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Iron in PDB 4c39: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((((3S, 5R)-5-(((6-Amino-4-Methylpyridin- 2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((((3S, 5R)-5-(((6-Amino-4-Methylpyridin- 2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4- Methylpyridin-2-Amine

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

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((((3S, 5R)-5-(((6-Amino-4-Methylpyridin- 2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4- Methylpyridin-2-Amine, PDB code: 4c39 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) 92.19 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.929, 110.870, 164.439, 90.00, 90.00, 90.00
R / Rfree (%) 18.057 / 22.79

Other elements in 4c39:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((((3S, 5R)-5-(((6-Amino-4-Methylpyridin- 2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4- Methylpyridin-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 Heme Domain in Complex with 6-((((3S, 5R)-5-(((6-Amino-4-Methylpyridin- 2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4- Methylpyridin-2-Amine (pdb code 4c39). 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 6-((((3S, 5R)-5-(((6-Amino-4-Methylpyridin- 2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4- Methylpyridin-2-Amine, PDB code: 4c39:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4c39

Go back to Iron Binding Sites List in 4c39
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((((3S, 5R)-5-(((6-Amino-4-Methylpyridin- 2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4- Methylpyridin-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 Heme Domain in Complex with 6-((((3S, 5R)-5-(((6-Amino-4-Methylpyridin- 2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:29.2
occ:1.00
 FE A:HEM750 0.0 29.2 1.0
NC A:HEM750 2.0 28.1 1.0
NA A:HEM750 2.0 32.2 1.0
ND A:HEM750 2.1 32.9 1.0
NB A:HEM750 2.1 33.0 1.0
SG A:CYS415 2.4 30.7 1.0
C4C A:HEM750 3.0 28.9 1.0
C1D A:HEM750 3.1 30.3 1.0
C1C A:HEM750 3.1 29.3 1.0
C4A A:HEM750 3.1 31.5 1.0
C1A A:HEM750 3.1 29.7 1.0
C4D A:HEM750 3.1 31.7 1.0
C4B A:HEM750 3.2 33.0 1.0
C1B A:HEM750 3.2 31.9 1.0
CB A:CYS415 3.3 28.2 1.0
CHD A:HEM750 3.4 29.4 1.0
CHC A:HEM750 3.5 32.5 1.0
CHB A:HEM750 3.5 29.3 1.0
CHA A:HEM750 3.6 29.5 1.0
C04 A:Q16800 4.0 31.0 1.0
CA A:CYS415 4.1 28.2 1.0
C03 A:Q16800 4.1 28.9 1.0
C07 A:Q16800 4.2 29.0 1.0
C3C A:HEM750 4.3 30.3 1.0
C2C A:HEM750 4.4 30.3 1.0
NE1 A:TRP409 4.4 29.4 1.0
C2D A:HEM750 4.4 30.0 1.0
C3D A:HEM750 4.4 31.0 1.0
C3A A:HEM750 4.4 31.1 1.0
C2A A:HEM750 4.4 35.7 1.0
C05 A:Q16800 4.5 31.3 1.0
C3B A:HEM750 4.5 33.5 1.0
C2B A:HEM750 4.5 34.5 1.0
C02 A:Q16800 4.6 31.9 1.0
N A:GLY417 4.8 29.5 1.0
C A:CYS415 4.8 28.0 1.0
C06 A:Q16800 5.0 37.8 1.0
CD1 A:TRP409 5.0 28.5 1.0

Iron binding site 2 out of 2 in 4c39

Go back to Iron Binding Sites List in 4c39
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((((3S, 5R)-5-(((6-Amino-4-Methylpyridin- 2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4- Methylpyridin-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 Heme Domain in Complex with 6-((((3S, 5R)-5-(((6-Amino-4-Methylpyridin- 2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy)Methyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:28.1
occ:1.00
 FE B:HEM750 0.0 28.1 1.0
NC B:HEM750 2.0 26.7 1.0
NA B:HEM750 2.0 31.9 1.0
NB B:HEM750 2.1 27.6 1.0
ND B:HEM750 2.1 28.8 1.0
SG B:CYS415 2.3 25.2 1.0
C1C B:HEM750 3.0 26.3 1.0
C4C B:HEM750 3.1 26.9 1.0
C4B B:HEM750 3.1 30.2 1.0
C1A B:HEM750 3.1 28.7 1.0
C4A B:HEM750 3.1 29.5 1.0
C1D B:HEM750 3.1 26.9 1.0
C1B B:HEM750 3.1 30.3 1.0
C4D B:HEM750 3.2 27.4 1.0
CB B:CYS415 3.4 25.1 1.0
CHC B:HEM750 3.4 29.4 1.0
CHD B:HEM750 3.5 26.6 1.0
CHA B:HEM750 3.5 27.4 1.0
CHB B:HEM750 3.5 31.1 1.0
C04 B:Q16800 4.0 32.0 1.0
CA B:CYS415 4.1 25.8 1.0
C03 B:Q16800 4.1 30.4 1.0
C05 B:Q16800 4.2 31.8 1.0
C07 B:Q16800 4.3 34.1 1.0
C3C B:HEM750 4.3 26.6 1.0
C2C B:HEM750 4.3 27.1 1.0
C2A B:HEM750 4.3 31.7 1.0
NE1 B:TRP409 4.4 28.8 1.0
C3A B:HEM750 4.4 30.7 1.0
C3B B:HEM750 4.4 33.3 1.0
C3D B:HEM750 4.5 28.5 1.0
C2D B:HEM750 4.5 27.8 1.0
C2B B:HEM750 4.5 31.0 1.0
C02 B:Q16800 4.5 33.0 1.0
C06 B:Q16800 4.6 37.3 1.0
N01 B:Q16800 4.7 31.2 1.0
N B:GLY417 4.8 27.9 1.0
C B:CYS415 4.8 26.0 1.0
N B:VAL416 4.9 25.8 1.0
CD1 B:TRP409 5.0 27.2 1.0

Reference:

Q.Jing, H.Li, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. An Accessible Chiral Linker to Enhance Potency and Selectivity of Neuronal Nitric Oxide Synthase Inhibitors. Acs Med.Chem.Lett. V. 5 56 2014.
ISSN: ISSN 1948-5875
PubMed: 24660051
DOI: 10.1021/ML400381S
Page generated: Mon Aug 5 00:14:31 2024

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