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Iron in PDB 5agk: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (2S)-2-Amino-5-(2-(Methylsulfinyl) Acetimidamido)Pentanoic Acid

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (2S)-2-Amino-5-(2-(Methylsulfinyl) Acetimidamido)Pentanoic Acid

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (2S)-2-Amino-5-(2-(Methylsulfinyl) Acetimidamido)Pentanoic Acid:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (2S)-2-Amino-5-(2-(Methylsulfinyl) Acetimidamido)Pentanoic Acid, PDB code: 5agk 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) 49.373 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.749, 110.903, 164.852, 90.00, 90.00, 90.00
R / Rfree (%) 17.09 / 21.55

Other elements in 5agk:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (2S)-2-Amino-5-(2-(Methylsulfinyl) Acetimidamido)Pentanoic Acid also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (2S)-2-Amino-5-(2-(Methylsulfinyl) Acetimidamido)Pentanoic Acid (pdb code 5agk). 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (2S)-2-Amino-5-(2-(Methylsulfinyl) Acetimidamido)Pentanoic Acid, PDB code: 5agk:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5agk

Go back to Iron Binding Sites List in 5agk
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (2S)-2-Amino-5-(2-(Methylsulfinyl) Acetimidamido)Pentanoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (2S)-2-Amino-5-(2-(Methylsulfinyl) Acetimidamido)Pentanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:24.1
occ:1.00
 FE A:HEM750 0.0 24.1 1.0
ND A:HEM750 2.1 16.7 1.0
NA A:HEM750 2.1 30.2 1.0
NC A:HEM750 2.1 20.4 1.0
NB A:HEM750 2.1 26.9 1.0
SG A:CYS415 2.5 29.6 1.0
C1D A:HEM750 3.1 28.5 1.0
C4A A:HEM750 3.1 25.6 1.0
C4C A:HEM750 3.1 21.8 1.0
C1B A:HEM750 3.1 24.8 1.0
C4D A:HEM750 3.1 25.8 1.0
C1C A:HEM750 3.1 26.1 1.0
C1A A:HEM750 3.1 27.9 1.0
C4B A:HEM750 3.1 28.1 1.0
CB A:CYS415 3.3 27.8 1.0
CHD A:HEM750 3.4 26.2 1.0
CHB A:HEM750 3.4 21.5 1.0
CHA A:HEM750 3.5 27.2 1.0
CHC A:HEM750 3.5 26.2 1.0
C2 A:RGE801 3.7 34.7 1.0
CA A:CYS415 4.1 20.9 1.0
C2B A:HEM750 4.3 23.2 1.0
C2D A:HEM750 4.3 23.6 1.0
C3C A:HEM750 4.3 28.8 1.0
C3A A:HEM750 4.3 30.6 1.0
C3D A:HEM750 4.3 28.3 1.0
C3B A:HEM750 4.3 29.0 1.0
C2A A:HEM750 4.3 24.9 1.0
C2C A:HEM750 4.3 32.8 1.0
NE1 A:TRP409 4.4 28.0 1.0
C1 A:RGE801 4.5 34.8 1.0
NH A:RGE801 4.7 34.6 1.0
C A:CYS415 4.8 20.8 1.0
O4 A:RGE801 4.8 28.6 0.5
N A:GLY417 4.8 24.3 1.0
N A:VAL416 4.9 23.8 1.0
S3 A:RGE801 4.9 35.8 0.5

Iron binding site 2 out of 2 in 5agk

Go back to Iron Binding Sites List in 5agk
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (2S)-2-Amino-5-(2-(Methylsulfinyl) Acetimidamido)Pentanoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (2S)-2-Amino-5-(2-(Methylsulfinyl) Acetimidamido)Pentanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:24.7
occ:1.00
 FE B:HEM750 0.0 24.7 1.0
NC B:HEM750 2.0 27.9 1.0
NB B:HEM750 2.1 20.4 1.0
NA B:HEM750 2.1 25.1 1.0
ND B:HEM750 2.1 17.0 1.0
SG B:CYS415 2.5 26.8 1.0
C4C B:HEM750 3.0 24.8 1.0
C1D B:HEM750 3.1 27.5 1.0
C1C B:HEM750 3.1 22.9 1.0
C1B B:HEM750 3.1 28.8 1.0
C4B B:HEM750 3.1 27.5 1.0
C4A B:HEM750 3.1 18.2 1.0
C1A B:HEM750 3.1 27.5 1.0
C4D B:HEM750 3.1 26.8 1.0
CHD B:HEM750 3.4 23.9 1.0
CB B:CYS415 3.4 18.3 1.0
CHC B:HEM750 3.4 25.4 1.0
CHB B:HEM750 3.4 17.6 1.0
CHA B:HEM750 3.5 22.1 1.0
C2 B:RGE801 3.6 33.7 1.0
CA B:CYS415 4.1 20.8 1.0
C3C B:HEM750 4.3 25.9 1.0
C2C B:HEM750 4.3 19.5 1.0
C2B B:HEM750 4.3 29.7 1.0
C3B B:HEM750 4.3 31.8 1.0
C2A B:HEM750 4.3 31.7 1.0
C3A B:HEM750 4.3 25.5 1.0
C2D B:HEM750 4.3 24.6 1.0
C3D B:HEM750 4.3 26.0 1.0
C1 B:RGE801 4.4 31.0 1.0
NE1 B:TRP409 4.4 21.4 1.0
O4 B:RGE801 4.5 45.6 0.5
S3 B:RGE801 4.7 41.0 0.5
NH B:RGE801 4.8 25.6 1.0
C B:CYS415 4.8 17.7 1.0
N B:GLY417 4.8 26.2 1.0
N B:VAL416 4.9 19.3 1.0
S3 B:RGE801 5.0 30.9 0.5

Reference:

W.Tang, H.Li, E.H.Doud, Y.Chen, S.Choing, C.Plaza, N.L.Kelleher, T.L.Poulos, R.B.Silverman. Mechanism of Inactivation of Neuronal Nitric Oxide Synthase By (S)-2-Amino-5-(2-(Methylthio)Acetimidamido)Pentanoic Acid. J.Am.Chem.Soc. V. 137 5980 2015.
ISSN: ISSN 0002-7863
PubMed: 25874809
DOI: 10.1021/JACS.5B01202
Page generated: Mon Aug 5 19:35:18 2024

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