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Iron in PDB 3jwt: Structure of Rat Neuronal Nitric Oxide Synthase R349A 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 R349A 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 R349A 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 R349A 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: 3jwt 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) 92.85 / 2.01
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.850, 112.230, 164.240, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 22.5

Other elements in 3jwt:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase R349A 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 R349A 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 3jwt). 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 R349A 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: 3jwt:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3jwt

Go back to Iron Binding Sites List in 3jwt
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A 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 R349A 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:25.1
occ:1.00
 FE A:HEM750 0.0 25.1 1.0
NC A:HEM750 2.0 23.7 1.0
ND A:HEM750 2.1 23.4 1.0
NA A:HEM750 2.1 26.0 1.0
NB A:HEM750 2.1 25.8 1.0
SG A:CYS415 2.5 24.0 1.0
C4C A:HEM750 3.0 23.3 1.0
C1C A:HEM750 3.1 24.6 1.0
C1D A:HEM750 3.1 24.7 1.0
C4A A:HEM750 3.1 25.4 1.0
C4D A:HEM750 3.1 25.4 1.0
C1B A:HEM750 3.1 25.5 1.0
C1A A:HEM750 3.1 26.6 1.0
C4B A:HEM750 3.2 24.5 1.0
CB A:CYS415 3.2 22.3 1.0
CHD A:HEM750 3.4 23.9 1.0
CHB A:HEM750 3.5 23.5 1.0
CHC A:HEM750 3.5 24.2 1.0
CHA A:HEM750 3.5 26.6 1.0
C12 A:JI5800 4.1 34.7 1.0
CA A:CYS415 4.1 21.5 1.0
C11 A:JI5800 4.2 34.5 1.0
C13 A:JI5800 4.2 37.9 1.0
C3C A:HEM750 4.2 25.9 1.0
C2C A:HEM750 4.3 25.0 1.0
C2D A:HEM750 4.3 24.0 1.0
C2A A:HEM750 4.3 27.8 1.0
C3A A:HEM750 4.3 27.2 1.0
C3D A:HEM750 4.3 24.4 1.0
C2B A:HEM750 4.3 26.8 1.0
C3B A:HEM750 4.4 25.3 1.0
NE1 A:TRP409 4.4 21.6 1.0
C16 A:JI5800 4.5 34.2 1.0
C14 A:JI5800 4.5 35.1 1.0
C15 A:JI5800 4.6 34.3 1.0
F13 A:JI5800 4.8 37.2 1.0
C4 A:JI5800 4.8 34.0 1.0
C A:CYS415 4.9 21.8 1.0
N A:GLY417 4.9 22.8 1.0
CD1 A:TRP409 5.0 23.6 1.0
N A:VAL416 5.0 21.6 1.0

Iron binding site 2 out of 2 in 3jwt

Go back to Iron Binding Sites List in 3jwt
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A 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 R349A 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:22.6
occ:1.00
 FE B:HEM750 0.0 22.6 1.0
NA B:HEM750 2.1 25.3 1.0
NB B:HEM750 2.1 24.3 1.0
NC B:HEM750 2.1 22.2 1.0
ND B:HEM750 2.1 24.1 1.0
SG B:CYS415 2.4 21.4 1.0
C1A B:HEM750 3.0 24.6 1.0
C4B B:HEM750 3.1 25.6 1.0
C1C B:HEM750 3.1 23.1 1.0
C4A B:HEM750 3.1 22.7 1.0
C4D B:HEM750 3.1 21.8 1.0
C1B B:HEM750 3.1 24.1 1.0
C1D B:HEM750 3.1 24.7 1.0
C4C B:HEM750 3.1 23.3 1.0
CB B:CYS415 3.3 21.9 1.0
CHC B:HEM750 3.4 23.8 1.0
CHA B:HEM750 3.4 22.2 1.0
CHB B:HEM750 3.5 25.6 1.0
CHD B:HEM750 3.5 23.5 1.0
C12 B:JI5800 4.1 33.0 1.0
CA B:CYS415 4.1 21.6 1.0
C11 B:JI5800 4.2 35.0 1.0
C2A B:HEM750 4.2 25.9 1.0
C13 B:JI5800 4.3 34.1 1.0
C3A B:HEM750 4.3 23.9 1.0
C3B B:HEM750 4.3 26.0 1.0
C2C B:HEM750 4.3 25.7 1.0
C2B B:HEM750 4.4 23.9 1.0
C3C B:HEM750 4.4 24.0 1.0
C3D B:HEM750 4.4 25.2 1.0
NE1 B:TRP409 4.4 22.5 1.0
C2D B:HEM750 4.4 26.7 1.0
C16 B:JI5800 4.5 32.9 1.0
C14 B:JI5800 4.5 31.8 1.0
C15 B:JI5800 4.6 33.7 1.0
N B:GLY417 4.7 21.8 1.0
C4 B:JI5800 4.8 34.6 1.0
F13 B:JI5800 4.8 35.7 1.0
C B:CYS415 4.8 20.9 1.0
N B:VAL416 5.0 21.1 1.0
CD1 B:TRP409 5.0 23.3 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 13:37:59 2024

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