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Iron in PDB 5agp: 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: 5agp 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) 91.91 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.867, 110.622, 164.205, 90.00, 90.00, 90.00
R / Rfree (%) 19.633 / 25.102

Other elements in 5agp:

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 5agp). 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: 5agp:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5agp

Go back to Iron Binding Sites List in 5agp
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:28.8
occ:1.00
FE A:HEM750 0.0 28.8 1.0
ND A:HEM750 1.9 29.1 1.0
NA A:HEM750 2.0 29.1 1.0
NB A:HEM750 2.1 29.1 1.0
NC A:HEM750 2.1 29.0 1.0
SG A:CYS415 2.3 27.5 1.0
S3 A:VUR800 2.7 54.4 1.0
C4D A:HEM750 2.9 30.0 1.0
C1D A:HEM750 2.9 29.5 1.0
C1A A:HEM750 3.0 29.0 1.0
C4A A:HEM750 3.0 28.8 1.0
C4C A:HEM750 3.1 27.3 1.0
C1B A:HEM750 3.1 29.9 1.0
C4B A:HEM750 3.1 30.2 1.0
C1C A:HEM750 3.1 28.3 1.0
CHA A:HEM750 3.4 28.7 1.0
CHB A:HEM750 3.4 28.1 1.0
CHD A:HEM750 3.4 28.5 1.0
CB A:CYS415 3.4 24.6 1.0
CHC A:HEM750 3.5 29.1 1.0
CA A:CYS415 4.1 24.2 1.0
C3D A:HEM750 4.1 29.2 1.0
C2D A:HEM750 4.2 29.1 1.0
C2 A:VUR800 4.2 47.3 1.0
C2A A:HEM750 4.2 30.5 1.0
C3A A:HEM750 4.2 30.2 1.0
C3C A:HEM750 4.2 29.1 1.0
C2B A:HEM750 4.3 29.7 1.0
C2C A:HEM750 4.3 28.8 1.0
C3B A:HEM750 4.3 30.7 1.0
NE1 A:TRP409 4.4 27.4 1.0
C1 A:VUR800 4.7 49.1 1.0
C A:CYS415 4.9 24.2 1.0
NH A:VUR800 4.9 40.6 1.0
N A:GLY417 4.9 24.1 1.0

Iron binding site 2 out of 2 in 5agp

Go back to Iron Binding Sites List in 5agp
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:24.3
occ:1.00
FE B:HEM750 0.0 24.3 1.0
ND B:HEM750 1.9 23.5 1.0
NA B:HEM750 2.0 25.3 1.0
NB B:HEM750 2.1 24.7 1.0
NC B:HEM750 2.1 23.5 1.0
SG B:CYS415 2.3 24.4 1.0
S3 B:VUR800 2.7 50.0 1.0
C4D B:HEM750 2.9 25.2 1.0
C1D B:HEM750 2.9 24.2 1.0
C1A B:HEM750 3.0 24.9 1.0
C4B B:HEM750 3.0 26.5 1.0
C4C B:HEM750 3.0 23.4 1.0
C4A B:HEM750 3.0 25.4 1.0
C1C B:HEM750 3.1 23.5 1.0
C1B B:HEM750 3.1 25.9 1.0
CHA B:HEM750 3.4 24.7 1.0
CHD B:HEM750 3.4 23.7 1.0
CHC B:HEM750 3.4 25.4 1.0
CB B:CYS415 3.4 22.3 1.0
CHB B:HEM750 3.5 25.1 1.0
C2 B:VUR800 4.0 44.5 1.0
C2A B:HEM750 4.2 26.9 1.0
C3D B:HEM750 4.2 26.4 1.0
CA B:CYS415 4.2 22.7 1.0
C2D B:HEM750 4.2 24.7 1.0
C3A B:HEM750 4.2 26.3 1.0
C3C B:HEM750 4.2 22.9 1.0
C2C B:HEM750 4.3 23.5 1.0
C3B B:HEM750 4.3 27.1 1.0
C2B B:HEM750 4.3 26.4 1.0
NE1 B:TRP409 4.5 21.0 1.0
C1 B:VUR800 4.5 46.2 1.0
NH B:VUR800 4.8 36.4 1.0
C B:CYS415 4.9 23.4 1.0
N B:GLY417 4.9 25.0 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: Sun Dec 13 15:56:14 2020

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