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Iron in PDB 4cun: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (9AS)-2-Amino-9A-Methyl-8,9,9A,10- Tetrahydrobenzo[G]Pteridine-4,6(3H,7H)-Dione

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (9AS)-2-Amino-9A-Methyl-8,9,9A,10- Tetrahydrobenzo[G]Pteridine-4,6(3H,7H)-Dione

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (9AS)-2-Amino-9A-Methyl-8,9,9A,10- Tetrahydrobenzo[G]Pteridine-4,6(3H,7H)-Dione:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (9AS)-2-Amino-9A-Methyl-8,9,9A,10- Tetrahydrobenzo[G]Pteridine-4,6(3H,7H)-Dione, PDB code: 4cun was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 87.90 / 2.48
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.865, 106.177, 156.735, 90.00, 90.00, 90.00
R / Rfree (%) 18.367 / 24.223

Other elements in 4cun:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (9AS)-2-Amino-9A-Methyl-8,9,9A,10- Tetrahydrobenzo[G]Pteridine-4,6(3H,7H)-Dione 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 Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (9AS)-2-Amino-9A-Methyl-8,9,9A,10- Tetrahydrobenzo[G]Pteridine-4,6(3H,7H)-Dione (pdb code 4cun). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (9AS)-2-Amino-9A-Methyl-8,9,9A,10- Tetrahydrobenzo[G]Pteridine-4,6(3H,7H)-Dione, PDB code: 4cun:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4cun

Go back to Iron Binding Sites List in 4cun
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (9AS)-2-Amino-9A-Methyl-8,9,9A,10- Tetrahydrobenzo[G]Pteridine-4,6(3H,7H)-Dione


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (9AS)-2-Amino-9A-Methyl-8,9,9A,10- Tetrahydrobenzo[G]Pteridine-4,6(3H,7H)-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:47.3
occ:1.00
 FE A:HEM500 0.0 47.3 1.0
NC A:HEM500 1.9 41.9 1.0
NA A:HEM500 1.9 42.0 1.0
NB A:HEM500 2.1 41.2 1.0
ND A:HEM500 2.1 40.1 1.0
SG A:CYS186 2.5 49.9 1.0
C4C A:HEM500 2.9 42.8 1.0
C1C A:HEM500 3.0 40.7 1.0
C1D A:HEM500 3.1 37.9 1.0
C1A A:HEM500 3.1 41.8 1.0
C4A A:HEM500 3.1 43.3 1.0
C4B A:HEM500 3.1 43.4 1.0
C1B A:HEM500 3.1 43.4 1.0
C4D A:HEM500 3.2 42.1 1.0
CB A:CYS186 3.3 46.0 1.0
CHD A:HEM500 3.3 42.7 1.0
CHC A:HEM500 3.4 43.0 1.0
CHB A:HEM500 3.5 45.9 1.0
CHA A:HEM500 3.6 40.0 1.0
NH2 A:ARG700 4.0 50.3 1.0
CA A:CYS186 4.0 45.2 1.0
C3C A:HEM500 4.2 42.4 1.0
NE1 A:TRP180 4.2 50.5 1.0
C2C A:HEM500 4.3 44.6 1.0
C2A A:HEM500 4.3 46.9 1.0
C3A A:HEM500 4.4 40.5 1.0
C3B A:HEM500 4.4 46.7 1.0
C2D A:HEM500 4.4 43.8 1.0
C2B A:HEM500 4.4 48.4 1.0
CZ A:ARG700 4.4 49.5 1.0
C3D A:HEM500 4.5 43.7 1.0
C A:CYS186 4.7 48.7 1.0
N A:GLY188 4.8 48.3 1.0
NH1 A:ARG700 4.8 47.9 1.0
N A:VAL187 4.9 46.2 1.0
CD1 A:TRP180 4.9 47.1 1.0
NE A:ARG700 5.0 52.9 1.0

Iron binding site 2 out of 2 in 4cun

Go back to Iron Binding Sites List in 4cun
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (9AS)-2-Amino-9A-Methyl-8,9,9A,10- Tetrahydrobenzo[G]Pteridine-4,6(3H,7H)-Dione


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (9AS)-2-Amino-9A-Methyl-8,9,9A,10- Tetrahydrobenzo[G]Pteridine-4,6(3H,7H)-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:51.1
occ:1.00
 FE B:HEM500 0.0 51.1 1.0
NC B:HEM500 2.0 45.9 1.0
NA B:HEM500 2.0 50.1 1.0
NB B:HEM500 2.1 43.3 1.0
ND B:HEM500 2.1 46.0 1.0
SG B:CYS186 2.4 45.9 1.0
C4C B:HEM500 3.1 49.4 1.0
C1C B:HEM500 3.1 46.0 1.0
C4B B:HEM500 3.1 47.9 1.0
C1A B:HEM500 3.1 47.2 1.0
C4A B:HEM500 3.1 51.5 1.0
C1D B:HEM500 3.1 54.9 1.0
C1B B:HEM500 3.1 52.4 1.0
C4D B:HEM500 3.1 47.5 1.0
CB B:CYS186 3.3 47.7 1.0
NH2 B:ARG700 3.4 63.9 1.0
CHC B:HEM500 3.5 45.9 1.0
CHA B:HEM500 3.5 47.3 1.0
CHB B:HEM500 3.5 57.4 1.0
CHD B:HEM500 3.5 49.4 1.0
NE1 B:TRP180 4.1 53.5 1.0
CA B:CYS186 4.1 44.0 1.0
C3C B:HEM500 4.3 49.4 1.0
C2C B:HEM500 4.4 51.2 1.0
C2A B:HEM500 4.4 52.4 1.0
CZ B:ARG700 4.4 63.4 1.0
C3A B:HEM500 4.4 52.6 1.0
C3B B:HEM500 4.4 51.9 1.0
C2B B:HEM500 4.5 47.5 1.0
C2D B:HEM500 4.5 51.2 1.0
C3D B:HEM500 4.5 49.7 1.0
N B:GLY188 4.7 46.6 1.0
CD1 B:TRP180 4.7 53.1 1.0
N B:VAL187 4.8 41.4 1.0
C B:CYS186 4.8 47.1 1.0

Reference:

G.Chreifi, H.Li, C.R.Mcinnes, C.L.Gibson, C.J.Suckling, T.L.Poulos. Communication Between the Zinc and Tetrahydrobiopterin Binding Sites in Nitric Oxide Synthase. Biochemistry V. 53 4216 2014.
ISSN: ISSN 0006-2960
PubMed: 24819538
DOI: 10.1021/BI5003986
Page generated: Mon Aug 5 00:43:26 2024

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