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Iron in PDB 5vv8: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile

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- Methylbenzonitrile

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- Methylbenzonitrile:
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- Methylbenzonitrile, PDB code: 5vv8 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) 53.19 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.800, 106.380, 156.280, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 20.8

Other elements in 5vv8:

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- Methylbenzonitrile also contains other interesting chemical elements:

Arsenic (As) 2 atoms
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 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile (pdb code 5vv8). 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- Methylbenzonitrile, PDB code: 5vv8:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5vv8

Go back to Iron Binding Sites List in 5vv8
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- Methylbenzonitrile


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- Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:26.4
occ:1.00
 FE A:HEM501 0.0 26.4 1.0
NC A:HEM501 2.1 26.1 1.0
NA A:HEM501 2.1 26.9 1.0
NB A:HEM501 2.1 19.1 1.0
ND A:HEM501 2.1 20.6 1.0
SG A:CYS186 2.4 26.4 1.0
C4C A:HEM501 3.0 23.9 1.0
C1D A:HEM501 3.0 24.7 1.0
C4A A:HEM501 3.1 28.1 1.0
C1B A:HEM501 3.1 22.9 1.0
C1A A:HEM501 3.1 27.9 1.0
C1C A:HEM501 3.1 23.0 1.0
C4B A:HEM501 3.1 27.6 1.0
C4D A:HEM501 3.1 23.3 1.0
C04 A:9P7503 3.2 22.4 1.0
CB A:CYS186 3.3 26.3 1.0
CHD A:HEM501 3.3 26.4 1.0
C03 A:9P7503 3.4 22.5 1.0
CHB A:HEM501 3.4 27.7 1.0
CHA A:HEM501 3.5 24.8 1.0
CHC A:HEM501 3.5 26.1 1.0
C05 A:9P7503 4.0 29.1 1.0
CA A:CYS186 4.1 26.1 1.0
NE1 A:TRP180 4.2 27.0 1.0
C3C A:HEM501 4.3 24.1 1.0
C3A A:HEM501 4.3 26.1 1.0
C2B A:HEM501 4.3 22.4 1.0
C2D A:HEM501 4.3 23.3 1.0
C2C A:HEM501 4.3 24.3 1.0
C2A A:HEM501 4.3 26.1 1.0
C3B A:HEM501 4.3 26.8 1.0
C3D A:HEM501 4.4 21.4 1.0
C02 A:9P7503 4.4 28.1 1.0
C06 A:9P7503 4.6 28.8 1.0
N A:GLY188 4.7 23.5 1.0
C A:CYS186 4.8 29.9 1.0
CD1 A:TRP180 4.9 30.1 1.0
C10 A:9P7503 4.9 26.3 1.0
N A:VAL187 5.0 28.1 1.0
N01 A:9P7503 5.0 24.8 1.0

Iron binding site 2 out of 2 in 5vv8

Go back to Iron Binding Sites List in 5vv8
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- Methylbenzonitrile


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- Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:29.1
occ:1.00
 FE B:HEM501 0.0 29.1 1.0
ND B:HEM501 2.1 26.1 1.0
NC B:HEM501 2.1 27.5 1.0
NA B:HEM501 2.1 29.2 1.0
NB B:HEM501 2.1 26.2 1.0
SG B:CYS186 2.4 27.9 1.0
C1D B:HEM501 3.1 30.8 1.0
C4C B:HEM501 3.1 26.2 1.0
C4D B:HEM501 3.1 27.3 1.0
C1A B:HEM501 3.1 30.7 1.0
C1C B:HEM501 3.1 26.2 1.0
C4A B:HEM501 3.1 25.3 1.0
C1B B:HEM501 3.1 27.0 1.0
C4B B:HEM501 3.1 28.9 1.0
C04 B:9P7503 3.2 28.5 1.0
CB B:CYS186 3.3 27.1 1.0
CHD B:HEM501 3.4 27.7 1.0
C03 B:9P7503 3.4 30.5 1.0
CHA B:HEM501 3.5 24.3 1.0
CHB B:HEM501 3.5 28.1 1.0
CHC B:HEM501 3.5 26.1 1.0
C05 B:9P7503 4.1 31.1 1.0
CA B:CYS186 4.1 29.3 1.0
NE1 B:TRP180 4.2 28.2 1.0
C2D B:HEM501 4.3 31.7 1.0
C3D B:HEM501 4.3 30.1 1.0
C3C B:HEM501 4.3 28.7 1.0
C2C B:HEM501 4.3 29.2 1.0
C2B B:HEM501 4.3 26.5 1.0
C3B B:HEM501 4.4 27.2 1.0
C2A B:HEM501 4.4 30.3 1.0
C3A B:HEM501 4.4 22.4 1.0
C02 B:9P7503 4.4 31.4 1.0
C06 B:9P7503 4.6 28.8 1.0
N B:GLY188 4.7 27.7 1.0
C B:CYS186 4.8 26.2 1.0
CD1 B:TRP180 4.9 29.2 1.0
N B:VAL187 4.9 29.8 1.0
C10 B:9P7503 4.9 29.2 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 11:01:46 2024

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