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Iron in PDB 4ims: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl)) Bis(4-Methylpyridin-2-Amine)

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl)) Bis(4-Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl)) Bis(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 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl)) Bis(4-Methylpyridin-2-Amine), PDB code: 4ims 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) 50.00 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.845, 110.418, 164.106, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 23.5

Other elements in 4ims:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl)) Bis(4-Methylpyridin-2-Amine) also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms
Zinc (Zn) 3 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl)) Bis(4-Methylpyridin-2-Amine) (pdb code 4ims). 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 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl)) Bis(4-Methylpyridin-2-Amine), PDB code: 4ims:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4ims

Go back to Iron Binding Sites List in 4ims
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl)) Bis(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 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl)) Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:35.0
occ:1.00
 FE A:HEM801 0.0 35.0 1.0
NC A:HEM801 2.0 34.2 1.0
NA A:HEM801 2.0 35.2 1.0
ND A:HEM801 2.1 33.3 1.0
NB A:HEM801 2.1 35.5 1.0
SG A:CYS415 2.3 37.0 1.0
C4C A:HEM801 3.0 33.5 1.0
C4A A:HEM801 3.1 37.8 1.0
C1D A:HEM801 3.1 35.1 1.0
C1C A:HEM801 3.1 34.4 1.0
C1A A:HEM801 3.1 34.1 1.0
C4D A:HEM801 3.1 35.5 1.0
C4B A:HEM801 3.1 35.5 1.0
C1B A:HEM801 3.1 36.4 1.0
CB A:CYS415 3.4 36.6 1.0
CHD A:HEM801 3.4 34.1 1.0
CHB A:HEM801 3.5 36.5 1.0
CHC A:HEM801 3.5 36.1 1.0
CHA A:HEM801 3.6 32.9 1.0
C14 A:12S802 4.0 40.6 1.0
C15 A:12S802 4.1 36.0 1.0
CA A:CYS415 4.1 36.8 1.0
C13 A:12S802 4.2 41.8 1.0
C17 A:12S802 4.3 41.0 1.0
C3C A:HEM801 4.3 36.6 1.0
NE1 A:TRP409 4.3 40.4 1.0
C3A A:HEM801 4.4 37.1 1.0
C2C A:HEM801 4.4 37.2 1.0
C2A A:HEM801 4.4 39.7 1.0
C3D A:HEM801 4.4 36.6 1.0
C2D A:HEM801 4.4 35.2 1.0
C3B A:HEM801 4.4 37.4 1.0
C2B A:HEM801 4.5 39.4 1.0
C16 A:12S802 4.5 44.5 1.0
C12 A:12S802 4.6 50.8 1.0
N11 A:12S802 4.8 41.7 1.0
N A:GLY417 4.8 36.3 1.0
C A:CYS415 4.9 35.0 1.0

Iron binding site 2 out of 2 in 4ims

Go back to Iron Binding Sites List in 4ims
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl)) Bis(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 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl)) Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:33.5
occ:1.00
 FE B:HEM801 0.0 33.5 1.0
NA B:HEM801 2.0 39.1 1.0
NC B:HEM801 2.0 33.2 1.0
NB B:HEM801 2.1 35.8 1.0
ND B:HEM801 2.1 35.7 1.0
SG B:CYS415 2.3 33.3 1.0
C4C B:HEM801 3.0 33.0 1.0
C4A B:HEM801 3.1 37.5 1.0
C1A B:HEM801 3.1 39.6 1.0
C1C B:HEM801 3.1 35.1 1.0
C4B B:HEM801 3.1 37.0 1.0
C1D B:HEM801 3.1 32.1 1.0
C1B B:HEM801 3.1 36.3 1.0
C4D B:HEM801 3.2 38.5 1.0
CB B:CYS415 3.3 30.8 1.0
CHD B:HEM801 3.4 32.3 1.0
CHB B:HEM801 3.5 34.1 1.0
CHC B:HEM801 3.5 38.4 1.0
CHA B:HEM801 3.6 38.1 1.0
C14 B:12S802 4.0 40.3 1.0
C13 B:12S802 4.1 41.7 1.0
CA B:CYS415 4.2 30.4 1.0
C15 B:12S802 4.2 36.4 1.0
C3C B:HEM801 4.3 34.1 1.0
C2A B:HEM801 4.4 40.9 1.0
C3A B:HEM801 4.4 39.3 1.0
C2C B:HEM801 4.4 36.1 1.0
NE1 B:TRP409 4.4 31.8 1.0
C12 B:12S802 4.4 45.6 1.0
C3B B:HEM801 4.4 36.9 1.0
C17 B:12S802 4.5 39.3 1.0
C2B B:HEM801 4.5 37.2 1.0
C2D B:HEM801 4.5 34.2 1.0
C16 B:12S802 4.5 38.6 1.0
C3D B:HEM801 4.5 37.5 1.0
N11 B:12S802 4.6 41.8 1.0
N B:GLY417 4.7 32.5 1.0
C B:CYS415 4.9 31.8 1.0
N B:VAL416 5.0 30.1 1.0

Reference:

H.Huang, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Structure-Guided Design of Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 56 3024 2013.
ISSN: ISSN 0022-2623
PubMed: 23451760
DOI: 10.1021/JM4000984
Page generated: Mon Aug 5 04:11:18 2024

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