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Iron in PDB 3jt9: Structure of Neuronal Nitric Oxide Synthase Heme Domain in the Ferrous State Complexed with N~5~-[2-(Ethylsulfanyl)Ethanimidoyl]-L-Ornithine

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

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in the Ferrous State Complexed with N~5~-[2-(Ethylsulfanyl)Ethanimidoyl]-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~-[2-(Ethylsulfanyl)Ethanimidoyl]-L-Ornithine, PDB code: 3jt9 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) 44.18 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.808, 110.861, 164.315, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 22.7

Other elements in 3jt9:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in the Ferrous State Complexed with N~5~-[2-(Ethylsulfanyl)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 in the Ferrous State Complexed with N~5~-[2-(Ethylsulfanyl)Ethanimidoyl]-L-Ornithine (pdb code 3jt9). 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~-[2-(Ethylsulfanyl)Ethanimidoyl]-L-Ornithine, PDB code: 3jt9:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3jt9

Go back to Iron Binding Sites List in 3jt9
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~-[2-(Ethylsulfanyl)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 in the Ferrous State Complexed with N~5~-[2-(Ethylsulfanyl)Ethanimidoyl]-L-Ornithine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:37.1
occ:1.00
 FE A:HEM750 0.0 37.1 1.0
NC A:HEM750 2.1 35.4 1.0
ND A:HEM750 2.1 35.1 1.0
NA A:HEM750 2.1 35.0 1.0
NB A:HEM750 2.1 34.5 1.0
SG A:CYS415 2.2 38.1 1.0
S3 A:JM7800 2.7 39.1 1.0
C4C A:HEM750 3.0 34.4 1.0
C1D A:HEM750 3.0 36.5 1.0
C4A A:HEM750 3.1 35.8 1.0
C1B A:HEM750 3.1 35.9 1.0
C1C A:HEM750 3.1 36.6 1.0
C4D A:HEM750 3.1 37.8 1.0
C1A A:HEM750 3.1 37.1 1.0
C4B A:HEM750 3.1 34.7 1.0
CHD A:HEM750 3.3 36.7 1.0
CB A:CYS415 3.3 36.2 1.0
CHB A:HEM750 3.4 32.2 1.0
CHC A:HEM750 3.5 35.0 1.0
CHA A:HEM750 3.5 36.1 1.0
C4 A:JM7800 3.7 37.3 1.0
C2 A:JM7800 3.8 33.3 1.0
CA A:CYS415 4.1 35.2 1.0
C3C A:HEM750 4.3 36.1 1.0
C3A A:HEM750 4.3 36.4 1.0
C2C A:HEM750 4.3 37.6 1.0
C2A A:HEM750 4.3 36.0 1.0
C2D A:HEM750 4.3 37.3 1.0
C3D A:HEM750 4.3 36.9 1.0
C2B A:HEM750 4.3 37.2 1.0
C3B A:HEM750 4.4 37.1 1.0
NE1 A:TRP409 4.4 38.1 1.0
C1 A:JM7800 4.5 34.2 1.0
C A:CYS415 4.9 35.3 1.0
N A:GLY417 4.9 35.8 1.0
N A:VAL416 5.0 35.0 1.0

Iron binding site 2 out of 2 in 3jt9

Go back to Iron Binding Sites List in 3jt9
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~-[2-(Ethylsulfanyl)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 in the Ferrous State Complexed with N~5~-[2-(Ethylsulfanyl)Ethanimidoyl]-L-Ornithine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:35.7
occ:1.00
 FE B:HEM750 0.0 35.7 1.0
NB B:HEM750 2.0 37.7 1.0
NC B:HEM750 2.0 38.4 1.0
ND B:HEM750 2.1 35.3 1.0
NA B:HEM750 2.1 36.4 1.0
SG B:CYS415 2.3 33.5 1.0
S3 B:JM7800 2.7 42.8 1.0
C4B B:HEM750 3.0 41.2 1.0
C4C B:HEM750 3.0 37.4 1.0
C1C B:HEM750 3.0 39.6 1.0
C1B B:HEM750 3.0 38.1 1.0
C4D B:HEM750 3.1 34.7 1.0
C1D B:HEM750 3.1 37.1 1.0
C1A B:HEM750 3.1 34.2 1.0
C4A B:HEM750 3.1 33.1 1.0
CB B:CYS415 3.4 32.7 1.0
CHC B:HEM750 3.4 41.2 1.0
CHD B:HEM750 3.4 36.1 1.0
CHB B:HEM750 3.4 33.2 1.0
CHA B:HEM750 3.5 31.2 1.0
C2 B:JM7800 3.8 32.5 1.0
C4 B:JM7800 3.8 36.9 1.0
CA B:CYS415 4.2 32.6 1.0
C3B B:HEM750 4.2 41.6 1.0
C3C B:HEM750 4.2 36.8 1.0
C2C B:HEM750 4.2 38.9 1.0
C2B B:HEM750 4.2 39.8 1.0
C3D B:HEM750 4.3 36.6 1.0
C3A B:HEM750 4.3 30.5 1.0
C2A B:HEM750 4.3 30.5 1.0
C2D B:HEM750 4.4 36.4 1.0
C1 B:JM7800 4.4 32.6 1.0
NE1 B:TRP409 4.5 36.8 1.0
N B:GLY417 4.7 37.0 1.0
C B:CYS415 4.9 32.9 1.0
NH B:JM7800 4.9 31.3 1.0
N B:VAL416 4.9 32.9 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: Tue Aug 5 03:06:08 2025

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