Iron in PDB 4n6w: X-Ray Crystal Structure of Citrate-Bound Phnz

The structure of X-Ray Crystal Structure of Citrate-Bound Phnz, PDB code: 4n6w was solved by B.Worsdorfer, M.Lingaraju, N.H.Yennawar, A.K.Boal, C.Krebs, J.M.Bollingerjr, M.E.Pandelia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.95 / 1.85
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.871, 68.871, 98.842, 90.00, 90.00, 120.00
R / Rfree (%)	18.8 / 21.2

The binding sites of Iron atom in the X-Ray Crystal Structure of Citrate-Bound Phnz (pdb code 4n6w). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the X-Ray Crystal Structure of Citrate-Bound Phnz, PDB code: 4n6w:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the X-Ray Crystal Structure of Citrate-Bound Phnz


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Crystal Structure of Citrate-Bound Phnz within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:21.5 occ:0.90 O A:HOH444 2.1 24.3 1.0 OB2 A:FLC203 2.1 23.6 1.0 OD1 A:ASP59 2.1 22.4 1.0 OHB A:FLC203 2.1 25.3 1.0 NE2 A:HIS104 2.2 19.3 1.0 NE2 A:HIS80 2.2 23.5 1.0 CBC A:FLC203 2.9 26.6 1.0 CB A:FLC203 3.0 27.4 1.0 CG A:ASP59 3.1 24.8 1.0 CE1 A:HIS80 3.1 25.4 1.0 CE1 A:HIS104 3.2 20.5 1.0 CD2 A:HIS104 3.2 20.3 1.0 CD2 A:HIS80 3.3 24.3 1.0 OD2 A:ASP59 3.4 24.4 1.0 FE A:FE202 3.7 22.3 0.9 OG1 A:FLC203 3.8 26.0 1.0 CGC A:FLC203 3.8 29.0 1.0 CG A:FLC203 4.0 26.5 1.0 NE2 A:HIS62 4.0 27.1 1.0 CD2 A:HIS58 4.0 20.5 1.0 OB1 A:FLC203 4.0 27.0 1.0 CA A:FLC203 4.2 26.9 1.0 ND1 A:HIS80 4.3 25.0 1.0 CAC A:FLC203 4.3 31.7 1.0 OD2 A:ASP161 4.3 28.2 1.0 ND1 A:HIS104 4.3 21.8 1.0 CG A:HIS80 4.4 24.6 1.0 CG A:HIS104 4.4 22.2 1.0 OG2 A:FLC203 4.4 27.6 1.0 OA1 A:FLC203 4.4 28.1 1.0 NE2 A:HIS58 4.4 23.2 1.0 CB A:ASP59 4.5 20.8 1.0 CD2 A:HIS62 4.6 27.1 1.0 NH1 A:ARG158 4.6 25.0 1.0 O A:HIS58 4.8 22.1 1.0 CA A:ASP59 4.8 23.2 1.0 OA2 A:FLC203 4.9 31.4 1.0 CE1 A:HIS62 4.9 29.5 1.0 O A:HOH308 5.0 30.1 1.0

Iron binding site 2 out of 2 in the X-Ray Crystal Structure of Citrate-Bound Phnz


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Crystal Structure of Citrate-Bound Phnz within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe202 b:22.3 occ:0.91 O A:HOH444 2.0 24.3 1.0 OD2 A:ASP59 2.1 24.4 1.0 NE2 A:HIS34 2.2 24.3 1.0 NE2 A:HIS58 2.2 23.2 1.0 OG1 A:FLC203 2.2 26.0 1.0 OD1 A:ASP161 2.2 26.5 1.0 CG A:ASP59 3.0 24.8 1.0 CG A:ASP161 3.0 27.6 1.0 CD2 A:HIS58 3.1 20.5 1.0 CGC A:FLC203 3.1 29.0 1.0 CE1 A:HIS34 3.1 25.6 1.0 CD2 A:HIS34 3.2 23.0 1.0 CE1 A:HIS58 3.2 23.8 1.0 OD2 A:ASP161 3.3 28.2 1.0 OG2 A:FLC203 3.4 27.6 1.0 OD1 A:ASP59 3.4 22.4 1.0 FE A:FE201 3.7 21.5 0.9 O A:HOH311 4.1 29.2 0.9 O A:HOH308 4.2 30.1 1.0 OHB A:FLC203 4.2 25.3 1.0 CB A:ASP59 4.2 20.8 1.0 ND1 A:HIS34 4.3 25.2 1.0 CG A:HIS58 4.3 21.6 1.0 ND1 A:HIS58 4.3 22.4 1.0 CG A:HIS34 4.3 24.6 1.0 CG A:FLC203 4.3 26.5 1.0 CB A:ASP161 4.4 25.7 1.0 OB2 A:FLC203 4.6 23.6 1.0 CB A:FLC203 4.7 27.4 1.0 NE2 A:HIS104 4.8 19.3 1.0 CBC A:FLC203 4.8 26.6 1.0 CA A:ASP161 4.9 23.0 1.0 O A:ASP161 5.0 28.6 1.0 CE2 A:TYR24 5.0 34.1 1.0 CD2 A:HIS104 5.0 20.3 1.0

B.Worsdorfer, M.Lingaraju, N.H.Yennawar, A.K.Boal, C.Krebs, J.M.Bollinger, M.E.Pandelia. Organophosphonate-Degrading Phnz Reveals An Emerging Family of Hd Domain Mixed-Valent Diiron Oxygenases. Proc.Natl.Acad.Sci.Usa V. 110 18874 2013.
ISSN: ISSN 0027-8424
PubMed: 24198335
DOI: 10.1073/PNAS.1315927110