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Iron in PDB 5vvg: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile, PDB code: 5vvg 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) 62.79 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.410, 106.050, 155.820, 90.00, 90.00, 90.00
R / Rfree (%) 16.6 / 21.5

Other elements in 5vvg:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Arsenic (As) 2 atoms
Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile (pdb code 5vvg). 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 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile, PDB code: 5vvg:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5vvg

Go back to Iron Binding Sites List in 5vvg
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile


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 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:29.4
occ:1.00
 FE A:HEM501 0.0 29.4 1.0
NA A:HEM501 2.0 28.0 1.0
NB A:HEM501 2.1 20.0 1.0
NC A:HEM501 2.1 25.6 1.0
ND A:HEM501 2.1 27.1 1.0
SG A:CYS186 2.3 31.7 1.0
C1A A:HEM501 3.0 22.9 1.0
C4D A:HEM501 3.0 30.9 1.0
C4B A:HEM501 3.1 29.5 1.0
C1C A:HEM501 3.1 27.8 1.0
C04 A:9PM503 3.1 22.7 1.0
C4A A:HEM501 3.1 32.4 1.0
C1B A:HEM501 3.1 31.0 1.0
C4C A:HEM501 3.1 21.1 1.0
C1D A:HEM501 3.2 26.6 1.0
CB A:CYS186 3.3 29.0 1.0
CHA A:HEM501 3.3 28.6 1.0
C03 A:9PM503 3.4 28.7 1.0
CHC A:HEM501 3.4 28.9 1.0
CHB A:HEM501 3.5 35.3 1.0
CHD A:HEM501 3.5 31.6 1.0
C05 A:9PM503 3.9 25.8 1.0
CA A:CYS186 4.1 25.1 1.0
C2A A:HEM501 4.3 26.9 1.0
NE1 A:TRP180 4.3 25.9 1.0
C3A A:HEM501 4.3 28.4 1.0
C3D A:HEM501 4.3 26.6 1.0
C3B A:HEM501 4.3 27.7 1.0
C2B A:HEM501 4.3 31.6 1.0
C2C A:HEM501 4.3 28.4 1.0
C02 A:9PM503 4.3 31.8 1.0
C3C A:HEM501 4.3 27.2 1.0
C2D A:HEM501 4.4 29.1 1.0
C06 A:9PM503 4.4 34.5 1.0
N A:GLY188 4.7 30.6 1.0
C10 A:9PM503 4.7 32.0 1.0
C A:CYS186 4.8 35.4 1.0
N01 A:9PM503 4.9 27.4 1.0
CD1 A:TRP180 5.0 27.8 1.0
CA A:GLY188 5.0 24.2 1.0
N A:VAL187 5.0 34.8 1.0

Iron binding site 2 out of 2 in 5vvg

Go back to Iron Binding Sites List in 5vvg
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile


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 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:33.3
occ:1.00
 FE B:HEM501 0.0 33.3 1.0
NC B:HEM501 2.1 33.5 1.0
NA B:HEM501 2.1 42.5 1.0
ND B:HEM501 2.1 27.6 1.0
NB B:HEM501 2.1 34.9 1.0
SG B:CYS186 2.4 33.3 1.0
C4C B:HEM501 3.1 28.8 1.0
C1D B:HEM501 3.1 35.6 1.0
C4A B:HEM501 3.1 39.8 1.0
C1B B:HEM501 3.1 31.3 1.0
C1A B:HEM501 3.1 40.3 1.0
C04 B:9PM503 3.1 32.4 1.0
C4D B:HEM501 3.1 34.4 1.0
C1C B:HEM501 3.1 35.3 1.0
C4B B:HEM501 3.2 43.3 1.0
C03 B:9PM503 3.4 36.9 1.0
CB B:CYS186 3.4 27.8 1.0
CHD B:HEM501 3.4 26.7 1.0
CHB B:HEM501 3.4 35.8 1.0
CHA B:HEM501 3.5 27.7 1.0
CHC B:HEM501 3.5 33.7 1.0
C05 B:9PM503 4.0 39.4 1.0
CA B:CYS186 4.1 31.8 1.0
NE1 B:TRP180 4.3 30.9 1.0
C3C B:HEM501 4.3 38.5 1.0
C3A B:HEM501 4.3 37.7 1.0
C2A B:HEM501 4.3 40.0 1.0
C2B B:HEM501 4.3 39.3 1.0
C2D B:HEM501 4.3 35.6 1.0
C2C B:HEM501 4.3 37.5 1.0
C3D B:HEM501 4.3 37.3 1.0
C02 B:9PM503 4.4 41.5 1.0
C3B B:HEM501 4.4 44.8 1.0
C06 B:9PM503 4.5 41.0 1.0
N B:GLY188 4.7 24.8 1.0
C10 B:9PM503 4.9 42.9 1.0
C B:CYS186 4.9 29.6 1.0
CD1 B:TRP180 4.9 29.2 1.0
CA B:GLY188 5.0 23.0 1.0

Reference:

A.V.Pensa, M.A.Cinelli, H.Li, G.Chreifi, P.Mukherjee, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines As Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem. V. 60 7146 2017.
ISSN: ISSN 1520-4804
PubMed: 28776992
DOI: 10.1021/ACS.JMEDCHEM.7B00835
Page generated: Tue Aug 6 11:01:49 2024

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