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Iron in PDB 3q99: Structure of Neuronal Nitric Oxide Synthase in the Ferric State in Complex with N~5~-[(3-(Ethylsulfanyl)Propanimidoyl]-L-Ornithine

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase in the Ferric State in Complex with N~5~-[(3-(Ethylsulfanyl)Propanimidoyl]-L-Ornithine

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase in the Ferric State in Complex with N~5~-[(3-(Ethylsulfanyl)Propanimidoyl]-L-Ornithine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Neuronal Nitric Oxide Synthase in the Ferric State in Complex with N~5~-[(3-(Ethylsulfanyl)Propanimidoyl]-L-Ornithine, PDB code: 3q99 was solved by H.Li, T.Doukov, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.26 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.165, 111.422, 164.214, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 23.9

Other elements in 3q99:

The structure of Structure of Neuronal Nitric Oxide Synthase in the Ferric State in Complex with N~5~-[(3-(Ethylsulfanyl)Propanimidoyl]-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 in the Ferric State in Complex with N~5~-[(3-(Ethylsulfanyl)Propanimidoyl]-L-Ornithine (pdb code 3q99). 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 in the Ferric State in Complex with N~5~-[(3-(Ethylsulfanyl)Propanimidoyl]-L-Ornithine, PDB code: 3q99:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3q99

Go back to Iron Binding Sites List in 3q99
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase in the Ferric State in Complex with N~5~-[(3-(Ethylsulfanyl)Propanimidoyl]-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 in the Ferric State in Complex with N~5~-[(3-(Ethylsulfanyl)Propanimidoyl]-L-Ornithine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:23.0
occ:1.00
 FE A:HEM750 0.0 23.0 1.0
NA A:HEM750 2.0 24.6 1.0
NC A:HEM750 2.0 21.8 1.0
ND A:HEM750 2.1 22.2 1.0
NB A:HEM750 2.1 22.1 1.0
SG A:CYS415 2.3 21.2 1.0
S4 A:JM8800 2.5 34.6 1.0
C4A A:HEM750 3.0 23.6 1.0
C4C A:HEM750 3.0 20.7 1.0
C1D A:HEM750 3.1 22.1 1.0
C1A A:HEM750 3.1 24.1 1.0
C1B A:HEM750 3.1 25.5 1.0
C4D A:HEM750 3.1 22.4 1.0
C1C A:HEM750 3.1 22.4 1.0
C4B A:HEM750 3.1 22.5 1.0
CHD A:HEM750 3.4 21.6 1.0
CB A:CYS415 3.4 20.5 1.0
CHB A:HEM750 3.4 24.9 1.0
CHA A:HEM750 3.5 21.4 1.0
C3 A:JM8800 3.5 33.7 1.0
CHC A:HEM750 3.5 22.2 1.0
C5 A:JM8800 3.7 36.9 1.0
CA A:CYS415 4.1 20.2 1.0
C3A A:HEM750 4.2 24.5 1.0
C2A A:HEM750 4.2 25.2 1.0
C3C A:HEM750 4.2 20.7 1.0
C2C A:HEM750 4.3 22.1 1.0
C3D A:HEM750 4.3 22.0 1.0
C2D A:HEM750 4.3 21.3 1.0
C2B A:HEM750 4.3 24.1 1.0
C3B A:HEM750 4.3 24.0 1.0
NE1 A:TRP409 4.6 22.9 1.0
C2 A:JM8800 4.8 33.2 1.0
C A:CYS415 4.9 20.4 1.0
N A:GLY417 4.9 21.0 1.0

Iron binding site 2 out of 2 in 3q99

Go back to Iron Binding Sites List in 3q99
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase in the Ferric State in Complex with N~5~-[(3-(Ethylsulfanyl)Propanimidoyl]-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 in the Ferric State in Complex with N~5~-[(3-(Ethylsulfanyl)Propanimidoyl]-L-Ornithine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:21.8
occ:1.00
 FE B:HEM750 0.0 21.8 1.0
NB B:HEM750 2.0 21.6 1.0
ND B:HEM750 2.0 18.3 1.0
NA B:HEM750 2.0 21.4 1.0
NC B:HEM750 2.0 20.2 1.0
SG B:CYS415 2.3 19.9 1.0
S4 B:JM8800 2.6 33.2 1.0
C1B B:HEM750 3.0 21.2 1.0
C4C B:HEM750 3.0 18.6 1.0
C1A B:HEM750 3.0 20.2 1.0
C4A B:HEM750 3.0 21.1 1.0
C1D B:HEM750 3.0 18.9 1.0
C4D B:HEM750 3.0 19.5 1.0
C4B B:HEM750 3.1 22.4 1.0
C1C B:HEM750 3.1 19.0 1.0
CB B:CYS415 3.3 18.5 1.0
CHD B:HEM750 3.4 19.8 1.0
CHB B:HEM750 3.4 20.3 1.0
CHA B:HEM750 3.4 17.7 1.0
CHC B:HEM750 3.4 20.3 1.0
C5 B:JM8800 3.6 33.1 1.0
C3 B:JM8800 3.7 33.0 1.0
CA B:CYS415 4.1 19.2 1.0
C2A B:HEM750 4.2 21.4 1.0
C3C B:HEM750 4.2 17.7 1.0
C3A B:HEM750 4.2 22.2 1.0
C2B B:HEM750 4.3 22.8 1.0
C2C B:HEM750 4.3 19.4 1.0
C3B B:HEM750 4.3 22.6 1.0
C3D B:HEM750 4.3 20.9 1.0
C2D B:HEM750 4.3 19.4 1.0
NE1 B:TRP409 4.5 18.9 1.0
C2 B:JM8800 4.8 32.9 1.0
C B:CYS415 4.9 19.4 1.0
N B:GLY417 4.9 21.9 1.0
C1 B:JM8800 4.9 32.3 1.0
N B:VAL416 5.0 19.9 1.0

Reference:

T.Doukov, H.Li, A.Sharma, J.D.Martell, S.M.Soltis, R.B.Silverman, T.L.Poulos. Temperature-Dependent Spin Crossover in Neuronal Nitric Oxide Synthase Bound with the Heme-Coordinating Thioether Inhibitors. J.Am.Chem.Soc. V. 133 8326 2011.
ISSN: ISSN 0002-7863
PubMed: 21534614
DOI: 10.1021/JA201466V
Page generated: Sun Dec 13 15:18:45 2020

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