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Iron in PDB 4cx5: Structure of Rat Neuronal Nitric Oxide Synthase H341L Mutant Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-( (5-(Pyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin- 2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase H341L Mutant Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-( (5-(Pyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin- 2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase H341L Mutant Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-( (5-(Pyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin- 2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase H341L Mutant Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-( (5-(Pyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin- 2-Amine, PDB code: 4cx5 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) 91.98 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.061, 110.741, 164.186, 90.00, 90.00, 90.00
R / Rfree (%) 19.061 / 22.608

Other elements in 4cx5:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase H341L Mutant Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-( (5-(Pyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin- 2-Amine 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 H341L Mutant Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-( (5-(Pyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin- 2-Amine (pdb code 4cx5). 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 H341L Mutant Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-( (5-(Pyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin- 2-Amine, PDB code: 4cx5:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4cx5

Go back to Iron Binding Sites List in 4cx5
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase H341L Mutant Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-( (5-(Pyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin- 2-Amine


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 H341L Mutant Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-( (5-(Pyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:24.8
occ:1.00
 FE A:HEM750 0.0 24.8 1.0
ND A:HEM750 1.9 24.8 1.0
NA A:HEM750 2.0 26.8 1.0
NB A:HEM750 2.1 26.7 1.0
NC A:HEM750 2.1 25.0 1.0
SG A:CYS415 2.5 25.4 1.0
C4D A:HEM750 2.9 26.7 1.0
C1D A:HEM750 3.0 24.4 1.0
C1A A:HEM750 3.0 26.8 1.0
C4A A:HEM750 3.0 27.7 1.0
C1C A:HEM750 3.0 25.8 1.0
C4B A:HEM750 3.1 27.3 1.0
C1B A:HEM750 3.1 27.3 1.0
C4C A:HEM750 3.1 24.8 1.0
CHA A:HEM750 3.4 25.4 1.0
CHC A:HEM750 3.4 26.4 1.0
CB A:CYS415 3.4 23.5 1.0
CHB A:HEM750 3.4 27.0 1.0
CHD A:HEM750 3.5 24.9 1.0
C24 A:HW8800 3.9 30.9 1.0
C25 A:HW8800 4.0 32.7 1.0
CA A:CYS415 4.2 23.2 1.0
C2A A:HEM750 4.2 28.1 1.0
C3D A:HEM750 4.2 25.8 1.0
C2D A:HEM750 4.2 25.0 1.0
C3A A:HEM750 4.2 27.9 1.0
C2C A:HEM750 4.3 25.9 1.0
C3C A:HEM750 4.3 25.5 1.0
C2B A:HEM750 4.3 28.6 1.0
C3B A:HEM750 4.3 28.3 1.0
C23 A:HW8800 4.3 32.7 1.0
C26 A:HW8800 4.4 37.5 1.0
NE1 A:TRP409 4.5 24.8 1.0
C22 A:HW8800 4.8 31.3 1.0
N21 A:HW8800 4.8 33.4 1.0
N A:GLY417 4.9 25.8 1.0
C A:CYS415 4.9 24.1 1.0

Iron binding site 2 out of 2 in 4cx5

Go back to Iron Binding Sites List in 4cx5
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase H341L Mutant Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-( (5-(Pyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin- 2-Amine


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 H341L Mutant Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-( (5-(Pyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:23.6
occ:1.00
 FE B:HEM750 0.0 23.6 1.0
ND B:HEM750 1.9 23.3 1.0
NA B:HEM750 2.0 23.7 1.0
NB B:HEM750 2.1 24.4 1.0
NC B:HEM750 2.1 22.9 1.0
SG B:CYS415 2.5 23.0 1.0
C4D B:HEM750 2.9 23.0 1.0
C1A B:HEM750 3.0 24.1 1.0
C1D B:HEM750 3.0 22.6 1.0
C4B B:HEM750 3.0 24.4 1.0
C4A B:HEM750 3.1 24.5 1.0
C1C B:HEM750 3.1 23.3 1.0
C1B B:HEM750 3.1 24.2 1.0
C4C B:HEM750 3.1 22.4 1.0
CHA B:HEM750 3.4 23.1 1.0
CHC B:HEM750 3.4 23.8 1.0
CB B:CYS415 3.4 20.9 1.0
CHD B:HEM750 3.5 22.7 1.0
CHB B:HEM750 3.5 25.2 1.0
C25 B:HW8800 3.9 30.6 1.0
C24 B:HW8800 4.0 28.9 1.0
C2A B:HEM750 4.2 24.8 1.0
CA B:CYS415 4.2 21.3 1.0
C3D B:HEM750 4.2 23.6 1.0
C2D B:HEM750 4.2 22.9 1.0
C3A B:HEM750 4.2 24.4 1.0
C3C B:HEM750 4.3 22.5 1.0
C2C B:HEM750 4.3 22.5 1.0
C2B B:HEM750 4.3 25.7 1.0
C3B B:HEM750 4.3 25.9 1.0
C26 B:HW8800 4.3 33.2 1.0
C23 B:HW8800 4.4 28.5 1.0
NE1 B:TRP409 4.5 23.6 1.0
N21 B:HW8800 4.7 30.2 1.0
C22 B:HW8800 4.7 29.6 1.0
N B:GLY417 4.9 23.4 1.0
C B:CYS415 4.9 22.3 1.0
C14 B:HW8800 4.9 35.0 1.0

Reference:

H.Li, J.Jamal, S.L.Delker, C.Plaza, H.Ji, Q.Jing, H.Huang, S.Kang, R.B.Silverman, T.L.Poulos. Mobility of A Conserved Tyrosine Residue Controls Isoform- Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases. Biochemistry V. 53 5272 2014.
ISSN: ISSN 0006-2960
PubMed: 25089924
DOI: 10.1021/BI500561H
Page generated: Tue Aug 5 09:40:09 2025

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