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Iron in PDB 3jx4: Structure of Rat Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with N1-{(3'R,4'S)-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/M336V Mutant Heme Domain in Complex with N1-{(3'R,4'S)-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/M336V Mutant Heme Domain in Complex with N1-{(3'R,4'S)-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/M336V Mutant Heme Domain in Complex with N1-{(3'R,4'S)-4'-[(6"-Amino-4"- Methylpyridin-2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine, PDB code: 3jx4 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) 49.89 / 2.26
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.602, 110.975, 164.866, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 26.6

Other elements in 3jx4:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with N1-{(3'R,4'S)-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/M336V Mutant Heme Domain in Complex with N1-{(3'R,4'S)-4'-[(6"-Amino-4"- Methylpyridin-2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine (pdb code 3jx4). 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/M336V Mutant Heme Domain in Complex with N1-{(3'R,4'S)-4'-[(6"-Amino-4"- Methylpyridin-2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine, PDB code: 3jx4:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3jx4

Go back to Iron Binding Sites List in 3jx4
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with N1-{(3'R,4'S)-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/M336V Mutant Heme Domain in Complex with N1-{(3'R,4'S)-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:43.7
occ:1.00
 FE A:HEM750 0.0 43.7 1.0
ND A:HEM750 2.1 45.4 1.0
NC A:HEM750 2.1 44.6 1.0
NB A:HEM750 2.1 44.4 1.0
NA A:HEM750 2.1 46.5 1.0
SG A:CYS415 2.3 42.6 1.0
C1D A:HEM750 3.0 46.4 1.0
C1B A:HEM750 3.0 45.9 1.0
C4C A:HEM750 3.0 44.8 1.0
C4A A:HEM750 3.1 48.5 1.0
C4D A:HEM750 3.1 48.1 1.0
C1C A:HEM750 3.2 47.0 1.0
C1A A:HEM750 3.2 49.3 1.0
C4B A:HEM750 3.2 46.1 1.0
CB A:CYS415 3.3 37.9 1.0
CHD A:HEM750 3.3 46.7 1.0
CHB A:HEM750 3.3 47.3 1.0
CHA A:HEM750 3.5 50.5 1.0
CHC A:HEM750 3.6 46.0 1.0
CA A:CYS415 4.0 37.5 1.0
C41 A:J11800 4.1 51.8 1.0
C31 A:J11800 4.2 51.9 1.0
C2D A:HEM750 4.2 45.5 1.0
C2B A:HEM750 4.2 48.5 1.0
C3D A:HEM750 4.2 48.8 1.0
C3C A:HEM750 4.3 47.7 1.0
C51 A:J11800 4.3 49.4 1.0
C3A A:HEM750 4.3 53.6 1.0
C3B A:HEM750 4.3 48.4 1.0
C2C A:HEM750 4.3 49.1 1.0
C2A A:HEM750 4.4 53.8 1.0
C21 A:J11800 4.4 56.0 1.0
NE1 A:TRP409 4.5 36.3 1.0
C61 A:J11800 4.5 50.5 1.0
N11 A:J11800 4.6 53.7 1.0
C81 A:J11800 4.6 50.9 1.0
C A:CYS415 4.8 38.8 1.0
N A:GLY417 4.9 41.7 1.0
N A:VAL416 4.9 38.8 1.0

Iron binding site 2 out of 2 in 3jx4

Go back to Iron Binding Sites List in 3jx4
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with N1-{(3'R,4'S)-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/M336V Mutant Heme Domain in Complex with N1-{(3'R,4'S)-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:40.8
occ:1.00
 FE B:HEM750 0.0 40.8 1.0
NB B:HEM750 2.0 41.0 1.0
ND B:HEM750 2.0 42.0 1.0
NA B:HEM750 2.1 45.3 1.0
NC B:HEM750 2.2 39.8 1.0
SG B:CYS415 2.4 40.1 1.0
C1D B:HEM750 3.0 42.9 1.0
C1B B:HEM750 3.0 44.2 1.0
C4C B:HEM750 3.0 38.2 1.0
C4B B:HEM750 3.1 43.6 1.0
C4D B:HEM750 3.1 44.1 1.0
C4A B:HEM750 3.1 43.7 1.0
C1A B:HEM750 3.2 44.6 1.0
C1C B:HEM750 3.2 31.7 1.0
CB B:CYS415 3.3 37.0 1.0
CHD B:HEM750 3.3 43.0 1.0
CHB B:HEM750 3.4 44.1 1.0
CHA B:HEM750 3.5 43.2 1.0
CHC B:HEM750 3.5 38.8 1.0
C41 B:J11800 4.0 55.4 1.0
CA B:CYS415 4.0 37.1 1.0
C31 B:J11800 4.1 53.1 1.0
C51 B:J11800 4.2 53.2 1.0
C2B B:HEM750 4.2 46.2 1.0
C2D B:HEM750 4.2 45.3 1.0
C3B B:HEM750 4.2 45.8 1.0
C3C B:HEM750 4.3 33.7 1.0
C3D B:HEM750 4.3 43.8 1.0
C3A B:HEM750 4.3 46.5 1.0
C2C B:HEM750 4.3 29.4 1.0
C2A B:HEM750 4.3 48.5 1.0
C81 B:J11800 4.4 54.3 1.0
NE1 B:TRP409 4.4 26.2 1.0
C21 B:J11800 4.4 52.8 1.0
C61 B:J11800 4.5 52.0 1.0
N11 B:J11800 4.6 52.2 1.0
N B:GLY417 4.7 40.3 1.0
C B:CYS415 4.8 37.7 1.0
N B:VAL416 5.0 39.1 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 13:41:12 2024

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