Iron in PDB 3s1i: Crystal Structure of Oxygen-Bound Hell'S Gate Globin I

The structure of Crystal Structure of Oxygen-Bound Hell'S Gate Globin I, PDB code: 3s1i 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)	35.05 / 1.77
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	70.092, 126.181, 147.160, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 22.5

The binding sites of Iron atom in the Crystal Structure of Oxygen-Bound Hell'S Gate Globin I (pdb code 3s1i). 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 Oxygen-Bound Hell'S Gate Globin I, PDB code: 3s1i:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Crystal Structure of Oxygen-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 Oxygen-Bound Hell'S Gate Globin I within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe140 b:28.2 occ:1.00 FE A:HEM140 0.0 28.2 1.0 NA A:HEM140 2.0 25.9 1.0 NC A:HEM140 2.0 24.6 1.0 NB A:HEM140 2.0 25.4 1.0 ND A:HEM140 2.1 22.6 1.0 NE2 A:HIS82 2.1 24.0 1.0 O1 A:OXY141 2.1 27.1 0.8 O2 A:OXY141 2.9 34.9 0.8 C4A A:HEM140 3.0 27.0 1.0 C1A A:HEM140 3.0 24.5 1.0 C4C A:HEM140 3.0 23.1 1.0 C1B A:HEM140 3.0 28.7 1.0 C4D A:HEM140 3.0 25.4 1.0 CD2 A:HIS82 3.1 27.4 1.0 C1D A:HEM140 3.1 23.6 1.0 C4B A:HEM140 3.1 26.0 1.0 C1C A:HEM140 3.1 25.2 1.0 CE1 A:HIS82 3.1 25.3 1.0 CHB A:HEM140 3.4 24.3 1.0 CHD A:HEM140 3.4 24.9 1.0 CHA A:HEM140 3.4 24.9 1.0 CHC A:HEM140 3.5 28.2 1.0 ND1 A:HIS82 4.2 27.8 1.0 CG A:HIS82 4.2 24.7 1.0 C3A A:HEM140 4.2 29.5 1.0 C2A A:HEM140 4.2 27.6 1.0 NE2 A:GLN50 4.2 28.5 0.6 C3C A:HEM140 4.3 26.5 1.0 C2B A:HEM140 4.3 27.5 1.0 C3D A:HEM140 4.3 23.8 1.0 C3B A:HEM140 4.3 26.0 1.0 C2D A:HEM140 4.3 23.2 1.0 C2C A:HEM140 4.3 27.1 1.0

Iron binding site 2 out of 3 in the Crystal Structure of Oxygen-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 Oxygen-Bound Hell'S Gate Globin I within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe140 b:28.9 occ:1.00 FE B:HEM140 0.0 28.9 1.0 O1 B:OXY141 1.9 28.4 0.7 NA B:HEM140 2.0 27.3 1.0 NC B:HEM140 2.0 28.6 1.0 NB B:HEM140 2.0 28.1 1.0 ND B:HEM140 2.1 27.8 1.0 NE2 B:HIS82 2.1 26.9 1.0 O2 B:OXY141 2.9 34.0 0.7 CD2 B:HIS82 3.0 27.3 1.0 C4A B:HEM140 3.0 27.3 1.0 C1B B:HEM140 3.0 28.2 1.0 C1D B:HEM140 3.0 29.1 1.0 C1C B:HEM140 3.1 27.8 1.0 C1A B:HEM140 3.1 25.3 1.0 C4C B:HEM140 3.1 27.7 1.0 C4B B:HEM140 3.1 25.8 1.0 C4D B:HEM140 3.1 29.4 1.0 CE1 B:HIS82 3.1 29.3 1.0 CHB B:HEM140 3.4 25.6 1.0 CHD B:HEM140 3.4 27.4 1.0 CHC B:HEM140 3.4 27.8 1.0 CHA B:HEM140 3.5 30.6 1.0 CG B:HIS82 4.2 30.5 1.0 ND1 B:HIS82 4.2 29.7 1.0 C3A B:HEM140 4.2 27.2 1.0 NE2 B:GLN50 4.3 28.5 0.6 C2A B:HEM140 4.3 29.8 1.0 C2C B:HEM140 4.3 25.6 1.0 C2D B:HEM140 4.3 26.1 1.0 C3C B:HEM140 4.3 25.0 1.0 C2B B:HEM140 4.3 24.6 1.0 C3B B:HEM140 4.3 25.8 1.0 C3D B:HEM140 4.3 28.2 1.0

Iron binding site 3 out of 3 in the Crystal Structure of Oxygen-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 Oxygen-Bound Hell'S Gate Globin I within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe140 b:30.1 occ:1.00 FE C:HEM140 0.0 30.1 1.0 NB C:HEM140 2.0 28.6 1.0 NA C:HEM140 2.0 29.1 1.0 NE2 C:HIS82 2.0 28.4 1.0 NC C:HEM140 2.1 31.8 1.0 ND C:HEM140 2.1 30.0 1.0 O1 C:OXY141 2.1 32.1 0.8 CD2 C:HIS82 3.0 30.6 1.0 C1B C:HEM140 3.0 30.8 1.0 C4A C:HEM140 3.0 31.6 1.0 CE1 C:HIS82 3.0 29.1 1.0 C4C C:HEM140 3.1 28.9 1.0 C1D C:HEM140 3.1 31.8 1.0 C4D C:HEM140 3.1 29.4 1.0 C4B C:HEM140 3.1 29.6 1.0 C1A C:HEM140 3.1 27.9 1.0 C1C C:HEM140 3.1 27.8 1.0 O2 C:OXY141 3.2 40.8 0.8 CHB C:HEM140 3.4 29.1 1.0 CHD C:HEM140 3.4 30.9 1.0 CHA C:HEM140 3.4 32.4 1.0 CHC C:HEM140 3.5 28.6 1.0 ND1 C:HIS82 4.1 32.7 1.0 CG C:HIS82 4.2 30.6 1.0 C2B C:HEM140 4.2 32.8 1.0 C3B C:HEM140 4.3 30.2 1.0 C3A C:HEM140 4.3 32.1 1.0 NE2 C:GLN50 4.3 31.9 0.6 C3C C:HEM140 4.3 29.8 1.0 C2A C:HEM140 4.3 34.6 1.0 C2D C:HEM140 4.3 27.3 1.0 C3D C:HEM140 4.3 30.0 1.0 C2C C:HEM140 4.3 28.2 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