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

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

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

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-2-Amino-5-(2-Mercaptoacetimidamido) Pentanoic Acid, PDB code: 5ago 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) 38.955 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.951, 110.660, 164.563, 90.00, 90.00, 90.00
R / Rfree (%) 17.57 / 21.48

Other elements in 5ago:

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

Iron binding site 1 out of 2 in 5ago

Go back to Iron Binding Sites List in 5ago
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-2-Amino-5-(2-Mercaptoacetimidamido) 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 (S)-2-Amino-5-(2-Mercaptoacetimidamido) Pentanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:16.4
occ:1.00
 FE A:HEM750 0.0 16.4 1.0
ND A:HEM750 2.0 14.7 1.0
NA A:HEM750 2.1 20.9 1.0
NB A:HEM750 2.1 17.0 1.0
NC A:HEM750 2.1 14.0 1.0
SG A:CYS415 2.5 17.7 1.0
S3 A:VUR800 2.9 29.7 0.2
C1A A:HEM750 3.0 16.5 1.0
C4D A:HEM750 3.0 17.3 1.0
C1D A:HEM750 3.1 18.5 1.0
C4A A:HEM750 3.1 21.8 1.0
C4C A:HEM750 3.1 15.0 1.0
C1C A:HEM750 3.1 15.8 1.0
C1B A:HEM750 3.1 14.8 1.0
C4B A:HEM750 3.1 20.0 1.0
CB A:CYS415 3.4 12.2 1.0
CHA A:HEM750 3.4 16.0 1.0
CHD A:HEM750 3.4 20.9 1.0
CHB A:HEM750 3.5 19.8 1.0
CHC A:HEM750 3.5 19.0 1.0
C2 A:VUR800 3.8 46.3 0.2
C2 A:VUR800 4.0 45.5 0.8
CA A:CYS415 4.1 11.4 1.0
C2A A:HEM750 4.3 24.3 1.0
C3D A:HEM750 4.3 15.9 1.0
C2D A:HEM750 4.3 15.9 1.0
C3A A:HEM750 4.3 24.9 1.0
C2B A:HEM750 4.3 16.8 1.0
C2C A:HEM750 4.3 18.5 1.0
C3C A:HEM750 4.3 18.6 1.0
C3B A:HEM750 4.3 16.2 1.0
C1 A:VUR800 4.5 47.6 0.8
C1 A:VUR800 4.5 47.3 0.2
NE1 A:TRP409 4.5 17.8 1.0
C A:CYS415 4.8 13.2 1.0
N A:GLY417 4.9 15.3 1.0
NH A:VUR800 4.9 43.4 0.8
N A:VAL416 4.9 18.9 1.0

Iron binding site 2 out of 2 in 5ago

Go back to Iron Binding Sites List in 5ago
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-2-Amino-5-(2-Mercaptoacetimidamido) 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 (S)-2-Amino-5-(2-Mercaptoacetimidamido) Pentanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:15.0
occ:1.00
 FE B:HEM750 0.0 15.0 1.0
NB B:HEM750 2.0 15.5 1.0
ND B:HEM750 2.1 14.8 1.0
NC B:HEM750 2.1 8.7 1.0
NA B:HEM750 2.1 15.6 1.0
SG B:CYS415 2.5 15.2 1.0
S3 B:VUR800 3.0 34.7 0.2
C4B B:HEM750 3.0 20.2 1.0
C4D B:HEM750 3.1 15.8 1.0
C1C B:HEM750 3.1 12.8 1.0
C1B B:HEM750 3.1 18.1 1.0
C1D B:HEM750 3.1 20.9 1.0
C1A B:HEM750 3.1 16.8 1.0
C4C B:HEM750 3.1 12.6 1.0
C4A B:HEM750 3.1 13.2 1.0
CHC B:HEM750 3.4 18.3 1.0
CB B:CYS415 3.4 9.5 1.0
CHA B:HEM750 3.4 9.9 1.0
CHD B:HEM750 3.4 16.7 1.0
CHB B:HEM750 3.5 15.3 1.0
C2 B:VUR800 3.8 45.0 0.2
C2 B:VUR800 3.9 45.2 0.8
CA B:CYS415 4.2 11.2 1.0
C3B B:HEM750 4.3 17.4 1.0
C2B B:HEM750 4.3 19.0 1.0
C2A B:HEM750 4.3 26.9 1.0
C3D B:HEM750 4.3 16.7 1.0
C2C B:HEM750 4.3 10.3 1.0
C3C B:HEM750 4.3 12.3 1.0
C2D B:HEM750 4.3 18.2 1.0
C3A B:HEM750 4.3 20.9 1.0
NE1 B:TRP409 4.4 13.3 1.0
C1 B:VUR800 4.5 45.9 0.2
C1 B:VUR800 4.6 47.2 0.8
NH B:VUR800 4.9 43.5 0.2
C B:CYS415 4.9 11.7 1.0
N B:GLY417 4.9 13.5 1.0
N B:VAL416 5.0 10.2 1.0

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 19:38:00 2024

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