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Iron in PDB 3jt5: Structure of Neuronal Nitric Oxide Synthase Heme Domain Complexed with N~5~-[2-(Ethylsulfanyl)Ethanimidoyl]-L-Ornithine

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

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain 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 Complexed with N~5~-[2-(Ethylsulfanyl)Ethanimidoyl]-L-Ornithine, PDB code: 3jt5 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) 35.72 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.020, 111.172, 164.374, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 21

Other elements in 3jt5:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain 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 Complexed with N~5~-[2-(Ethylsulfanyl)Ethanimidoyl]-L-Ornithine (pdb code 3jt5). 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-(Ethylsulfanyl)Ethanimidoyl]-L-Ornithine, PDB code: 3jt5:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3jt5

Go back to Iron Binding Sites List in 3jt5
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain 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 Complexed with N~5~-[2-(Ethylsulfanyl)Ethanimidoyl]-L-Ornithine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:27.8
occ:1.00
 FE A:HEM750 0.0 27.8 1.0
NB A:HEM750 2.0 27.8 1.0
NA A:HEM750 2.0 27.6 1.0
NC A:HEM750 2.1 26.1 1.0
ND A:HEM750 2.1 26.0 1.0
SG A:CYS415 2.3 27.7 1.0
S3 A:JM7800 2.8 32.4 1.0
C4A A:HEM750 3.0 25.2 1.0
C1B A:HEM750 3.0 28.1 1.0
C4C A:HEM750 3.1 23.8 1.0
C1C A:HEM750 3.1 27.2 1.0
C4B A:HEM750 3.1 29.1 1.0
C1A A:HEM750 3.1 25.4 1.0
C4D A:HEM750 3.1 28.4 1.0
C1D A:HEM750 3.1 25.8 1.0
CHB A:HEM750 3.4 25.3 1.0
CB A:CYS415 3.4 27.2 1.0
CHD A:HEM750 3.4 26.8 1.0
CHC A:HEM750 3.5 27.6 1.0
CHA A:HEM750 3.5 26.4 1.0
C4 A:JM7800 3.8 28.2 1.0
C2 A:JM7800 4.0 29.6 1.0
CA A:CYS415 4.1 26.4 1.0
C3A A:HEM750 4.3 27.0 1.0
C2B A:HEM750 4.3 27.9 1.0
C2A A:HEM750 4.3 28.1 1.0
C3C A:HEM750 4.3 25.6 1.0
C3B A:HEM750 4.3 28.6 1.0
C2C A:HEM750 4.3 26.9 1.0
C3D A:HEM750 4.4 28.9 1.0
C2D A:HEM750 4.4 27.7 1.0
NE1 A:TRP409 4.5 27.3 1.0
C1 A:JM7800 4.6 31.2 1.0
C A:CYS415 4.9 26.7 1.0
N A:GLY417 4.9 27.1 1.0

Iron binding site 2 out of 2 in 3jt5

Go back to Iron Binding Sites List in 3jt5
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain 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 Complexed with N~5~-[2-(Ethylsulfanyl)Ethanimidoyl]-L-Ornithine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:27.2
occ:1.00
 FE B:HEM750 0.0 27.2 1.0
NB B:HEM750 2.0 27.1 1.0
NA B:HEM750 2.0 27.3 1.0
NC B:HEM750 2.0 24.7 1.0
ND B:HEM750 2.1 24.9 1.0
SG B:CYS415 2.3 26.1 1.0
S3 B:JM7800 2.7 35.7 1.0
C4B B:HEM750 3.0 29.4 1.0
C1B B:HEM750 3.0 27.3 1.0
C1C B:HEM750 3.0 24.3 1.0
C1A B:HEM750 3.1 28.3 1.0
C4A B:HEM750 3.1 27.6 1.0
C4C B:HEM750 3.1 25.5 1.0
C4D B:HEM750 3.1 26.2 1.0
C1D B:HEM750 3.1 26.1 1.0
CB B:CYS415 3.3 23.8 1.0
CHC B:HEM750 3.4 28.5 1.0
CHB B:HEM750 3.4 26.0 1.0
CHD B:HEM750 3.4 25.0 1.0
CHA B:HEM750 3.5 26.0 1.0
C2 B:JM7800 3.8 32.4 1.0
C4 B:JM7800 3.9 33.1 1.0
CA B:CYS415 4.2 24.4 1.0
C3B B:HEM750 4.2 30.3 1.0
C2B B:HEM750 4.2 30.7 1.0
C2C B:HEM750 4.3 25.3 1.0
C2A B:HEM750 4.3 27.7 1.0
C3C B:HEM750 4.3 23.6 1.0
C3A B:HEM750 4.3 28.1 1.0
C3D B:HEM750 4.3 26.4 1.0
C2D B:HEM750 4.4 24.7 1.0
C1 B:JM7800 4.4 32.7 1.0
NE1 B:TRP409 4.5 24.6 1.0
N B:GLY417 4.8 24.9 1.0
C B:CYS415 4.9 24.0 1.0
NH B:JM7800 4.9 29.3 1.0
N B:VAL416 4.9 24.2 1.0
NE B:JM7800 4.9 32.0 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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