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Iron in PDB 4cu1: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-[(2S)-3-Amino-2-{5-[2-(6-Amino- 4-Methylpyridin-2-Yl)Ethyl]Pyridin-3-Yl}Propyl]-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-[(2S)-3-Amino-2-{5-[2-(6-Amino- 4-Methylpyridin-2-Yl)Ethyl]Pyridin-3-Yl}Propyl]-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-[(2S)-3-Amino-2-{5-[2-(6-Amino- 4-Methylpyridin-2-Yl)Ethyl]Pyridin-3-Yl}Propyl]-4- Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-[(2S)-3-Amino-2-{5-[2-(6-Amino- 4-Methylpyridin-2-Yl)Ethyl]Pyridin-3-Yl}Propyl]-4- Methylpyridin-2-Amine, PDB code: 4cu1 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) 87.04 / 1.89
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.335, 105.170, 155.044, 90.00, 90.00, 90.00
R / Rfree (%) 16.971 / 20.479

Other elements in 4cu1:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-[(2S)-3-Amino-2-{5-[2-(6-Amino- 4-Methylpyridin-2-Yl)Ethyl]Pyridin-3-Yl}Propyl]-4- Methylpyridin-2-Amine also contains other interesting chemical elements:

Arsenic (As) 1 atom
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-[(2S)-3-Amino-2-{5-[2-(6-Amino- 4-Methylpyridin-2-Yl)Ethyl]Pyridin-3-Yl}Propyl]-4- Methylpyridin-2-Amine (pdb code 4cu1). 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-[(2S)-3-Amino-2-{5-[2-(6-Amino- 4-Methylpyridin-2-Yl)Ethyl]Pyridin-3-Yl}Propyl]-4- Methylpyridin-2-Amine, PDB code: 4cu1:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4cu1

Go back to Iron Binding Sites List in 4cu1
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-[(2S)-3-Amino-2-{5-[2-(6-Amino- 4-Methylpyridin-2-Yl)Ethyl]Pyridin-3-Yl}Propyl]-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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-[(2S)-3-Amino-2-{5-[2-(6-Amino- 4-Methylpyridin-2-Yl)Ethyl]Pyridin-3-Yl}Propyl]-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:28.8
occ:1.00
 FE A:HEM500 0.0 28.8 1.0
ND A:HEM500 1.9 27.3 1.0
NA A:HEM500 2.0 29.3 1.0
NC A:HEM500 2.1 28.5 1.0
NB A:HEM500 2.1 29.1 1.0
SG A:CYS186 2.5 30.4 1.0
C1D A:HEM500 2.9 27.7 1.0
C4D A:HEM500 2.9 27.0 1.0
C1A A:HEM500 3.0 29.3 1.0
C4A A:HEM500 3.0 28.4 1.0
C4B A:HEM500 3.0 27.9 1.0
C4C A:HEM500 3.0 26.7 1.0
C1B A:HEM500 3.0 28.5 1.0
C1C A:HEM500 3.1 27.3 1.0
CHB A:HEM500 3.4 28.7 1.0
CHA A:HEM500 3.4 29.0 1.0
CB A:CYS186 3.4 27.5 1.0
CHD A:HEM500 3.4 27.1 1.0
CHC A:HEM500 3.5 26.1 1.0
C03 A:71S800 3.9 35.2 1.0
C04 A:71S800 3.9 39.5 1.0
CA A:CYS186 4.1 27.7 1.0
C07 A:71S800 4.1 37.6 1.0
C2A A:HEM500 4.2 28.0 1.0
C3A A:HEM500 4.2 27.5 1.0
C2D A:HEM500 4.2 28.5 1.0
C3D A:HEM500 4.2 27.6 1.0
C2C A:HEM500 4.2 25.4 1.0
C3C A:HEM500 4.2 25.8 1.0
C2B A:HEM500 4.3 27.9 1.0
C3B A:HEM500 4.3 29.2 1.0
NE1 A:TRP180 4.3 29.5 1.0
C02 A:71S800 4.4 32.1 1.0
C05 A:71S800 4.5 37.1 1.0
N A:GLY188 4.7 30.1 1.0
C A:CYS186 4.9 28.6 1.0
N01 A:71S800 4.9 35.3 1.0
CD1 A:TRP180 4.9 28.1 1.0
C06 A:71S800 4.9 39.6 1.0

Iron binding site 2 out of 2 in 4cu1

Go back to Iron Binding Sites List in 4cu1
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-[(2S)-3-Amino-2-{5-[2-(6-Amino- 4-Methylpyridin-2-Yl)Ethyl]Pyridin-3-Yl}Propyl]-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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-[(2S)-3-Amino-2-{5-[2-(6-Amino- 4-Methylpyridin-2-Yl)Ethyl]Pyridin-3-Yl}Propyl]-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:32.5
occ:1.00
 FE B:HEM500 0.0 32.5 1.0
ND B:HEM500 1.9 29.3 1.0
NA B:HEM500 2.0 32.7 1.0
NC B:HEM500 2.1 31.9 1.0
NB B:HEM500 2.1 33.2 1.0
SG B:CYS186 2.5 35.0 1.0
C4D B:HEM500 2.9 32.9 1.0
C1D B:HEM500 2.9 30.2 1.0
C1A B:HEM500 3.0 32.8 1.0
C4A B:HEM500 3.0 31.8 1.0
C4C B:HEM500 3.0 30.1 1.0
C1B B:HEM500 3.0 34.0 1.0
C4B B:HEM500 3.1 35.5 1.0
C1C B:HEM500 3.1 35.4 1.0
CHD B:HEM500 3.4 29.6 1.0
CHB B:HEM500 3.4 31.9 1.0
CHA B:HEM500 3.4 31.4 1.0
CB B:CYS186 3.4 29.4 1.0
CHC B:HEM500 3.5 34.3 1.0
C03 B:71S800 4.0 38.4 1.0
C04 B:71S800 4.1 46.0 1.0
CA B:CYS186 4.2 30.2 1.0
C3D B:HEM500 4.2 32.1 1.0
C3A B:HEM500 4.2 33.2 1.0
C2A B:HEM500 4.2 35.1 1.0
C2D B:HEM500 4.2 31.8 1.0
C3C B:HEM500 4.2 33.4 1.0
C2C B:HEM500 4.3 32.6 1.0
NE1 B:TRP180 4.3 31.6 1.0
C2B B:HEM500 4.3 35.7 1.0
C07 B:71S800 4.3 41.6 1.0
C3B B:HEM500 4.3 33.9 1.0
C02 B:71S800 4.5 36.0 1.0
C05 B:71S800 4.6 42.7 1.0
N B:GLY188 4.8 32.2 1.0
CD1 B:TRP180 4.9 32.5 1.0
C B:CYS186 4.9 28.0 1.0
N01 B:71S800 5.0 37.0 1.0

Reference:

S.Kang, W.Tang, H.Li, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Nitric Oxide Synthase Inhibitors That Interact with Both A Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem. V. 57 4382 2014.
ISSN: ISSN 0022-2623
PubMed: 24758147
DOI: 10.1021/JM5004182
Page generated: Mon Aug 5 00:41:55 2024

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