Iron in PDB 3s1j: Crystal Structure of Acetate-Bound Hell'S Gate Globin I

The structure of Crystal Structure of Acetate-Bound Hell'S Gate Globin I, PDB code: 3s1j was solved by A.H.Teh, J.A.Saito, A.Baharuddin, J.R.Tuckerman, J.S.Newhouse, M.Kanbe, E.I.Newhouse, R.A.Rahim, F.Favier, C.Didierjean, E.H.S.Sousa, M.B.Stott, P.F.Dunfield, G.Gonzalez, M.A.Gilles-Gonzalez, N.Najimudin, M.Alam, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.48 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	70.034, 126.225, 148.395, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 23.6

The binding sites of Iron atom in the Crystal Structure of Acetate-Bound Hell'S Gate Globin I (pdb code 3s1j). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Crystal Structure of Acetate-Bound Hell'S Gate Globin I, PDB code: 3s1j:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Crystal Structure of Acetate-Bound Hell'S Gate Globin I


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Acetate-Bound Hell'S Gate Globin I within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe140 b:28.1 occ:1.00 FE A:HEM140 0.0 28.1 1.0 NC A:HEM140 2.0 22.6 1.0 NA A:HEM140 2.0 26.4 1.0 O A:ACT141 2.0 26.0 1.0 ND A:HEM140 2.1 20.9 1.0 NB A:HEM140 2.1 26.1 1.0 NE2 A:HIS82 2.1 23.8 1.0 C4C A:HEM140 3.0 22.6 1.0 C1D A:HEM140 3.0 20.5 1.0 C4A A:HEM140 3.0 24.8 1.0 CD2 A:HIS82 3.1 28.4 1.0 C A:ACT141 3.1 27.1 1.0 CE1 A:HIS82 3.1 24.8 1.0 C1A A:HEM140 3.1 27.3 1.0 C4D A:HEM140 3.1 22.2 1.0 C1B A:HEM140 3.1 26.3 1.0 C1C A:HEM140 3.1 24.2 1.0 C4B A:HEM140 3.1 23.8 1.0 CHD A:HEM140 3.3 21.1 1.0 CHB A:HEM140 3.4 24.8 1.0 CHA A:HEM140 3.4 24.0 1.0 CHC A:HEM140 3.5 24.0 1.0 CH3 A:ACT141 3.5 29.1 1.0 OXT A:ACT141 4.1 34.6 1.0 ND1 A:HIS82 4.2 26.6 1.0 CG A:HIS82 4.2 25.5 1.0 C3C A:HEM140 4.2 28.0 1.0 C3A A:HEM140 4.2 29.1 1.0 C2C A:HEM140 4.3 26.8 1.0 C2A A:HEM140 4.3 30.2 1.0 C2D A:HEM140 4.3 21.2 1.0 NE2 A:GLN50 4.3 29.0 0.8 C3D A:HEM140 4.3 21.3 1.0 C2B A:HEM140 4.3 26.2 1.0 C3B A:HEM140 4.3 21.6 1.0

Iron binding site 2 out of 3 in the Crystal Structure of Acetate-Bound Hell'S Gate Globin I


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Acetate-Bound Hell'S Gate Globin I within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe140 b:28.5 occ:1.00 FE B:HEM140 0.0 28.5 1.0 O B:ACT141 1.9 31.0 1.0 NA B:HEM140 2.0 25.2 1.0 NC B:HEM140 2.0 23.2 1.0 NB B:HEM140 2.1 26.8 1.0 NE2 B:HIS82 2.1 25.6 1.0 ND B:HEM140 2.1 25.3 1.0 CD2 B:HIS82 3.0 24.2 1.0 C B:ACT141 3.0 27.4 1.0 C4A B:HEM140 3.0 27.3 1.0 C1C B:HEM140 3.0 25.4 1.0 C1A B:HEM140 3.0 27.0 1.0 C1B B:HEM140 3.1 29.8 1.0 CE1 B:HIS82 3.1 30.2 1.0 C4C B:HEM140 3.1 22.5 1.0 C4D B:HEM140 3.1 28.5 1.0 C4B B:HEM140 3.1 25.2 1.0 C1D B:HEM140 3.1 25.5 1.0 CHB B:HEM140 3.4 27.1 1.0 CHA B:HEM140 3.4 29.1 1.0 CHC B:HEM140 3.4 25.2 1.0 CHD B:HEM140 3.4 24.2 1.0 CH3 B:ACT141 3.6 29.8 1.0 OXT B:ACT141 4.1 37.6 1.0 ND1 B:HIS82 4.1 29.4 1.0 CG B:HIS82 4.2 27.0 1.0 C3A B:HEM140 4.2 30.3 1.0 C2C B:HEM140 4.2 23.5 1.0 C2A B:HEM140 4.3 31.0 1.0 NE2 B:GLN50 4.3 27.3 0.7 C3C B:HEM140 4.3 23.9 1.0 C2B B:HEM140 4.3 25.7 1.0 C3B B:HEM140 4.3 24.7 1.0 C3D B:HEM140 4.3 29.1 1.0 C2D B:HEM140 4.3 22.0 1.0

Iron binding site 3 out of 3 in the Crystal Structure of Acetate-Bound Hell'S Gate Globin I


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Acetate-Bound Hell'S Gate Globin I within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe140 b:27.9 occ:1.00 FE C:HEM140 0.0 27.9 1.0 NB C:HEM140 2.0 26.0 1.0 NE2 C:HIS82 2.1 26.8 1.0 NA C:HEM140 2.1 27.4 1.0 NC C:HEM140 2.1 26.9 1.0 ND C:HEM140 2.1 29.5 1.0 O C:ACT141 2.1 29.2 1.0 CE1 C:HIS82 3.0 31.3 1.0 C1B C:HEM140 3.0 28.1 1.0 C1D C:HEM140 3.0 29.5 1.0 C4A C:HEM140 3.1 27.4 1.0 CD2 C:HIS82 3.1 26.6 1.0 C4C C:HEM140 3.1 23.9 1.0 C4B C:HEM140 3.1 26.1 1.0 C4D C:HEM140 3.1 26.5 1.0 C1A C:HEM140 3.1 27.4 1.0 C C:ACT141 3.1 26.6 1.0 C1C C:HEM140 3.1 23.9 1.0 CHB C:HEM140 3.4 26.0 1.0 CHD C:HEM140 3.4 28.5 1.0 CHA C:HEM140 3.5 30.0 1.0 CHC C:HEM140 3.5 23.5 1.0 CH3 C:ACT141 3.6 28.7 1.0 NE2 C:GLN50 4.1 25.1 0.8 ND1 C:HIS82 4.1 32.2 1.0 OXT C:ACT141 4.1 32.7 1.0 CG C:HIS82 4.2 30.0 1.0 C2B C:HEM140 4.3 29.5 1.0 C3A C:HEM140 4.3 32.0 1.0 C3B C:HEM140 4.3 23.5 1.0 C2D C:HEM140 4.3 27.7 1.0 C3C C:HEM140 4.3 25.7 1.0 C2A C:HEM140 4.3 31.5 1.0 C2C C:HEM140 4.3 24.8 1.0 C3D C:HEM140 4.3 27.8 1.0

A.H.Teh, J.A.Saito, A.Baharuddin, J.R.Tuckerman, J.S.Newhouse, M.Kanbe, E.I.Newhouse, R.A.Rahim, F.Favier, C.Didierjean, E.H.S.Sousa, M.B.Stott, P.F.Dunfield, G.Gonzalez, M.A.Gilles-Gonzalez, N.Najimudin, M.Alam. Hell'S Gate Globin I: An Acid and Thermostable Bacterial Hemoglobin Resembling Mammalian Neuroglobin Febs Lett. V. 585 3250 2011.
ISSN: ISSN 0014-5793
PubMed: 21925500
DOI: 10.1016/J.FEBSLET.2011.09.002