Iron in PDB 3wae: X-Ray Structure of Fe(III)-Bicarbonates-Ttfbpa, A Ferric Ion-Binding Protein From Thermus Thermophilus HB8

The structure of X-Ray Structure of Fe(III)-Bicarbonates-Ttfbpa, A Ferric Ion-Binding Protein From Thermus Thermophilus HB8, PDB code: 3wae was solved by S.Wang, M.Ogata, S.Horita, J.Ohtsuka, K.Nagata, M.Tanokura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.98 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.170, 101.020, 134.610, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.3

The binding sites of Iron atom in the X-Ray Structure of Fe(III)-Bicarbonates-Ttfbpa, A Ferric Ion-Binding Protein From Thermus Thermophilus HB8 (pdb code 3wae). 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 Fe(III)-Bicarbonates-Ttfbpa, A Ferric Ion-Binding Protein From Thermus Thermophilus HB8, PDB code: 3wae:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the X-Ray Structure of Fe(III)-Bicarbonates-Ttfbpa, A Ferric Ion-Binding Protein From Thermus Thermophilus HB8


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 Fe(III)-Bicarbonates-Ttfbpa, A Ferric Ion-Binding Protein From Thermus Thermophilus HB8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:10.8 occ:0.70 OH A:TYR219 1.9 7.5 1.0 OH A:TYR162 2.0 11.7 1.0 OH A:TYR220 2.0 9.2 1.0 O3 A:BCT403 2.1 15.4 0.7 O3 A:BCT402 2.2 18.6 0.7 O A:HOH677 2.4 18.7 0.7 CZ A:TYR220 2.9 8.5 1.0 CZ A:TYR219 3.1 7.0 1.0 C A:BCT402 3.1 19.3 0.7 CZ A:TYR162 3.2 11.1 1.0 C A:BCT403 3.3 16.3 0.7 CE2 A:TYR220 3.3 8.3 1.0 O1 A:BCT402 3.4 21.6 0.7 CE1 A:TYR219 3.5 7.0 1.0 O1 A:BCT403 3.7 18.0 0.7 CE1 A:TYR162 3.8 11.0 1.0 CE1 A:TYR220 4.0 8.2 1.0 ND2 A:ASN217 4.1 7.4 1.0 O A:HOH570 4.2 21.5 1.0 CE2 A:TYR162 4.2 10.8 1.0 O2 A:BCT402 4.2 19.0 0.7 O A:HOH594 4.2 23.7 1.0 O A:HOH678 4.2 18.8 0.7 O2 A:BCT403 4.3 15.1 0.7 O A:HOH529 4.3 15.8 1.0 CE2 A:TYR219 4.3 7.0 1.0 NH1 A:ARG120 4.4 12.8 1.0 CD2 A:TYR220 4.6 8.1 1.0 O A:HOH514 4.6 10.6 1.0 CD1 A:TYR219 4.9 6.9 1.0

Iron binding site 2 out of 2 in the X-Ray Structure of Fe(III)-Bicarbonates-Ttfbpa, A Ferric Ion-Binding Protein From Thermus Thermophilus HB8


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 Fe(III)-Bicarbonates-Ttfbpa, A Ferric Ion-Binding Protein From Thermus Thermophilus HB8 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:17.1 occ:0.70 OH B:TYR162 1.9 11.2 1.0 OH B:TYR219 2.0 9.2 1.0 OH B:TYR220 2.1 9.7 1.0 O1 B:BCT403 2.1 19.6 0.7 O1 B:BCT402 2.1 20.0 0.7 O B:HOH681 2.5 15.5 0.7 CZ B:TYR220 2.9 9.0 1.0 CZ B:TYR219 3.1 8.4 1.0 C B:BCT402 3.1 19.3 0.7 C B:BCT403 3.1 20.2 0.7 CZ B:TYR162 3.2 11.3 1.0 CE2 B:TYR220 3.3 9.0 1.0 O3 B:BCT402 3.4 20.7 0.7 CE2 B:TYR219 3.5 8.2 1.0 O2 B:BCT403 3.7 22.0 0.7 O B:HOH590 3.8 19.0 1.0 CE1 B:TYR162 3.8 11.1 1.0 CE1 B:TYR220 4.0 8.8 1.0 O B:HOH576 4.1 24.6 1.0 O3 B:BCT403 4.1 18.4 0.7 ND2 B:ASN217 4.1 7.5 1.0 CE2 B:TYR162 4.2 10.8 1.0 O2 B:BCT402 4.2 19.6 0.7 CE1 B:TYR219 4.3 8.2 1.0 O B:HOH582 4.4 12.5 1.0 CD2 B:TYR220 4.6 8.7 1.0 NH2 B:ARG120 4.6 8.9 1.0 O B:HOH617 4.6 13.6 1.0 CD2 B:TYR219 4.9 7.7 1.0

S.Wang, M.Ogata, S.Horita, J.Ohtsuka, K.Nagata, M.Tanokura. A Novel Mode of Ferric Ion Coordination By the Periplasmic Ferric Ion-Binding Subunit Fbpa of An Abc-Type Iron Transporter From Thermus Thermophilus HB8. Acta Crystallogr.,Sect.D V. 70 196 2014.
ISSN: ISSN 0907-4449
PubMed: 24419392
DOI: 10.1107/S1399004713026333