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Iron in PDB 3jx1: Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine, PDB code: 3jx1 was solved by S.L.Delker, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.27 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.020, 110.884, 164.110, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 21.6

Other elements in 3jx1:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine (pdb code 3jx1). 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 Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine, PDB code: 3jx1:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3jx1

Go back to Iron Binding Sites List in 3jx1
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:31.6
occ:1.00
 FE A:HEM750 0.0 31.6 1.0
NC A:HEM750 2.1 29.1 1.0
NB A:HEM750 2.1 31.2 1.0
NA A:HEM750 2.1 32.0 1.0
ND A:HEM750 2.1 31.4 1.0
SG A:CYS415 2.4 32.8 1.0
C4C A:HEM750 3.0 29.5 1.0
C4A A:HEM750 3.1 31.9 1.0
C1B A:HEM750 3.1 31.4 1.0
C1C A:HEM750 3.1 28.9 1.0
C1D A:HEM750 3.1 32.0 1.0
C4B A:HEM750 3.1 32.6 1.0
C4D A:HEM750 3.2 31.0 1.0
C1A A:HEM750 3.2 32.3 1.0
CHD A:HEM750 3.4 31.9 1.0
CHB A:HEM750 3.4 31.6 1.0
CB A:CYS415 3.4 31.5 1.0
CHC A:HEM750 3.5 29.4 1.0
CHA A:HEM750 3.6 30.6 1.0
CA A:CYS415 4.1 31.4 1.0
C12 A:JI5800 4.1 41.5 1.0
C11 A:JI5800 4.2 41.2 1.0
C13 A:JI5800 4.2 42.9 1.0
C3C A:HEM750 4.3 31.9 1.0
C2B A:HEM750 4.3 33.0 1.0
C2C A:HEM750 4.3 31.7 1.0
C3B A:HEM750 4.3 34.2 1.0
C3A A:HEM750 4.3 29.6 1.0
C2D A:HEM750 4.3 32.0 1.0
C3D A:HEM750 4.3 32.2 1.0
C2A A:HEM750 4.4 33.3 1.0
C16 A:JI5800 4.4 42.0 1.0
C14 A:JI5800 4.4 42.8 1.0
NE1 A:TRP409 4.4 34.7 1.0
C15 A:JI5800 4.5 39.2 1.0
F13 A:JI5800 4.8 43.7 1.0
C4 A:JI5800 4.8 40.7 1.0
C A:CYS415 4.8 31.9 1.0
N A:GLY417 4.8 34.9 1.0
N A:VAL416 5.0 31.9 1.0

Iron binding site 2 out of 2 in 3jx1

Go back to Iron Binding Sites List in 3jx1
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:30.2
occ:1.00
 FE B:HEM750 0.0 30.2 1.0
NA B:HEM750 2.0 30.2 1.0
NC B:HEM750 2.1 29.3 1.0
NB B:HEM750 2.1 29.2 1.0
ND B:HEM750 2.1 29.0 1.0
SG B:CYS415 2.4 28.1 1.0
C1A B:HEM750 3.1 30.8 1.0
C4C B:HEM750 3.1 28.9 1.0
C4A B:HEM750 3.1 29.7 1.0
C4B B:HEM750 3.1 32.5 1.0
C1C B:HEM750 3.1 28.6 1.0
C1B B:HEM750 3.1 31.0 1.0
C1D B:HEM750 3.1 29.5 1.0
C4D B:HEM750 3.1 29.7 1.0
CB B:CYS415 3.4 27.4 1.0
CHD B:HEM750 3.4 28.3 1.0
CHA B:HEM750 3.4 28.2 1.0
CHC B:HEM750 3.5 29.3 1.0
CHB B:HEM750 3.5 29.8 1.0
C12 B:JI5800 4.0 40.1 1.0
C11 B:JI5800 4.1 39.7 1.0
CA B:CYS415 4.1 28.3 1.0
C13 B:JI5800 4.2 40.6 1.0
C2A B:HEM750 4.3 32.5 1.0
C3C B:HEM750 4.3 27.4 1.0
C3A B:HEM750 4.3 31.3 1.0
C2C B:HEM750 4.3 28.4 1.0
C16 B:JI5800 4.3 39.5 1.0
C3B B:HEM750 4.3 32.5 1.0
C2B B:HEM750 4.3 33.2 1.0
C3D B:HEM750 4.4 30.2 1.0
C14 B:JI5800 4.4 40.0 1.0
C2D B:HEM750 4.4 29.6 1.0
NE1 B:TRP409 4.4 29.4 1.0
C15 B:JI5800 4.5 39.4 1.0
F13 B:JI5800 4.7 42.2 1.0
C4 B:JI5800 4.7 39.5 1.0
N B:GLY417 4.8 30.5 1.0
C B:CYS415 4.9 28.2 1.0

Reference:

S.L.Delker, H.Ji, H.Li, J.Jamal, J.Fang, F.Xue, R.B.Silverman, T.L.Poulos. Unexpected Binding Modes of Nitric Oxide Synthase Inhibitors Effective in the Prevention of A Cerebral Palsy Phenotype in An Animal Model. J.Am.Chem.Soc. V. 132 5437 2010.
ISSN: ISSN 0002-7863
PubMed: 20337441
DOI: 10.1021/JA910228A
Page generated: Sun Aug 4 13:40:32 2024

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