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Iron in PDB 3jt3: Structure of Neuronal Nitric Oxide Synthase Heme Domain Complexed with N~5~-[2-(Methylsulfanyl)Ethanimidoyl]-L-Ornithine

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain Complexed with N~5~-[2-(Methylsulfanyl)Ethanimidoyl]-L-Ornithine

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain Complexed with N~5~-[2-(Methylsulfanyl)Ethanimidoyl]-L-Ornithine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain Complexed with N~5~-[2-(Methylsulfanyl)Ethanimidoyl]-L-Ornithine, PDB code: 3jt3 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) 39.01 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.550, 111.110, 164.280, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 24.8

Other elements in 3jt3:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain Complexed with N~5~-[2-(Methylsulfanyl)Ethanimidoyl]-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 Complexed with N~5~-[2-(Methylsulfanyl)Ethanimidoyl]-L-Ornithine (pdb code 3jt3). 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 Complexed with N~5~-[2-(Methylsulfanyl)Ethanimidoyl]-L-Ornithine, PDB code: 3jt3:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3jt3

Go back to Iron Binding Sites List in 3jt3
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain Complexed with N~5~-[2-(Methylsulfanyl)Ethanimidoyl]-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 Complexed with N~5~-[2-(Methylsulfanyl)Ethanimidoyl]-L-Ornithine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:42.8
occ:1.00
 FE A:HEM750 0.0 42.8 1.0
ND A:HEM750 2.0 43.2 1.0
NA A:HEM750 2.1 44.6 1.0
NB A:HEM750 2.1 43.6 1.0
NC A:HEM750 2.1 45.3 1.0
SG A:CYS415 2.3 43.9 1.0
C1D A:HEM750 3.0 46.1 1.0
C4A A:HEM750 3.0 43.2 1.0
C4D A:HEM750 3.1 45.7 1.0
C4C A:HEM750 3.1 43.5 1.0
C1B A:HEM750 3.1 45.5 1.0
C1A A:HEM750 3.1 40.8 1.0
C4B A:HEM750 3.2 47.0 1.0
C1C A:HEM750 3.2 43.1 1.0
CB A:CYS415 3.3 41.6 1.0
CHD A:HEM750 3.3 46.3 1.0
CHB A:HEM750 3.4 42.9 1.0
CHA A:HEM750 3.5 44.5 1.0
CHC A:HEM750 3.6 45.5 1.0
C2 A:JM2800 3.7 45.2 1.0
CA A:CYS415 4.0 42.0 1.0
C2D A:HEM750 4.2 44.9 1.0
C3D A:HEM750 4.2 46.2 1.0
C3A A:HEM750 4.3 41.4 1.0
C2A A:HEM750 4.3 42.5 1.0
C3C A:HEM750 4.3 46.4 1.0
C2B A:HEM750 4.3 47.7 1.0
C3B A:HEM750 4.3 48.1 1.0
NE1 A:TRP409 4.3 41.4 1.0
C2C A:HEM750 4.4 46.4 1.0
C1 A:JM2800 4.6 48.5 1.0
N A:GLY417 4.7 43.8 1.0
C A:CYS415 4.8 42.4 1.0
N A:VAL416 4.9 42.5 1.0

Iron binding site 2 out of 2 in 3jt3

Go back to Iron Binding Sites List in 3jt3
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain Complexed with N~5~-[2-(Methylsulfanyl)Ethanimidoyl]-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 Complexed with N~5~-[2-(Methylsulfanyl)Ethanimidoyl]-L-Ornithine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:42.6
occ:1.00
 FE B:HEM750 0.0 42.6 1.0
NB B:HEM750 2.0 42.6 1.0
NC B:HEM750 2.0 45.2 1.0
ND B:HEM750 2.0 42.0 1.0
NA B:HEM750 2.2 43.1 1.0
SG B:CYS415 2.4 41.8 1.0
C4C B:HEM750 3.0 46.2 1.0
C1B B:HEM750 3.0 45.0 1.0
C1D B:HEM750 3.0 44.3 1.0
C4B B:HEM750 3.0 46.1 1.0
C1C B:HEM750 3.1 43.6 1.0
C4D B:HEM750 3.1 47.0 1.0
C4A B:HEM750 3.1 40.5 1.0
C1A B:HEM750 3.2 42.8 1.0
CHD B:HEM750 3.3 45.8 1.0
CB B:CYS415 3.4 40.5 1.0
CHC B:HEM750 3.4 44.6 1.0
CHB B:HEM750 3.4 42.2 1.0
CHA B:HEM750 3.6 42.8 1.0
C2 B:JM2800 3.7 49.8 1.0
CA B:CYS415 4.2 40.5 1.0
C3C B:HEM750 4.2 44.5 1.0
C3B B:HEM750 4.2 46.0 1.0
C2C B:HEM750 4.3 45.5 1.0
C2B B:HEM750 4.3 44.5 1.0
C2D B:HEM750 4.3 44.6 1.0
C3D B:HEM750 4.3 46.1 1.0
C3A B:HEM750 4.4 42.0 1.0
C2A B:HEM750 4.4 44.1 1.0
C1 B:JM2800 4.4 45.5 1.0
NE1 B:TRP409 4.5 39.5 1.0
N B:GLY417 4.7 43.6 1.0
NH B:JM2800 4.8 41.5 1.0
C B:CYS415 4.8 41.0 1.0
N B:VAL416 4.8 41.8 1.0
C4 B:JM2800 5.0 48.6 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 13:35:10 2024

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