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Iron in PDB 3rqo: Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine

Enzymatic activity of Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine

All present enzymatic activity of Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine, PDB code: 3rqo was solved by H.Li, S.L.Delker, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.11 / 2.08
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.084, 106.643, 156.516, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 22.1

Other elements in 3rqo:

The structure of Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine also contains other interesting chemical elements:

Arsenic (As) 2 atoms
Chlorine (Cl) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine (pdb code 3rqo). 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 the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine, PDB code: 3rqo:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3rqo

Go back to Iron Binding Sites List in 3rqo
Iron binding site 1 out of 2 in the Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)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 the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:30.1
occ:1.00
 FE A:HEM500 0.0 30.1 1.0
ND A:HEM500 2.0 28.2 1.0
NC A:HEM500 2.0 26.9 1.0
NB A:HEM500 2.0 27.7 1.0
NA A:HEM500 2.1 29.1 1.0
SG A:CYS186 2.4 30.6 1.0
C4D A:HEM500 3.0 29.8 1.0
C1C A:HEM500 3.0 26.2 1.0
C1A A:HEM500 3.0 29.2 1.0
C1D A:HEM500 3.0 28.3 1.0
C4B A:HEM500 3.0 28.9 1.0
C1B A:HEM500 3.1 27.4 1.0
C4C A:HEM500 3.1 27.8 1.0
C4A A:HEM500 3.1 28.3 1.0
CHA A:HEM500 3.4 29.0 1.0
CHC A:HEM500 3.4 26.4 1.0
CHD A:HEM500 3.4 29.1 1.0
CHB A:HEM500 3.4 27.4 1.0
CB A:CYS186 3.4 28.4 1.0
C23 A:X2D800 4.1 42.9 1.0
C24 A:X2D800 4.2 40.3 1.0
CA A:CYS186 4.2 27.6 1.0
C3D A:HEM500 4.3 27.2 1.0
C2C A:HEM500 4.3 26.2 1.0
C2A A:HEM500 4.3 28.7 1.0
C2D A:HEM500 4.3 27.4 1.0
C3C A:HEM500 4.3 24.8 1.0
C3B A:HEM500 4.3 29.4 1.0
C2B A:HEM500 4.3 27.7 1.0
C3A A:HEM500 4.3 28.4 1.0
CL23 A:X2D800 4.3 47.5 1.0
NE1 A:TRP180 4.4 24.4 1.0
C22 A:X2D800 4.7 41.6 1.0
C25 A:X2D800 4.7 38.6 1.0
N A:GLY188 4.8 27.7 1.0
CD1 A:TRP180 4.9 25.3 1.0
C A:CYS186 4.9 27.4 1.0

Iron binding site 2 out of 2 in 3rqo

Go back to Iron Binding Sites List in 3rqo
Iron binding site 2 out of 2 in the Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)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 the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:31.4
occ:1.00
 FE B:HEM500 0.0 31.4 1.0
NA B:HEM500 2.1 31.3 1.0
NB B:HEM500 2.1 28.6 1.0
NC B:HEM500 2.1 30.0 1.0
ND B:HEM500 2.1 30.5 1.0
SG B:CYS186 2.5 29.5 1.0
C1A B:HEM500 3.0 30.7 1.0
C1C B:HEM500 3.1 29.1 1.0
C4B B:HEM500 3.1 29.7 1.0
C4C B:HEM500 3.1 29.6 1.0
C4A B:HEM500 3.1 27.0 1.0
C4D B:HEM500 3.1 31.4 1.0
C1B B:HEM500 3.1 28.0 1.0
C1D B:HEM500 3.2 29.9 1.0
CHC B:HEM500 3.4 30.3 1.0
CHA B:HEM500 3.4 28.5 1.0
CB B:CYS186 3.4 28.7 1.0
CHB B:HEM500 3.5 28.4 1.0
CHD B:HEM500 3.5 29.4 1.0
C23 B:X2D800 4.0 49.5 1.0
CL23 B:X2D800 4.1 53.3 1.0
C24 B:X2D800 4.1 47.5 1.0
CA B:CYS186 4.2 27.7 1.0
C2A B:HEM500 4.3 31.4 1.0
C2C B:HEM500 4.3 30.7 1.0
C3C B:HEM500 4.3 31.1 1.0
C3A B:HEM500 4.3 28.5 1.0
C3B B:HEM500 4.3 29.8 1.0
C2B B:HEM500 4.3 28.6 1.0
NE1 B:TRP180 4.3 29.9 1.0
C3D B:HEM500 4.3 30.9 1.0
C2D B:HEM500 4.4 29.6 1.0
C22 B:X2D800 4.7 47.2 1.0
C25 B:X2D800 4.8 45.9 1.0
N B:GLY188 4.9 29.5 1.0
C B:CYS186 5.0 27.7 1.0
CD1 B:TRP180 5.0 28.1 1.0

Reference:

H.Li, F.Xue, J.M.Kraus, H.Ji, K.J.Labby, J.Mataka, S.L.Delker, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Cyclopropyl- and Methyl-Containing Inhibitors of Neuronal Nitric Oxide Synthase. Bioorg.Med.Chem. V. 21 1333 2013.
ISSN: ISSN 0968-0896
PubMed: 23352768
DOI: 10.1016/J.BMC.2012.12.019
Page generated: Sun Aug 4 19:44:20 2024

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