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Iron in PDB 1i83: Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free)

Enzymatic activity of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free)

All present enzymatic activity of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free):
1.14.13.39;

Protein crystallography data

The structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free), PDB code: 1i83 was solved by C.S.Raman, H.Li, P.Martasek, B.R.Babu, O.W.Griffith, B.S.S.Masters, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.08 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.390, 106.650, 156.670, 90.00, 90.00, 90.00
R / Rfree (%) 21.3 / 24.8

Other elements in 1i83:

The structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free) also contains other interesting chemical elements:

Arsenic (As) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free) (pdb code 1i83). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free), PDB code: 1i83:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 1i83

Go back to Iron Binding Sites List in 1i83
Iron binding site 1 out of 2 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:28.8
occ:1.00
 FE A:HEM500 0.0 28.8 1.0
NA A:HEM500 2.0 30.6 1.0
NC A:HEM500 2.0 26.1 1.0
ND A:HEM500 2.0 29.9 1.0
NB A:HEM500 2.0 26.6 1.0
SG A:CYS186 2.2 31.6 1.0
C1D A:HEM500 3.0 29.8 1.0
C1B A:HEM500 3.0 29.1 1.0
C1A A:HEM500 3.1 31.4 1.0
C4A A:HEM500 3.1 31.5 1.0
C4D A:HEM500 3.1 30.1 1.0
C4C A:HEM500 3.1 27.8 1.0
C1C A:HEM500 3.1 25.7 1.0
C4B A:HEM500 3.1 28.8 1.0
CB A:CYS186 3.3 28.9 1.0
CHD A:HEM500 3.4 28.1 1.0
CHB A:HEM500 3.4 28.7 1.0
CHA A:HEM500 3.5 29.6 1.0
CHC A:HEM500 3.5 27.5 1.0
S1' A:NTU840 3.7 44.2 1.0
CA A:CYS186 4.0 26.9 1.0
C2A A:HEM500 4.3 33.7 1.0
C3D A:HEM500 4.3 32.0 1.0
C2D A:HEM500 4.3 30.8 1.0
C3A A:HEM500 4.3 31.6 1.0
C2C A:HEM500 4.3 23.7 1.0
C2B A:HEM500 4.3 28.6 1.0
C3C A:HEM500 4.3 25.9 1.0
C3B A:HEM500 4.3 27.9 1.0
NE1 A:TRP180 4.4 26.4 1.0
C1' A:NTU840 4.4 42.1 1.0
C2' A:NTU840 4.8 41.4 1.0
C A:CYS186 4.8 27.5 1.0
N A:GLY188 4.9 27.3 1.0
N A:VAL187 5.0 27.0 1.0
N1 A:NTU840 5.0 45.5 1.0
N2 A:NTU840 5.0 42.3 1.0

Iron binding site 2 out of 2 in 1i83

Go back to Iron Binding Sites List in 1i83
Iron binding site 2 out of 2 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:29.1
occ:1.00
 FE B:HEM500 0.0 29.1 1.0
NB B:HEM500 2.0 26.0 1.0
NC B:HEM500 2.0 27.3 1.0
ND B:HEM500 2.0 28.9 1.0
NA B:HEM500 2.0 29.1 1.0
SG B:CYS186 2.2 31.0 1.0
C1B B:HEM500 3.0 28.0 1.0
C4B B:HEM500 3.0 29.3 1.0
C1C B:HEM500 3.1 27.4 1.0
C4C B:HEM500 3.1 26.9 1.0
C1D B:HEM500 3.1 27.8 1.0
C4D B:HEM500 3.1 28.5 1.0
C4A B:HEM500 3.1 27.1 1.0
C1A B:HEM500 3.1 29.3 1.0
CB B:CYS186 3.4 30.8 1.0
CHC B:HEM500 3.4 27.8 1.0
CHB B:HEM500 3.5 25.9 1.0
CHD B:HEM500 3.5 29.1 1.0
CHA B:HEM500 3.5 29.1 1.0
S1' B:NTU840 3.6 45.9 1.0
CA B:CYS186 4.1 30.5 1.0
C2B B:HEM500 4.3 27.6 1.0
C3B B:HEM500 4.3 28.5 1.0
C2C B:HEM500 4.3 28.6 1.0
C2A B:HEM500 4.3 29.5 1.0
C3D B:HEM500 4.3 29.8 1.0
C3C B:HEM500 4.3 29.1 1.0
C3A B:HEM500 4.3 27.2 1.0
C2D B:HEM500 4.3 29.2 1.0
C1' B:NTU840 4.4 41.5 1.0
NE1 B:TRP180 4.4 28.4 1.0
C2' B:NTU840 4.6 42.3 1.0
C B:CYS186 4.8 29.6 1.0
N1 B:NTU840 4.9 43.7 1.0
N B:VAL187 4.9 29.1 1.0
N2 B:NTU840 4.9 41.3 1.0
N B:GLY188 5.0 29.7 1.0

Reference:

C.S.Raman, H.Li, P.Martasek, B.R.Babu, O.W.Griffith, B.S.Masters, T.L.Poulos. Implications For Isoform-Selective Inhibitor Design Derived From the Binding Mode of Bulky Isothioureas to the Heme Domain of Endothelial Nitric-Oxide Synthase. J.Biol.Chem. V. 276 26486 2001.
ISSN: ISSN 0021-9258
PubMed: 11331290
DOI: 10.1074/JBC.M102255200
Page generated: Sun Dec 13 14:18:25 2020

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