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

Protein crystallography data

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

Iron Binding Sites:

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 3s1j

Go back to Iron Binding Sites List in 3s1j
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 3s1j

Go back to Iron Binding Sites List in 3s1j
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 3s1j

Go back to Iron Binding Sites List in 3s1j
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

Reference:

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
Page generated: Sun Aug 4 19:46:46 2024

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