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Iron in PDB 3jta: Structure of Neuronal Nitric Oxide Synthase Heme Domain in the Ferrous State Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L- Ornithine

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in the Ferrous State Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L- Ornithine

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in the Ferrous State Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L- Ornithine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in the Ferrous State Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L- Ornithine, PDB code: 3jta was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.21 / 2.18
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.837, 111.501, 164.354, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 24.5

Other elements in 3jta:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in the Ferrous State Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L- Ornithine also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in the Ferrous State Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L- Ornithine (pdb code 3jta). 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 Heme Domain in the Ferrous State Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L- Ornithine, PDB code: 3jta:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3jta

Go back to Iron Binding Sites List in 3jta
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in the Ferrous State Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L- Ornithine


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 Heme Domain in the Ferrous State Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L- Ornithine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:44.9
occ:1.00
 FE A:HEM750 0.0 44.9 1.0
NC A:HEM750 2.1 44.5 1.0
NB A:HEM750 2.1 46.9 1.0
ND A:HEM750 2.1 45.8 1.0
NA A:HEM750 2.1 48.0 1.0
SG A:CYS415 2.4 45.4 1.0
C4C A:HEM750 3.0 45.6 1.0
C1D A:HEM750 3.1 47.3 1.0
C4A A:HEM750 3.1 48.8 1.0
C1B A:HEM750 3.1 47.9 1.0
C1C A:HEM750 3.1 44.4 1.0
C4D A:HEM750 3.1 48.3 1.0
C4B A:HEM750 3.1 47.3 1.0
C1A A:HEM750 3.2 47.9 1.0
C4 A:JM6800 3.3 81.7 1.0
CB A:CYS415 3.3 43.9 1.0
CHD A:HEM750 3.4 48.5 1.0
CHB A:HEM750 3.4 47.0 1.0
CHC A:HEM750 3.5 47.0 1.0
C3 A:JM6800 3.5 74.1 1.0
CHA A:HEM750 3.5 50.6 1.0
CA A:CYS415 4.1 43.2 1.0
C3C A:HEM750 4.3 47.6 1.0
C2C A:HEM750 4.3 48.7 1.0
C2B A:HEM750 4.3 50.6 1.0
C3D A:HEM750 4.3 47.7 1.0
C3B A:HEM750 4.3 49.9 1.0
C2D A:HEM750 4.3 46.8 1.0
C3A A:HEM750 4.3 50.7 1.0
NE1 A:TRP409 4.3 47.6 1.0
C2A A:HEM750 4.3 48.9 1.0
N A:GLY417 4.7 43.9 1.0
S5 A:JM6800 4.7 90.9 1.0
C A:CYS415 4.8 43.3 1.0
C2 A:JM6800 4.9 68.8 1.0
N A:VAL416 4.9 43.0 1.0
CA A:GLY417 5.0 45.0 1.0

Iron binding site 2 out of 2 in 3jta

Go back to Iron Binding Sites List in 3jta
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in the Ferrous State Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L- Ornithine


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 Heme Domain in the Ferrous State Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L- Ornithine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:43.9
occ:1.00
 FE B:HEM750 0.0 43.9 1.0
NC B:HEM750 2.0 44.6 1.0
NB B:HEM750 2.0 42.9 1.0
NA B:HEM750 2.0 43.0 1.0
ND B:HEM750 2.1 40.6 1.0
SG B:CYS415 2.4 48.6 1.0
C1B B:HEM750 3.0 46.8 1.0
C4C B:HEM750 3.0 46.4 1.0
C4A B:HEM750 3.0 42.7 1.0
C1C B:HEM750 3.1 44.1 1.0
C4B B:HEM750 3.1 47.5 1.0
C1A B:HEM750 3.1 41.6 1.0
C1D B:HEM750 3.1 43.3 1.0
C4D B:HEM750 3.2 43.4 1.0
C4 B:JM6800 3.2 83.3 1.0
CHB B:HEM750 3.3 45.1 1.0
CB B:CYS415 3.3 42.5 1.0
CHD B:HEM750 3.4 44.5 1.0
CHC B:HEM750 3.5 45.8 1.0
CHA B:HEM750 3.5 40.2 1.0
C3 B:JM6800 4.0 72.9 1.0
CA B:CYS415 4.2 42.7 1.0
C3C B:HEM750 4.2 44.1 1.0
C2B B:HEM750 4.3 48.6 1.0
C3A B:HEM750 4.3 43.5 1.0
C2C B:HEM750 4.3 44.4 1.0
C2A B:HEM750 4.3 39.8 1.0
C3B B:HEM750 4.3 48.9 1.0
S5 B:JM6800 4.3 94.3 1.0
C2D B:HEM750 4.4 43.6 1.0
C3D B:HEM750 4.4 43.3 1.0
NE1 B:TRP409 4.4 42.8 1.0
N B:GLY417 4.7 46.0 1.0
C1 B:JM6800 4.8 61.9 1.0
C B:CYS415 4.8 42.9 1.0
N B:VAL416 4.9 42.6 1.0
NH1 B:JM6800 4.9 56.8 1.0
CA B:GLY417 5.0 47.4 1.0

Reference:

J.D.Martell, H.Li, T.Doukov, P.Martasek, L.J.Roman, M.Soltis, T.L.Poulos, R.B.Silverman. Heme-Coordinating Inhibitors of Neuronal Nitric Oxide Synthase. Iron-Thioether Coordination Is Stabilized By Hydrophobic Contacts Without Increased Inhibitor Potency. J.Am.Chem.Soc. V. 132 798 2010.
ISSN: ISSN 0002-7863
PubMed: 20014790
DOI: 10.1021/JA908544F
Page generated: Sun Aug 4 13:37:56 2024

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