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Iron in PDB 3jx5: Structure of Rat Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with N1-{(3'S,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/M336V Mutant Heme Domain in Complex with N1-{(3'S,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/M336V Mutant Heme Domain in Complex with N1-{(3'S,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/M336V Mutant Heme Domain in Complex with N1-{(3'S,4'R)-4'-[(6"-Amino-4"- Methylpyridin-2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine, PDB code: 3jx5 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) 49.39 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.740, 111.380, 164.690, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 24.1

Other elements in 3jx5:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with N1-{(3'S,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/M336V Mutant Heme Domain in Complex with N1-{(3'S,4'R)-4'-[(6"-Amino-4"- Methylpyridin-2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine (pdb code 3jx5). 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'S,4'R)-4'-[(6"-Amino-4"- Methylpyridin-2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine, PDB code: 3jx5:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3jx5

Go back to Iron Binding Sites List in 3jx5
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'S,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/M336V Mutant Heme Domain in Complex with N1-{(3'S,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:37.0
occ:1.00
 FE A:HEM750 0.0 37.0 1.0
NB A:HEM750 2.0 36.6 1.0
ND A:HEM750 2.0 36.7 1.0
NC A:HEM750 2.1 35.8 1.0
NA A:HEM750 2.2 37.2 1.0
SG A:CYS415 2.3 37.2 1.0
C4C A:HEM750 3.0 35.8 1.0
C1D A:HEM750 3.0 38.1 1.0
C1B A:HEM750 3.0 38.6 1.0
C4B A:HEM750 3.1 39.8 1.0
C4A A:HEM750 3.1 39.5 1.0
C4D A:HEM750 3.1 39.5 1.0
C1C A:HEM750 3.1 36.3 1.0
C1A A:HEM750 3.2 38.6 1.0
CHD A:HEM750 3.3 37.4 1.0
CB A:CYS415 3.4 35.2 1.0
CHB A:HEM750 3.4 38.3 1.0
CHC A:HEM750 3.5 38.8 1.0
CHA A:HEM750 3.6 37.4 1.0
CA A:CYS415 4.1 34.8 1.0
C41 A:J14800 4.2 70.4 1.0
C3C A:HEM750 4.2 37.8 1.0
C2B A:HEM750 4.3 42.5 1.0
C2D A:HEM750 4.3 39.0 1.0
C3B A:HEM750 4.3 43.1 1.0
C3D A:HEM750 4.3 40.7 1.0
C2C A:HEM750 4.3 38.5 1.0
C51 A:J14800 4.4 68.8 1.0
C3A A:HEM750 4.4 40.3 1.0
C31 A:J14800 4.4 72.5 1.0
NE1 A:TRP409 4.4 36.5 1.0
C2A A:HEM750 4.4 42.5 1.0
C81 A:J14800 4.6 68.1 1.0
C61 A:J14800 4.6 69.8 1.0
C21 A:J14800 4.7 75.8 1.0
N11 A:J14800 4.8 72.9 1.0
N A:GLY417 4.9 37.7 1.0
C A:CYS415 4.9 35.2 1.0
N A:VAL416 5.0 35.2 1.0

Iron binding site 2 out of 2 in 3jx5

Go back to Iron Binding Sites List in 3jx5
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'S,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/M336V Mutant Heme Domain in Complex with N1-{(3'S,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:36.3
occ:1.00
 FE B:HEM750 0.0 36.3 1.0
NB B:HEM750 2.0 37.1 1.0
ND B:HEM750 2.0 36.0 1.0
NA B:HEM750 2.1 40.4 1.0
NC B:HEM750 2.1 39.8 1.0
SG B:CYS415 2.4 35.9 1.0
C1B B:HEM750 3.0 41.4 1.0
C1D B:HEM750 3.0 38.0 1.0
C4B B:HEM750 3.0 40.6 1.0
C4D B:HEM750 3.1 39.0 1.0
C4C B:HEM750 3.1 38.1 1.0
C4A B:HEM750 3.1 38.9 1.0
C1A B:HEM750 3.1 40.9 1.0
C1C B:HEM750 3.1 37.6 1.0
CB B:CYS415 3.3 32.6 1.0
CHD B:HEM750 3.4 37.7 1.0
CHB B:HEM750 3.4 39.7 1.0
CHC B:HEM750 3.5 40.4 1.0
CHA B:HEM750 3.5 37.8 1.0
CA B:CYS415 4.1 32.4 1.0
C41 B:J14800 4.2 70.4 1.0
C31 B:J14800 4.2 72.9 1.0
C2B B:HEM750 4.2 41.8 1.0
C3B B:HEM750 4.2 41.7 1.0
C2D B:HEM750 4.3 38.9 1.0
C3D B:HEM750 4.3 39.6 1.0
C2A B:HEM750 4.3 45.3 1.0
C3A B:HEM750 4.3 44.2 1.0
C3C B:HEM750 4.3 35.0 1.0
C51 B:J14800 4.3 70.8 1.0
C2C B:HEM750 4.3 35.1 1.0
C21 B:J14800 4.4 75.5 1.0
NE1 B:TRP409 4.4 34.0 1.0
C61 B:J14800 4.5 71.3 1.0
N11 B:J14800 4.5 73.1 1.0
C81 B:J14800 4.7 68.6 1.0
C B:CYS415 4.8 33.1 1.0
N B:GLY417 4.8 37.1 1.0
N B:VAL416 4.9 34.2 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 13:41:32 2024

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