Atomistry » Iron » PDB 4ccx-4cun » 4cu1
Atomistry »
  Iron »
    PDB 4ccx-4cun »
      4cu1 »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy