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Iron in PDB 3rqp: Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}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-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}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-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}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-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine, PDB code: 3rqp 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) 48.43 / 2.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.949, 106.629, 156.909, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 22.8

Other elements in 3rqp:

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

Fluorine (F) 2 atoms
Arsenic (As) 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-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine (pdb code 3rqp). 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-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine, PDB code: 3rqp:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3rqp

Go back to Iron Binding Sites List in 3rqp
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-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}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-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:27.2
occ:1.00
 FE A:HEM500 0.0 27.2 1.0
NC A:HEM500 2.0 27.8 1.0
NA A:HEM500 2.0 28.3 1.0
ND A:HEM500 2.1 28.0 1.0
NB A:HEM500 2.1 26.9 1.0
SG A:CYS186 2.4 27.5 1.0
C4C A:HEM500 3.0 25.7 1.0
C1D A:HEM500 3.0 28.3 1.0
C4A A:HEM500 3.0 28.7 1.0
C1B A:HEM500 3.0 25.5 1.0
C1C A:HEM500 3.1 24.9 1.0
C1A A:HEM500 3.1 29.9 1.0
C4D A:HEM500 3.1 29.3 1.0
C4B A:HEM500 3.1 28.1 1.0
CHD A:HEM500 3.3 27.0 1.0
CHB A:HEM500 3.4 27.4 1.0
CB A:CYS186 3.4 25.7 1.0
CHA A:HEM500 3.5 27.9 1.0
CHC A:HEM500 3.5 26.1 1.0
C25 A:X2E805 4.1 38.3 1.0
C3C A:HEM500 4.2 26.0 1.0
C24 A:X2E805 4.2 36.1 1.0
CA A:CYS186 4.2 25.2 1.0
C26 A:X2E805 4.2 36.8 1.0
C3A A:HEM500 4.3 28.7 1.0
C2C A:HEM500 4.3 25.2 1.0
C2B A:HEM500 4.3 27.7 1.0
C2A A:HEM500 4.3 30.3 1.0
C2D A:HEM500 4.3 28.2 1.0
C3B A:HEM500 4.3 29.3 1.0
C3D A:HEM500 4.4 29.3 1.0
NE1 A:TRP180 4.4 26.1 1.0
C21 A:X2E805 4.5 38.0 1.0
C23 A:X2E805 4.5 36.7 1.0
F25 A:X2E805 4.5 38.1 1.0
C22 A:X2E805 4.6 35.4 1.0
N A:GLY188 4.8 25.6 1.0
CD1 A:TRP180 4.9 26.4 1.0
C A:CYS186 5.0 25.3 1.0

Iron binding site 2 out of 2 in 3rqp

Go back to Iron Binding Sites List in 3rqp
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-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}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-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:28.2
occ:1.00
 FE B:HEM500 0.0 28.2 1.0
NB B:HEM500 2.0 26.8 1.0
NC B:HEM500 2.0 28.2 1.0
ND B:HEM500 2.1 28.3 1.0
NA B:HEM500 2.1 27.6 1.0
SG B:CYS186 2.5 26.2 1.0
C1B B:HEM500 3.0 27.3 1.0
C4B B:HEM500 3.0 28.0 1.0
C4C B:HEM500 3.0 27.7 1.0
C1C B:HEM500 3.1 28.0 1.0
C4A B:HEM500 3.1 25.5 1.0
C1A B:HEM500 3.1 27.7 1.0
C1D B:HEM500 3.1 30.1 1.0
C4D B:HEM500 3.1 28.5 1.0
CHB B:HEM500 3.4 27.6 1.0
CHC B:HEM500 3.4 29.0 1.0
CHD B:HEM500 3.4 29.2 1.0
CHA B:HEM500 3.5 28.0 1.0
CB B:CYS186 3.6 25.3 1.0
C25 B:X2E805 3.9 47.7 1.0
C26 B:X2E805 4.0 46.0 1.0
C2B B:HEM500 4.2 27.4 1.0
C3B B:HEM500 4.2 26.0 1.0
C3C B:HEM500 4.3 28.2 1.0
F25 B:X2E805 4.3 50.6 1.0
C24 B:X2E805 4.3 46.6 1.0
C2C B:HEM500 4.3 28.0 1.0
C2A B:HEM500 4.3 27.1 1.0
C3A B:HEM500 4.3 24.7 1.0
C3D B:HEM500 4.3 29.9 1.0
C2D B:HEM500 4.3 28.7 1.0
CA B:CYS186 4.4 25.4 1.0
NE1 B:TRP180 4.4 27.1 1.0
C21 B:X2E805 4.4 45.0 1.0
C23 B:X2E805 4.6 43.1 1.0
C22 B:X2E805 4.7 43.8 1.0
N B:GLY188 4.9 26.1 1.0
CD1 B:TRP180 5.0 28.4 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 19:44:25 2024

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