Iron in PDB 3li2: Closed Conformation of Htsa Complexed with Staphyloferrin A

The structure of Closed Conformation of Htsa Complexed with Staphyloferrin A, PDB code: 3li2 was solved by J.C.Grigg, M.E.P.Murphy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.15 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.280, 148.600, 52.270, 90.00, 117.14, 90.00
R / Rfree (%)	16.5 / 21.6

The structure of Closed Conformation of Htsa Complexed with Staphyloferrin A also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Iron atom in the Closed Conformation of Htsa Complexed with Staphyloferrin A (pdb code 3li2). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Closed Conformation of Htsa Complexed with Staphyloferrin A, PDB code: 3li2:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Closed Conformation of Htsa Complexed with Staphyloferrin A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Closed Conformation of Htsa Complexed with Staphyloferrin A within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:21.6 occ:1.00 O29 A:SF8501 1.9 15.7 1.0 O22 A:SF8501 2.0 23.7 1.0 O32 A:SF8501 2.1 17.9 1.0 O30 A:SF8501 2.1 24.2 1.0 O19 A:SF8501 2.2 23.9 1.0 O18 A:SF8501 2.2 21.6 1.0 C14 A:SF8501 2.8 20.8 1.0 C28 A:SF8501 2.8 22.1 1.0 C20 A:SF8501 2.9 27.5 1.0 C16 A:SF8501 3.0 20.8 1.0 C3 A:SF8501 3.0 26.2 1.0 C1 A:SF8501 3.2 24.4 1.0 C15 A:SF8501 3.4 19.3 1.0 C2 A:SF8501 3.7 25.0 1.0 NH2 A:ARG104 4.0 16.0 1.0 O31 A:SF8501 4.0 23.4 1.0 O21 A:SF8501 4.1 29.5 1.0 N11 A:SF8501 4.1 25.4 1.0 O33 A:SF8501 4.2 21.8 1.0 C13 A:SF8501 4.2 21.4 1.0 OH A:TYR239 4.3 44.6 1.0 O17 A:SF8501 4.3 22.6 1.0 NH2 A:ARG126 4.3 19.1 1.0 CE2 A:TYR239 4.3 39.2 1.0 NE A:ARG304 4.4 26.0 1.0 C4 A:SF8501 4.4 27.2 1.0 C9 A:SF8501 4.4 28.4 1.0 NH1 A:ARG299 4.6 29.4 1.0 CE1 A:PHE146 4.6 20.1 1.0 C5 A:SF8501 4.7 28.8 1.0 C12 A:SF8501 4.7 24.4 1.0 CZ A:TYR239 4.8 40.3 1.0 CZ A:ARG104 4.9 16.4 1.0 C10 A:SF8501 4.9 28.2 1.0 CG A:ARG304 5.0 20.8 1.0

Iron binding site 2 out of 2 in the Closed Conformation of Htsa Complexed with Staphyloferrin A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Closed Conformation of Htsa Complexed with Staphyloferrin A within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:20.6 occ:1.00 O22 B:SF8501 1.9 27.6 1.0 O30 B:SF8501 2.1 14.9 1.0 O29 B:SF8501 2.1 18.5 1.0 O19 B:SF8501 2.1 21.9 1.0 O18 B:SF8501 2.1 21.8 1.0 O32 B:SF8501 2.2 19.1 1.0 C20 B:SF8501 2.7 27.8 1.0 C28 B:SF8501 2.8 19.4 1.0 C3 B:SF8501 2.8 25.8 1.0 C14 B:SF8501 2.9 19.5 1.0 C1 B:SF8501 3.0 27.2 1.0 C16 B:SF8501 3.2 22.5 1.0 C2 B:SF8501 3.4 25.1 1.0 C15 B:SF8501 3.6 19.7 1.0 NH2 B:ARG104 3.9 34.4 1.0 O21 B:SF8501 3.9 30.7 1.0 N11 B:SF8501 4.0 25.3 1.0 O31 B:SF8501 4.1 15.5 1.0 OH B:TYR239 4.1 33.5 1.0 CE2 B:TYR239 4.2 30.3 1.0 C13 B:SF8501 4.2 20.9 1.0 O17 B:SF8501 4.2 29.4 1.0 C4 B:SF8501 4.2 26.8 1.0 NH2 B:ARG299 4.2 33.2 1.0 NE B:ARG304 4.3 29.2 1.0 O33 B:SF8501 4.3 24.2 1.0 CE1 B:PHE146 4.3 26.0 1.0 NH2 B:ARG126 4.4 20.1 1.0 C5 B:SF8501 4.4 27.3 1.0 O23 B:SF8501 4.5 25.7 1.0 C12 B:SF8501 4.6 24.2 1.0 CZ B:TYR239 4.6 31.2 1.0 NH2 B:ARG304 4.7 34.5 1.0 C9 B:SF8501 4.8 26.5 1.0 CZ B:ARG104 4.9 31.1 1.0 CZ B:ARG304 4.9 33.6 1.0 CG B:ARG304 5.0 22.8 1.0

J.C.Grigg, J.D.Cooper, J.Cheung, D.E.Heinrichs, M.E.Murphy. The Staphylococcus Aureus Siderophore Receptor Htsa Undergoes Localized Conformational Changes to Enclose Staphyloferrin A in An Arginine-Rich Binding Pocket. J.Biol.Chem. V. 285 11162 2010.
ISSN: ISSN 0021-9258
PubMed: 20147287
DOI: 10.1074/JBC.M109.097865