Iron in PDB 8baw: X-Ray Structure of the Ceue Homologue From Geobacillus Stearothermophilus - 5-Licam Siderophore Analogue Complex.

The structure of X-Ray Structure of the Ceue Homologue From Geobacillus Stearothermophilus - 5-Licam Siderophore Analogue Complex., PDB code: 8baw was solved by E.V.Blagova, A.Miller, R.Booth, E.J.Dodson, A.K.Duhme-Klair, K.S.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.40 / 1.47
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	67.395, 34.432, 119.109, 90, 92.89, 90
R / Rfree (%)	18 / 23.3

The binding sites of Iron atom in the X-Ray Structure of the Ceue Homologue From Geobacillus Stearothermophilus - 5-Licam Siderophore Analogue Complex. (pdb code 8baw). 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 Structure of the Ceue Homologue From Geobacillus Stearothermophilus - 5-Licam Siderophore Analogue Complex., PDB code: 8baw:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the X-Ray Structure of the Ceue Homologue From Geobacillus Stearothermophilus - 5-Licam Siderophore Analogue Complex.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Structure of the Ceue Homologue From Geobacillus Stearothermophilus - 5-Licam Siderophore Analogue Complex. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:25.6 occ:1.00 HH A:TYR279 1.8 25.5 1.0 H23 A:5LC402 1.8 26.7 1.0 O24 A:5LC402 2.0 25.5 1.0 O25 A:5LC402 2.0 25.9 1.0 O26 A:5LC402 2.0 27.5 1.0 OH A:TYR279 2.0 24.8 1.0 O23 A:5LC402 2.0 26.4 1.0 NE2 A:HIS218 2.3 25.5 1.0 H26 A:5LC402 2.3 26.9 1.0 H24 A:5LC402 2.6 23.9 0.0 H25 A:5LC402 2.6 23.9 0.0 C2 A:5LC402 2.8 26.6 1.0 C19 A:5LC402 2.9 23.8 1.0 C3 A:5LC402 2.9 25.4 1.0 C18 A:5LC402 2.9 27.2 1.0 CZ A:TYR279 3.1 27.1 1.0 CE1 A:HIS218 3.2 33.2 1.0 CD2 A:HIS218 3.3 28.3 1.0 HE A:ARG240 3.3 26.2 1.0 HE1 A:HIS218 3.3 29.9 1.0 HH12 A:ARG195 3.4 23.2 0.0 HD2 A:HIS218 3.5 27.7 1.0 HE A:ARG109 3.5 22.1 1.0 HH22 A:ARG240 3.6 30.7 1.0 HE2 A:TYR279 3.6 25.6 1.0 CE2 A:TYR279 3.7 25.4 1.0 H8 A:5LC402 3.8 34.9 1.0 H14 A:5LC402 3.8 27.5 1.0 HE3 A:MET89 3.8 35.5 1.0 CE1 A:TYR279 4.0 26.6 1.0 HE1 A:TYR279 4.0 26.4 1.0 HH21 A:ARG109 4.1 23.7 1.0 NE A:ARG240 4.2 26.6 1.0 HE1 A:MET89 4.2 34.0 1.0 NH2 A:ARG240 4.2 32.1 1.0 C1 A:5LC402 4.2 29.2 1.0 NE A:ARG109 4.2 21.5 1.0 NH2 A:ARG109 4.2 23.6 1.0 C20 A:5LC402 4.2 22.9 1.0 C16 A:5LC402 4.3 25.1 1.0 C4 A:5LC402 4.3 29.6 1.0 NH1 A:ARG195 4.3 25.3 1.0 H121 A:5LC402 4.3 34.2 1.0 ND1 A:HIS218 4.3 30.5 1.0 HH22 A:ARG109 4.4 24.0 1.0 CG A:HIS218 4.4 29.7 1.0 CE A:MET89 4.4 33.5 1.0 H1 A:5LC402 4.6 29.4 1.0 N8 A:5LC402 4.6 38.1 1.0 N14 A:5LC402 4.6 26.7 1.0 H20 A:5LC402 4.6 23.6 1.0 CZ A:ARG109 4.6 24.3 1.0 HG2 A:ARG109 4.6 24.2 1.0 HE2 A:MET89 4.7 35.9 1.0 HH21 A:ARG240 4.7 32.1 1.0 CZ A:ARG240 4.7 29.1 1.0 HH11 A:ARG195 4.8 23.2 0.0 NH2 A:ARG195 4.9 25.7 1.0 HB2 A:PRO217 4.9 32.1 1.0 HH21 A:ARG195 4.9 25.5 1.0 HG21 A:VAL244 5.0 29.9 1.0 HH22 A:ARG195 5.0 25.2 1.0

Iron binding site 2 out of 2 in the X-Ray Structure of the Ceue Homologue From Geobacillus Stearothermophilus - 5-Licam Siderophore Analogue Complex.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Structure of the Ceue Homologue From Geobacillus Stearothermophilus - 5-Licam Siderophore Analogue Complex. within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:25.7 occ:1.00 H23 B:5LC402 1.8 28.2 1.0 O23 B:5LC402 2.0 29.1 1.0 O26 B:5LC402 2.0 27.0 1.0 O24 B:5LC402 2.0 24.5 1.0 OH B:TYR279 2.0 26.7 1.0 O25 B:5LC402 2.0 25.1 1.0 HH B:TYR279 2.2 26.8 1.0 NE2 B:HIS218 2.2 27.7 1.0 H26 B:5LC402 2.4 26.4 1.0 H24 B:5LC402 2.7 22.4 0.0 H25 B:5LC402 2.7 22.7 0.0 C19 B:5LC402 2.8 21.8 1.0 C2 B:5LC402 2.9 28.7 1.0 C18 B:5LC402 2.9 25.2 1.0 C3 B:5LC402 2.9 27.5 1.0 CZ B:TYR279 3.1 26.7 1.0 CE1 B:HIS218 3.2 33.0 1.0 HE1 B:HIS218 3.3 31.8 1.0 CD2 B:HIS218 3.3 29.6 1.0 HE B:ARG240 3.4 30.7 1.0 HE B:ARG109 3.4 22.6 1.0 HH12 B:ARG195 3.5 25.4 0.0 HD2 B:HIS218 3.5 29.7 1.0 HH22 B:ARG240 3.6 31.8 1.0 HE2 B:TYR279 3.6 25.4 1.0 HH22 B:ARG109 3.6 24.9 1.0 HE3 B:MET89 3.7 46.9 1.0 CE2 B:TYR279 3.8 25.1 1.0 H14 B:5LC402 3.8 28.4 1.0 H8 B:5LC402 3.8 33.6 1.0 CE1 B:TYR279 4.0 29.7 1.0 H121 B:5LC402 4.0 39.5 1.0 HE1 B:TYR279 4.1 28.3 1.0 NH2 B:ARG240 4.2 32.0 1.0 NH2 B:ARG109 4.2 25.2 1.0 C20 B:5LC402 4.2 24.3 1.0 NE B:ARG240 4.2 30.8 1.0 NE B:ARG109 4.2 23.6 1.0 C1 B:5LC402 4.2 31.4 1.0 C16 B:5LC402 4.2 25.8 1.0 C4 B:5LC402 4.3 30.6 1.0 ND1 B:HIS218 4.3 33.3 1.0 NH1 B:ARG195 4.3 27.3 1.0 HE1 B:MET89 4.4 40.8 1.0 CG B:HIS218 4.4 31.4 1.0 CE B:MET89 4.4 43.5 1.0 H20 B:5LC402 4.6 24.4 1.0 H1 B:5LC402 4.6 31.7 1.0 N14 B:5LC402 4.6 28.4 1.0 N8 B:5LC402 4.6 34.8 1.0 HG2 B:ARG109 4.6 22.7 1.0 HH21 B:ARG109 4.6 24.4 1.0 HH21 B:ARG240 4.6 32.1 1.0 CZ B:ARG109 4.6 23.4 1.0 CZ B:ARG240 4.7 32.5 1.0 HE2 B:MET89 4.7 45.6 1.0 HB2 B:PRO217 4.8 39.7 1.0 NH2 B:ARG195 4.9 29.9 1.0 HH21 B:ARG195 4.9 28.9 1.0 HH11 B:ARG195 4.9 25.4 0.0 HG21 B:VAL244 4.9 28.4 1.0 HH22 B:ARG195 5.0 29.3 1.0 C15 B:5LC402 5.0 26.2 1.0

E.V.Blagova, A.Miller, M.Bennett, R.Booth, E.J.Dodson, A.-K.Duhme-Klair, K.S.Wilson. Thermostable Homologues of the Periplasmic Siderophore-Binding Protein Ceue From and Acta Crystallogr.,Sect.D 2023.
ISSN: ESSN 1399-0047