
H062 A:60P403 4.4 33.5 1.0
ND1 A:HIS221 4.4 24.6 1.0
CG A:HIS221 4.5 23.3 1.0
HB2 A:ASP73 4.5 32.0 1.0
HB2 A:ASP178 4.6 27.4 1.0
CB A:ASP73 4.6 26.6 1.0
HB3 A:ASP178 4.6 27.4 1.0
C06 A:60P403 4.7 28.0 1.0
NE2 A:HIS159 4.8 26.0 1.0
HE1 A:HIS159 4.8 30.2 1.0
HD13 A:LEU193 4.8 30.3 1.0
HB2 A:HIS71 4.8 32.9 1.0
HA3 A:GLY220 4.8 29.1 1.0
HB3 A:HIS71 5.0 32.9 1.0

Reference:

M.Zender, F.Witzgall, S.L.Drees, E.Weidel, C.K.Maurer, S.Fetzner, W.Blankenfeldt, M.Empting, R.W.Hartmann. Dissecting the Multiple Roles of Pqse in Pseudomonas Aeruginosa Virulence By Discovery of Small Tool Compounds. Acs Chem.Biol. V. 11 1755 2016.
ISSN: ESSN 1554-8937
PubMed: 27082157
DOI: 10.1021/ACSCHEMBIO.6B00156
Page generated: Sun Dec 13 16:03:09 2020

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