Iron in PDB 2aur: F97V (No Ligand Bound)

The structure of F97V (No Ligand Bound), PDB code: 2aur was solved by J.E.Knapp, M.A.Bonham, Q.H.Gibson, J.C.Nichols, W.E.Royer Jr., with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.70 / 2.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.950, 44.380, 143.790, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 24.1

The binding sites of Iron atom in the F97V (No Ligand Bound) (pdb code 2aur). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the F97V (No Ligand Bound), PDB code: 2aur:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the F97V (No Ligand Bound)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of F97V (No Ligand Bound) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe147 b:20.9 occ:1.00 FE A:HEM147 0.0 20.9 1.0 NC A:HEM147 2.0 20.9 1.0 NB A:HEM147 2.0 20.9 1.0 NA A:HEM147 2.0 20.9 1.0 ND A:HEM147 2.0 20.9 1.0 NE2 A:HIS101 2.0 17.2 1.0 CE1 A:HIS101 3.0 17.2 1.0 C1B A:HEM147 3.0 20.9 1.0 C4C A:HEM147 3.0 20.9 1.0 C1C A:HEM147 3.0 20.9 1.0 C1D A:HEM147 3.0 20.9 1.0 C4B A:HEM147 3.1 20.9 1.0 C4A A:HEM147 3.1 20.9 1.0 C4D A:HEM147 3.1 20.9 1.0 CD2 A:HIS101 3.1 17.2 1.0 C1A A:HEM147 3.1 20.9 1.0 CHD A:HEM147 3.4 20.9 1.0 CHB A:HEM147 3.4 20.9 1.0 CHC A:HEM147 3.4 20.9 1.0 CHA A:HEM147 3.5 20.9 1.0 O A:HOH156 3.7 28.7 1.0 ND1 A:HIS101 4.2 17.2 1.0 CG A:HIS101 4.2 17.2 1.0 C2B A:HEM147 4.3 20.9 1.0 C2C A:HEM147 4.3 20.9 1.0 C3A A:HEM147 4.3 20.9 1.0 C2D A:HEM147 4.3 20.9 1.0 C3B A:HEM147 4.3 20.9 1.0 C3C A:HEM147 4.3 20.9 1.0 C3D A:HEM147 4.3 20.9 1.0 C2A A:HEM147 4.3 20.9 1.0 CE1 A:HIS69 4.6 18.7 1.0 CE1 A:PHE111 4.9 18.2 1.0 NH1 A:ARG104 4.9 26.2 1.0

Iron binding site 2 out of 2 in the F97V (No Ligand Bound)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of F97V (No Ligand Bound) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:18.4 occ:1.00 FE B:HEM147 0.0 18.4 1.0 ND B:HEM147 2.0 18.4 1.0 NC B:HEM147 2.0 18.4 1.0 NB B:HEM147 2.0 18.4 1.0 NA B:HEM147 2.0 18.4 1.0 NE2 B:HIS101 2.0 18.6 1.0 CE1 B:HIS101 3.0 18.6 1.0 C1D B:HEM147 3.0 18.4 1.0 C1B B:HEM147 3.0 18.4 1.0 C4C B:HEM147 3.1 18.4 1.0 C4A B:HEM147 3.1 18.4 1.0 C1C B:HEM147 3.1 18.4 1.0 C4D B:HEM147 3.1 18.4 1.0 CD2 B:HIS101 3.1 18.6 1.0 C4B B:HEM147 3.1 18.4 1.0 C1A B:HEM147 3.1 18.4 1.0 CHD B:HEM147 3.4 18.4 1.0 CHB B:HEM147 3.4 18.4 1.0 CHC B:HEM147 3.5 18.4 1.0 CHA B:HEM147 3.5 18.4 1.0 O B:HOH164 3.8 30.2 1.0 ND1 B:HIS101 4.1 18.6 1.0 CG B:HIS101 4.2 18.6 1.0 C2D B:HEM147 4.3 18.4 1.0 C3A B:HEM147 4.3 18.4 1.0 C3D B:HEM147 4.3 18.4 1.0 C2B B:HEM147 4.3 18.4 1.0 C2C B:HEM147 4.3 18.4 1.0 C2A B:HEM147 4.3 18.4 1.0 C3B B:HEM147 4.3 18.4 1.0 C3C B:HEM147 4.3 18.4 1.0 CE1 B:HIS69 4.6 11.7 1.0 CE1 B:PHE111 4.9 19.0 1.0

J.E.Knapp, M.A.Bonham, Q.H.Gibson, J.C.Nichols, W.E.Royer Jr.. Residue F4 Plays A Key Role in Modulating Oxygen Affinity and Cooperativity in Scapharca Dimeric Hemoglobin Biochemistry V. 44 14419 2005.
ISSN: ISSN 0006-2960
PubMed: 16262242
DOI: 10.1021/BI051052+