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Iron in PDB 3jx6: Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,4' R)-4'-((6"-Amino-4"- Methylpyridin-2"-Yl)Methyl)Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine Tetrahydrochloride

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,4' R)-4'-((6"-Amino-4"- Methylpyridin-2"-Yl)Methyl)Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine Tetrahydrochloride

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,4' R)-4'-((6"-Amino-4"- Methylpyridin-2"-Yl)Methyl)Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine Tetrahydrochloride:
1.14.13.39;

Protein crystallography data

The structure of Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,4' R)-4'-((6"-Amino-4"- Methylpyridin-2"-Yl)Methyl)Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3jx6 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) 40.81 / 2.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.925, 111.001, 164.177, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 24.5

Other elements in 3jx6:

The structure of Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,4' R)-4'-((6"-Amino-4"- Methylpyridin-2"-Yl)Methyl)Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine Tetrahydrochloride 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 Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,4' R)-4'-((6"-Amino-4"- Methylpyridin-2"-Yl)Methyl)Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine Tetrahydrochloride (pdb code 3jx6). 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 Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,4' R)-4'-((6"-Amino-4"- Methylpyridin-2"-Yl)Methyl)Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3jx6:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3jx6

Go back to Iron Binding Sites List in 3jx6
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,4' R)-4'-((6"-Amino-4"- Methylpyridin-2"-Yl)Methyl)Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine Tetrahydrochloride


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,4' R)-4'-((6"-Amino-4"- Methylpyridin-2"-Yl)Methyl)Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine Tetrahydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:35.6
occ:1.00
 FE A:HEM750 0.0 35.6 1.0
NC A:HEM750 2.0 34.0 1.0
NA A:HEM750 2.0 37.1 1.0
ND A:HEM750 2.1 33.8 1.0
NB A:HEM750 2.1 36.3 1.0
SG A:CYS415 2.3 36.3 1.0
C4C A:HEM750 3.0 34.1 1.0
C1B A:HEM750 3.0 36.5 1.0
C4A A:HEM750 3.0 37.3 1.0
C1D A:HEM750 3.0 35.6 1.0
C1A A:HEM750 3.1 38.1 1.0
C4D A:HEM750 3.1 37.1 1.0
C1C A:HEM750 3.1 37.1 1.0
C4B A:HEM750 3.1 37.9 1.0
CHD A:HEM750 3.3 35.8 1.0
CB A:CYS415 3.3 35.8 1.0
CHB A:HEM750 3.4 35.9 1.0
CHA A:HEM750 3.5 38.5 1.0
CHC A:HEM750 3.5 38.2 1.0
C12 A:JI5800 4.1 53.7 1.0
CA A:CYS415 4.1 35.4 1.0
C13 A:JI5800 4.1 53.4 1.0
C11 A:JI5800 4.2 57.4 1.0
C3C A:HEM750 4.2 33.9 1.0
C2B A:HEM750 4.2 37.1 1.0
C3A A:HEM750 4.3 40.3 1.0
C2D A:HEM750 4.3 37.0 1.0
C2A A:HEM750 4.3 40.5 1.0
C3D A:HEM750 4.3 39.6 1.0
C3B A:HEM750 4.3 37.6 1.0
C2C A:HEM750 4.3 35.0 1.0
C14 A:JI5800 4.4 52.1 1.0
NE1 A:TRP409 4.4 33.9 1.0
C16 A:JI5800 4.5 55.2 1.0
C15 A:JI5800 4.5 53.2 1.0
F13 A:JI5800 4.6 54.5 1.0
C A:CYS415 4.9 36.1 1.0
C4 A:JI5800 4.9 58.1 1.0
N A:GLY417 5.0 36.5 1.0

Iron binding site 2 out of 2 in 3jx6

Go back to Iron Binding Sites List in 3jx6
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,4' R)-4'-((6"-Amino-4"- Methylpyridin-2"-Yl)Methyl)Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine Tetrahydrochloride


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,4' R)-4'-((6"-Amino-4"- Methylpyridin-2"-Yl)Methyl)Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine Tetrahydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:35.4
occ:1.00
 FE B:HEM750 0.0 35.4 1.0
NC B:HEM750 2.0 33.9 1.0
NA B:HEM750 2.0 36.8 1.0
NB B:HEM750 2.0 36.1 1.0
ND B:HEM750 2.1 35.3 1.0
SG B:CYS415 2.4 37.5 1.0
C4C B:HEM750 3.0 32.1 1.0
C1A B:HEM750 3.0 38.1 1.0
C1B B:HEM750 3.0 38.4 1.0
C1C B:HEM750 3.0 33.9 1.0
C4A B:HEM750 3.0 36.1 1.0
C4B B:HEM750 3.1 38.2 1.0
C1D B:HEM750 3.1 34.0 1.0
C4D B:HEM750 3.1 37.1 1.0
CHD B:HEM750 3.4 33.6 1.0
CHB B:HEM750 3.4 38.0 1.0
CHA B:HEM750 3.4 39.3 1.0
CB B:CYS415 3.4 34.5 1.0
CHC B:HEM750 3.4 37.3 1.0
C12 B:JI5800 3.9 55.7 1.0
C13 B:JI5800 4.0 56.1 1.0
C11 B:JI5800 4.1 56.9 1.0
CA B:CYS415 4.2 34.8 1.0
C3C B:HEM750 4.2 31.4 1.0
C2C B:HEM750 4.2 32.7 1.0
C2A B:HEM750 4.2 38.9 1.0
C2B B:HEM750 4.3 40.0 1.0
C3A B:HEM750 4.3 37.2 1.0
C3B B:HEM750 4.3 39.0 1.0
C3D B:HEM750 4.3 36.6 1.0
C2D B:HEM750 4.3 33.3 1.0
C14 B:JI5800 4.4 56.1 1.0
NE1 B:TRP409 4.4 33.1 1.0
C16 B:JI5800 4.5 57.2 1.0
F13 B:JI5800 4.5 57.7 1.0
C15 B:JI5800 4.6 55.7 1.0
C4 B:JI5800 4.8 57.5 1.0
N B:GLY417 4.8 35.2 1.0
C B:CYS415 4.9 35.4 1.0
N B:VAL416 5.0 35.4 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 13:41:32 2024

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