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Iron in PDB 4jsk: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine)

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine):
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine), PDB code: 4jsk was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.90 / 2.28
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.432, 106.572, 156.972, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 25.8

Other elements in 4jsk:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine) 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 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine) (pdb code 4jsk). 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 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine), PDB code: 4jsk:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4jsk

Go back to Iron Binding Sites List in 4jsk
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine)


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 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:45.7
occ:1.00
 FE A:HEM501 0.0 45.7 1.0
NB A:HEM501 2.0 41.4 1.0
ND A:HEM501 2.0 38.7 1.0
NC A:HEM501 2.0 44.1 1.0
NA A:HEM501 2.0 39.5 1.0
SG A:CYS186 2.6 43.1 1.0
C4B A:HEM501 3.0 44.8 1.0
C1B A:HEM501 3.0 40.9 1.0
C1A A:HEM501 3.0 41.5 1.0
C4D A:HEM501 3.0 40.2 1.0
C1C A:HEM501 3.0 43.0 1.0
C4C A:HEM501 3.0 42.3 1.0
C1D A:HEM501 3.1 40.1 1.0
C4A A:HEM501 3.1 41.1 1.0
CHC A:HEM501 3.4 45.7 1.0
CHA A:HEM501 3.4 38.6 1.0
CHD A:HEM501 3.4 38.9 1.0
CHB A:HEM501 3.4 39.4 1.0
CB A:CYS186 3.6 39.8 1.0
C03 A:QJ2503 3.9 38.6 1.0
C04 A:QJ2503 3.9 42.1 1.0
C07 A:QJ2503 4.2 37.5 1.0
CA A:CYS186 4.2 38.3 1.0
C3B A:HEM501 4.2 44.1 1.0
C2B A:HEM501 4.2 42.2 1.0
C3C A:HEM501 4.2 42.2 1.0
C2A A:HEM501 4.2 42.0 1.0
C2C A:HEM501 4.3 44.6 1.0
C3A A:HEM501 4.3 39.8 1.0
C3D A:HEM501 4.3 36.3 1.0
C2D A:HEM501 4.3 33.2 1.0
C02 A:QJ2503 4.4 39.6 1.0
NE1 A:TRP180 4.4 40.9 1.0
C05 A:QJ2503 4.4 40.6 1.0
N01 A:QJ2503 4.8 41.2 1.0
C06 A:QJ2503 4.8 45.0 1.0
N A:GLY188 4.9 42.1 1.0
C A:CYS186 4.9 38.4 1.0

Iron binding site 2 out of 2 in 4jsk

Go back to Iron Binding Sites List in 4jsk
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine)


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 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:41.6
occ:1.00
 FE B:HEM501 0.0 41.6 1.0
NB B:HEM501 1.9 37.1 1.0
NA B:HEM501 2.0 42.2 1.0
NC B:HEM501 2.0 39.3 1.0
ND B:HEM501 2.1 41.8 1.0
SG B:CYS186 2.4 38.1 1.0
C1B B:HEM501 2.9 42.7 1.0
C4B B:HEM501 3.0 40.8 1.0
C4C B:HEM501 3.0 41.1 1.0
C4A B:HEM501 3.0 41.9 1.0
C1A B:HEM501 3.1 44.7 1.0
C4D B:HEM501 3.1 44.0 1.0
C1C B:HEM501 3.1 40.4 1.0
C1D B:HEM501 3.1 45.0 1.0
CHB B:HEM501 3.3 43.2 1.0
CB B:CYS186 3.4 40.7 1.0
CHA B:HEM501 3.4 44.8 1.0
CHD B:HEM501 3.4 44.8 1.0
CHC B:HEM501 3.4 37.4 1.0
C04 B:QJ2503 3.8 44.4 1.0
C03 B:QJ2503 3.8 45.1 1.0
C07 B:QJ2503 3.9 43.4 1.0
C2B B:HEM501 4.1 40.7 1.0
C3B B:HEM501 4.2 38.8 1.0
CA B:CYS186 4.2 39.7 1.0
C3C B:HEM501 4.2 39.7 1.0
C3A B:HEM501 4.3 43.5 1.0
C2C B:HEM501 4.3 39.7 1.0
C2A B:HEM501 4.3 44.8 1.0
C3D B:HEM501 4.3 45.0 1.0
C2D B:HEM501 4.3 44.0 1.0
C05 B:QJ2503 4.4 45.1 1.0
NE1 B:TRP180 4.4 37.1 1.0
C02 B:QJ2503 4.5 42.5 1.0
C06 B:QJ2503 4.9 44.2 1.0
N B:GLY188 4.9 41.4 1.0
C B:CYS186 4.9 39.9 1.0
N01 B:QJ2503 4.9 42.1 1.0
N B:VAL187 5.0 41.0 1.0

Reference:

Q.Jing, H.Li, J.Fang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. In Search of Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase with More Simple Structures. Bioorg.Med.Chem. V. 21 5323 2013.
ISSN: ISSN 0968-0896
PubMed: 23867386
DOI: 10.1016/J.BMC.2013.06.014
Page generated: Mon Aug 5 04:51:19 2024

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