Iron in PDB 4alf: Pseudomonas Fluorescens Phox in Complex with Phosphate

All present enzymatic activity of Pseudomonas Fluorescens Phox in Complex with Phosphate:
3.1.3.1;

The structure of Pseudomonas Fluorescens Phox in Complex with Phosphate, PDB code: 4alf was solved by S.C.Yong, P.Roversi, J.E.D.Lillington, O.B.Zeldin, E.F.Garman, S.M.Lea, B.C.Berks, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	16.14 / 1.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	69.099, 71.035, 228.501, 90.00, 90.00, 90.00
R / Rfree (%)	13.272 / 16.432

The structure of Pseudomonas Fluorescens Phox in Complex with Phosphate also contains other interesting chemical elements:

Calcium	(Ca)	6 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Iron atom in the Pseudomonas Fluorescens Phox in Complex with Phosphate (pdb code 4alf). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Pseudomonas Fluorescens Phox in Complex with Phosphate, PDB code: 4alf:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Pseudomonas Fluorescens Phox in Complex with Phosphate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Pseudomonas Fluorescens Phox in Complex with Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1593 b:6.2 occ:1.00 FE1 A:FEO1593 0.0 6.2 1.0 O A:FEO1593 2.0 6.2 1.0 OE2 A:GLU90 2.0 5.3 1.0 O2 A:PO41589 2.1 7.6 1.0 OE1 A:GLU194 2.1 6.3 1.0 O A:HOH2153 2.2 7.2 1.0 SG A:CYS179 2.5 7.7 1.0 HO1 A:EDO1596 2.8 8.5 0.7 CD A:GLU90 3.1 4.7 1.0 CD A:GLU194 3.1 5.5 1.0 P A:PO41589 3.2 6.9 1.0 HB2 A:CYS179 3.2 5.4 1.0 OE2 A:GLU194 3.5 4.8 1.0 OE1 A:GLU90 3.5 6.2 1.0 CB A:CYS179 3.5 5.3 1.0 O1 A:PO41589 3.5 7.4 1.0 FE2 A:FEO1593 3.6 5.2 1.0 CA A:CA1590 3.6 7.0 1.0 O1 A:EDO1596 3.7 10.3 0.7 O3 A:PO41589 3.7 6.2 1.0 HA A:CYS179 3.8 4.8 1.0 OD2 A:ASP69 3.9 7.1 1.0 O A:HOH2188 4.0 6.2 1.0 O A:HOH2152 4.1 7.4 1.0 HB3 A:GLU194 4.1 5.4 1.0 O A:HOH2189 4.2 8.0 1.0 H12 A:EDO1596 4.2 9.8 0.7 CA A:CYS179 4.3 4.6 1.0 HB3 A:CYS179 4.3 5.4 1.0 OE2 A:GLU273 4.3 5.5 1.0 CG A:GLU90 4.4 4.2 1.0 HG3 A:GLU90 4.4 4.4 1.0 HD21 A:ASN195 4.4 7.7 1.0 C1 A:EDO1596 4.4 10.7 0.7 OE1 A:GLU273 4.4 4.5 1.0 CG A:GLU194 4.4 5.4 1.0 O4 A:PO41589 4.4 8.9 1.0 H11 A:EDO1596 4.4 9.5 0.7 HD22 A:ASN195 4.4 7.5 1.0 HB2 A:GLU194 4.6 5.3 1.0 CD A:GLU273 4.6 4.8 1.0 CB A:GLU194 4.6 5.2 1.0 ND2 A:ASN195 4.7 8.4 1.0 OE2 A:GLU387 4.8 5.7 1.0 HG2 A:GLU90 4.8 4.5 1.0 HG2 A:GLU194 4.9 5.3 1.0 HG3 A:GLU194 4.9 5.3 1.0 CG A:ASP69 5.0 6.3 1.0

Iron binding site 2 out of 4 in the Pseudomonas Fluorescens Phox in Complex with Phosphate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Pseudomonas Fluorescens Phox in Complex with Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1593 b:5.2 occ:1.00 FE2 A:FEO1593 0.0 5.2 1.0 O A:FEO1593 1.9 6.2 1.0 OD2 A:ASP292 2.0 6.1 1.0 OE2 A:GLU387 2.1 5.7 1.0 OE1 A:GLU273 2.1 4.5 1.0 OE2 A:GLU194 2.2 4.8 1.0 O3 A:PO41589 2.2 6.2 1.0 HG2 A:GLU387 3.0 4.4 1.0 CG A:ASP292 3.1 5.5 1.0 CD A:GLU273 3.1 4.8 1.0 CD A:GLU387 3.1 5.1 1.0 CD A:GLU194 3.2 5.5 1.0 P A:PO41589 3.2 6.9 1.0 HB3 A:ASP292 3.3 5.1 1.0 OE2 A:GLU273 3.3 5.5 1.0 HB2 A:ASP292 3.4 5.4 1.0 HH21 A:ARG385 3.4 7.3 1.0 CB A:ASP292 3.5 5.1 1.0 O1 A:PO41589 3.5 7.4 1.0 CG A:GLU387 3.6 4.5 1.0 OE1 A:GLU194 3.6 6.3 1.0 FE1 A:FEO1593 3.6 6.2 1.0 CA A:CA1590 3.6 7.0 1.0 O2 A:PO41589 3.7 7.6 1.0 O A:HOH2354 3.8 14.9 1.0 CA A:CA1591 4.1 6.5 1.0 NH2 A:ARG385 4.1 8.7 1.0 HH22 A:ARG385 4.2 8.1 1.0 OD1 A:ASP292 4.2 7.7 1.0 OE1 A:GLU387 4.2 6.1 1.0 HG3 A:GLU387 4.2 4.4 1.0 HB2 A:GLU273 4.3 4.6 1.0 HD22 A:ASN195 4.3 7.5 1.0 SG A:CYS179 4.4 7.7 1.0 HB3 A:GLU387 4.4 4.4 1.0 HG3 A:GLU194 4.5 5.3 1.0 CG A:GLU194 4.5 5.4 1.0 CG A:GLU273 4.5 4.6 1.0 O4 A:PO41589 4.5 8.9 1.0 CB A:GLU387 4.6 4.3 1.0 HA A:GLU387 4.6 4.4 1.0 O A:HOH2153 4.7 7.2 1.0 OD2 A:ASP479 4.8 5.8 1.0 HG2 A:GLU194 4.9 5.3 1.0 CB A:GLU273 4.9 4.6 1.0 O A:HOH2553 4.9 9.4 1.0 HA A:GLU273 5.0 4.7 1.0 HG3 A:GLU273 5.0 4.7 1.0 HG2 A:GLU273 5.0 4.5 1.0 CA A:ASP292 5.0 5.4 1.0

Iron binding site 3 out of 4 in the Pseudomonas Fluorescens Phox in Complex with Phosphate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Pseudomonas Fluorescens Phox in Complex with Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1593 b:6.1 occ:1.00 FE1 B:FEO1593 0.0 6.1 1.0 O B:FEO1593 2.0 6.7 1.0 OE2 B:GLU90 2.0 5.3 1.0 OE1 B:GLU194 2.1 6.4 1.0 O2 B:PO41589 2.1 7.5 1.0 O B:HOH2143 2.2 7.2 1.0 SG B:CYS179 2.5 7.8 1.0 CD B:GLU90 3.0 5.1 1.0 CD B:GLU194 3.1 5.3 1.0 P B:PO41589 3.2 7.5 1.0 HB2 B:CYS179 3.2 5.4 1.0 OE1 B:GLU90 3.4 5.5 1.0 OE2 B:GLU194 3.5 5.6 1.0 CB B:CYS179 3.5 5.6 1.0 O1 B:PO41589 3.6 7.7 1.0 FE2 B:FEO1593 3.6 5.6 1.0 CA B:CA1590 3.6 6.4 1.0 O3 B:PO41589 3.7 7.4 1.0 HA B:CYS179 3.8 5.0 1.0 OD2 B:ASP69 3.9 8.0 1.0 HO2 B:EDO1597 4.0 12.3 0.7 O B:HOH2171 4.0 6.2 1.0 HD21 B:ASN195 4.0 7.5 1.0 O B:HOH2142 4.0 7.3 1.0 HB3 B:GLU194 4.1 5.2 1.0 O B:HOH2172 4.1 8.3 1.0 CA B:CYS179 4.2 5.1 1.0 O2 B:EDO1597 4.3 13.3 0.7 HB3 B:CYS179 4.3 5.6 1.0 OE2 B:GLU273 4.3 6.0 1.0 HG3 B:GLU90 4.3 4.6 1.0 CG B:GLU90 4.3 4.6 1.0 CG B:GLU194 4.4 5.6 1.0 OE1 B:GLU273 4.4 5.1 1.0 O4 B:PO41589 4.5 8.9 1.0 HB2 B:GLU194 4.5 4.9 1.0 CB B:GLU194 4.5 4.9 1.0 CD B:GLU273 4.5 5.1 1.0 ND2 B:ASN195 4.8 8.9 1.0 HD22 B:ASN195 4.8 8.1 1.0 OE2 B:GLU387 4.8 5.5 1.0 HG2 B:GLU90 4.8 4.7 1.0 HG3 B:GLU194 4.9 5.5 1.0 HG2 B:GLU194 4.9 5.5 1.0 CG B:ASP69 4.9 6.7 1.0

Iron binding site 4 out of 4 in the Pseudomonas Fluorescens Phox in Complex with Phosphate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Pseudomonas Fluorescens Phox in Complex with Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1593 b:5.6 occ:1.00 FE2 B:FEO1593 0.0 5.6 1.0 O B:FEO1593 2.0 6.7 1.0 OD2 B:ASP292 2.0 6.3 1.0 O3 B:PO41589 2.1 7.4 1.0 OE2 B:GLU194 2.1 5.6 1.0 OE2 B:GLU387 2.1 5.5 1.0 OE1 B:GLU273 2.2 5.1 1.0 HG2 B:GLU387 3.0 5.3 1.0 CG B:ASP292 3.1 6.0 1.0 CD B:GLU273 3.1 5.1 1.0 CD B:GLU387 3.1 5.7 1.0 P B:PO41589 3.2 7.5 1.0 CD B:GLU194 3.2 5.3 1.0 HB3 B:ASP292 3.3 6.3 1.0 OE2 B:GLU273 3.4 6.0 1.0 HB2 B:ASP292 3.4 6.5 1.0 CB B:ASP292 3.5 6.3 1.0 HH21 B:ARG385 3.5 8.0 1.0 O1 B:PO41589 3.5 7.7 1.0 CG B:GLU387 3.6 5.3 1.0 OE1 B:GLU194 3.6 6.4 1.0 FE1 B:FEO1593 3.6 6.1 1.0 CA B:CA1590 3.6 6.4 1.0 O2 B:PO41589 3.7 7.5 1.0 O B:HOH2323 3.8 16.0 1.0 CA B:CA1591 4.0 6.6 1.0 NH2 B:ARG385 4.2 9.1 1.0 OD1 B:ASP292 4.2 8.8 1.0 OE1 B:GLU387 4.2 6.0 1.0 HG3 B:GLU387 4.2 5.3 1.0 HH22 B:ARG385 4.3 8.5 1.0 HB2 B:GLU273 4.3 5.0 1.0 SG B:CYS179 4.4 7.8 1.0 HB3 B:GLU387 4.4 5.3 1.0 HG3 B:GLU194 4.4 5.5 1.0 CG B:GLU194 4.5 5.6 1.0 CG B:GLU273 4.5 5.0 1.0 O4 B:PO41589 4.5 8.9 1.0 CB B:GLU387 4.6 5.4 1.0 HA B:GLU387 4.6 5.4 1.0 O B:HOH2143 4.7 7.2 1.0 OD2 B:ASP479 4.8 6.2 1.0 HD22 B:ASN195 4.8 8.1 1.0 CB B:GLU273 4.9 5.1 1.0 HG2 B:GLU194 4.9 5.5 1.0 O B:HOH2514 4.9 9.8 1.0 HG2 B:GLU273 4.9 5.0 1.0 HA B:GLU273 4.9 4.6 1.0

S.C.Yong, P.Roversi, J.Lillington, F.Rodriguez, M.Krehenbrink, O.B.Zeldin, E.F.Garman, S.M.Lea, B.C.Berks. A Complex Iron-Calcium Cofactor Catalyzing Phosphotransfer Chemistry Science V. 345 1170 2014.
ISSN: ISSN 0036-8075
PubMed: 25190793
DOI: 10.1126/SCIENCE.1254237