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Iron in PDB 3ej8: Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole

Enzymatic activity of Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole

All present enzymatic activity of Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole:
1.14.13.39;

Protein crystallography data

The structure of Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole, PDB code: 3ej8 was solved by E.D.Garcin, A.S.Arvai, R.J.Rosenfeld, M.D.Kroeger, B.R.Crane, G.Andersson, G.Andrews, P.J.Hamley, P.R.Mallinder, D.J.Nicholls, S.A.St-Gallay, A.C.Tinker, N.P.Gensmantel, A.Mete, D.R.Cheshire, S.Connolly, D.J.Stuehr, A.Aberg, A.V.Wallace, J.A.Tainer, E.D.Getzoff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.85 / 2.55
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 89.883, 150.710, 191.047, 90.00, 90.00, 90.00
R / Rfree (%) 23.2 / 27.1

Other elements in 3ej8:

The structure of Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole (pdb code 3ej8). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole, PDB code: 3ej8:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 3ej8

Go back to Iron Binding Sites List in 3ej8
Iron binding site 1 out of 4 in the Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1901

b:61.6
occ:1.00
FE A:HEC1901 0.0 61.6 1.0
NA A:HEC1901 2.0 59.5 1.0
NB A:HEC1901 2.0 63.1 1.0
NC A:HEC1901 2.0 66.0 1.0
ND A:HEC1901 2.1 58.8 1.0
SG A:CYS200 2.5 64.9 1.0
C1A A:HEC1901 3.0 61.8 1.0
C4B A:HEC1901 3.0 62.3 1.0
C4A A:HEC1901 3.0 63.1 1.0
C1B A:HEC1901 3.0 59.0 1.0
C1C A:HEC1901 3.0 66.5 1.0
C4D A:HEC1901 3.1 58.6 1.0
C4C A:HEC1901 3.1 68.5 1.0
C1D A:HEC1901 3.2 53.4 1.0
CHA A:HEC1901 3.4 59.8 1.0
CHB A:HEC1901 3.4 64.1 1.0
CHC A:HEC1901 3.4 59.9 1.0
CHD A:HEC1901 3.5 63.9 1.0
CB A:CYS200 3.6 65.5 1.0
C2 A:IMD1904 3.9 92.7 1.0
C2A A:HEC1901 4.2 62.7 1.0
N3 A:IMD1904 4.2 87.7 1.0
C2B A:HEC1901 4.3 60.0 1.0
C3B A:HEC1901 4.3 61.8 1.0
C3A A:HEC1901 4.3 65.4 1.0
C2C A:HEC1901 4.3 68.9 1.0
C3C A:HEC1901 4.3 65.8 1.0
C3D A:HEC1901 4.4 52.5 1.0
N1 A:IMD1904 4.4 96.7 1.0
C2D A:HEC1901 4.4 56.7 1.0
CA A:CYS200 4.4 58.8 1.0
NE1 A:TRP194 4.6 66.0 1.0
C4 A:IMD1904 4.9 87.1 1.0
C5 A:IMD1904 5.0 97.2 1.0

Iron binding site 2 out of 4 in 3ej8

Go back to Iron Binding Sites List in 3ej8
Iron binding site 2 out of 4 in the Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe2901

b:65.8
occ:1.00
FE B:HEC2901 0.0 65.8 1.0
NB B:HEC2901 2.0 64.1 1.0
NA B:HEC2901 2.0 64.4 1.0
NC B:HEC2901 2.0 64.8 1.0
ND B:HEC2901 2.0 64.0 1.0
SG B:CYS200 2.5 70.0 1.0
C1A B:HEC2901 3.0 70.2 1.0
C4D B:HEC2901 3.0 66.1 1.0
C4B B:HEC2901 3.0 65.6 1.0
C1B B:HEC2901 3.0 60.7 1.0
C1C B:HEC2901 3.0 66.1 1.0
C4A B:HEC2901 3.1 63.4 1.0
C4C B:HEC2901 3.1 70.0 1.0
C1D B:HEC2901 3.1 64.8 1.0
CHA B:HEC2901 3.3 65.6 1.0
CHC B:HEC2901 3.4 62.5 1.0
CHB B:HEC2901 3.4 60.7 1.0
CHD B:HEC2901 3.5 68.1 1.0
CB B:CYS200 3.5 60.5 1.0
C5 B:IMD2904 4.0 69.9 1.0
C4 B:IMD2904 4.1 72.5 1.0
N1 B:IMD2904 4.2 67.8 1.0
C3B B:HEC2901 4.2 66.7 1.0
C2B B:HEC2901 4.3 66.1 1.0
C2A B:HEC2901 4.3 71.6 1.0
CA B:CYS200 4.3 62.0 1.0
C3D B:HEC2901 4.3 62.4 1.0
C3A B:HEC2901 4.3 68.0 1.0
C2C B:HEC2901 4.3 67.1 1.0
C3C B:HEC2901 4.3 64.6 1.0
C2D B:HEC2901 4.3 62.2 1.0
N3 B:IMD2904 4.4 81.3 1.0
C2 B:IMD2904 4.5 77.1 1.0
NE1 B:TRP194 4.6 60.0 1.0

Iron binding site 3 out of 4 in 3ej8

Go back to Iron Binding Sites List in 3ej8
Iron binding site 3 out of 4 in the Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe3901

b:64.2
occ:1.00
FE C:HEC3901 0.0 64.2 1.0
NC C:HEC3901 1.9 61.4 1.0
NB C:HEC3901 2.0 65.6 1.0
ND C:HEC3901 2.0 61.4 1.0
NA C:HEC3901 2.0 60.9 1.0
SG C:CYS200 2.5 58.0 1.0
C1C C:HEC3901 3.0 61.1 1.0
C4B C:HEC3901 3.0 63.2 1.0
C4C C:HEC3901 3.0 63.7 1.0
C1A C:HEC3901 3.0 62.6 1.0
C4D C:HEC3901 3.0 60.3 1.0
C1D C:HEC3901 3.1 66.8 1.0
C1B C:HEC3901 3.1 66.0 1.0
C4A C:HEC3901 3.1 63.7 1.0
CHA C:HEC3901 3.4 62.2 1.0
CHC C:HEC3901 3.4 55.9 1.0
CHD C:HEC3901 3.5 68.7 1.0
CHB C:HEC3901 3.5 65.2 1.0
C2 C:IMD3904 3.6 75.9 1.0
CB C:CYS200 3.8 55.6 1.0
N3 C:IMD3904 3.9 81.5 1.0
N1 C:IMD3904 4.2 69.9 1.0
C2C C:HEC3901 4.2 61.6 1.0
C3C C:HEC3901 4.2 63.3 1.0
C3B C:HEC3901 4.3 66.4 1.0
C3D C:HEC3901 4.3 55.7 1.0
C2A C:HEC3901 4.3 66.5 1.0
C2B C:HEC3901 4.3 65.5 1.0
C3A C:HEC3901 4.3 65.5 1.0
C2D C:HEC3901 4.3 62.8 1.0
CA C:CYS200 4.4 60.3 1.0
NE1 C:TRP194 4.6 41.6 1.0
C4 C:IMD3904 4.6 85.7 1.0
C5 C:IMD3904 4.8 79.5 1.0

Iron binding site 4 out of 4 in 3ej8

Go back to Iron Binding Sites List in 3ej8
Iron binding site 4 out of 4 in the Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Double Mutant of Human Inos Oxygenase Domain with Bound Immidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe4901

b:62.5
occ:1.00
FE D:HEC4901 0.0 62.5 1.0
NA D:HEC4901 1.9 58.1 1.0
NB D:HEC4901 2.0 64.2 1.0
NC D:HEC4901 2.0 68.3 1.0
ND D:HEC4901 2.0 62.2 1.0
SG D:CYS200 2.4 60.9 1.0
C1A D:HEC4901 3.0 66.4 1.0
C4A D:HEC4901 3.0 65.0 1.0
C4D D:HEC4901 3.0 62.7 1.0
C4B D:HEC4901 3.0 60.8 1.0
C1B D:HEC4901 3.1 65.3 1.0
C1C D:HEC4901 3.1 66.1 1.0
C4C D:HEC4901 3.1 67.6 1.0
C1D D:HEC4901 3.2 62.8 1.0
CHA D:HEC4901 3.3 64.1 1.0
CHB D:HEC4901 3.4 69.1 1.0
CHC D:HEC4901 3.5 56.8 1.0
CB D:CYS200 3.5 67.7 1.0
CHD D:HEC4901 3.5 65.6 1.0
C4 D:IMD4904 3.8 84.9 1.0
C5 D:IMD4904 4.0 85.9 1.0
N3 D:IMD4904 4.1 87.2 1.0
C2A D:HEC4901 4.2 65.2 1.0
C3A D:HEC4901 4.3 61.2 1.0
CA D:CYS200 4.3 61.9 1.0
C3B D:HEC4901 4.3 69.8 1.0
C2B D:HEC4901 4.3 69.0 1.0
C3D D:HEC4901 4.3 62.1 1.0
C2C D:HEC4901 4.4 61.5 1.0
C3C D:HEC4901 4.4 64.7 1.0
C2D D:HEC4901 4.4 65.9 1.0
N1 D:IMD4904 4.4 90.4 1.0
C2 D:IMD4904 4.5 81.6 1.0
NE1 D:TRP194 4.8 64.9 1.0

Reference:

E.D.Garcin, A.S.Arvai, R.J.Rosenfeld, M.D.Kroeger, B.R.Crane, G.Andersson, G.Andrews, P.J.Hamley, P.R.Mallinder, D.J.Nicholls, S.A.St-Gallay, A.C.Tinker, N.P.Gensmantel, A.Mete, D.R.Cheshire, S.Connolly, D.J.Stuehr, A.Aberg, A.V.Wallace, J.A.Tainer, E.D.Getzoff. Anchored Plasticity Opens Doors For Selective Inhibitor Design in Nitric Oxide Synthase. Nat.Chem.Biol. V. 4 700 2008.
ISSN: ISSN 1552-4450
PubMed: 18849972
DOI: 10.1038/NCHEMBIO.115
Page generated: Sun Dec 13 15:05:04 2020

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