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Iron in PDB 7m56: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(3-Aminophenethyl)Phenoxy)Methyl)Quinolin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(3-Aminophenethyl)Phenoxy)Methyl)Quinolin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(3-Aminophenethyl)Phenoxy)Methyl)Quinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(3-Aminophenethyl)Phenoxy)Methyl)Quinolin-2-Amine, PDB code: 7m56 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) 39.55 / 1.96
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.067, 109.564, 146.436, 90, 90, 90
R / Rfree (%) 17.3 / 21

Other elements in 7m56:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(3-Aminophenethyl)Phenoxy)Methyl)Quinolin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Gadolinium (Gd) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(3-Aminophenethyl)Phenoxy)Methyl)Quinolin-2-Amine (pdb code 7m56). 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 Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(3-Aminophenethyl)Phenoxy)Methyl)Quinolin-2-Amine, PDB code: 7m56:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 7m56

Go back to Iron Binding Sites List in 7m56
Iron binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(3-Aminophenethyl)Phenoxy)Methyl)Quinolin-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 Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(3-Aminophenethyl)Phenoxy)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:30.8
occ:1.00
 FE A:HEM501 0.0 30.8 1.0
ND A:HEM501 2.1 26.1 1.0
NB A:HEM501 2.1 25.9 1.0
NA A:HEM501 2.1 27.5 1.0
NC A:HEM501 2.1 27.6 1.0
SG A:CYS184 2.3 28.9 1.0
C1A A:HEM501 3.1 31.8 1.0
C4D A:HEM501 3.1 31.7 1.0
C1B A:HEM501 3.1 31.1 1.0
C1D A:HEM501 3.1 31.1 1.0
C4B A:HEM501 3.1 33.0 1.0
C4A A:HEM501 3.1 25.4 1.0
C1C A:HEM501 3.1 29.6 1.0
C4C A:HEM501 3.1 35.6 1.0
CB A:CYS184 3.3 23.4 1.0
CHA A:HEM501 3.4 25.8 1.0
CHB A:HEM501 3.4 26.7 1.0
CHC A:HEM501 3.5 25.3 1.0
CHD A:HEM501 3.5 27.0 1.0
CA A:CYS184 4.1 25.4 1.0
C03 A:V5G503 4.1 38.4 1.0
C04 A:V5G503 4.2 37.2 1.0
C2D A:HEM501 4.3 27.6 1.0
C2B A:HEM501 4.3 27.2 1.0
C3D A:HEM501 4.3 32.5 1.0
C2A A:HEM501 4.3 38.0 1.0
C3B A:HEM501 4.3 32.5 1.0
C3A A:HEM501 4.3 33.1 1.0
C2C A:HEM501 4.3 25.8 1.0
C3C A:HEM501 4.3 31.2 1.0
NE1 A:TRP178 4.4 25.2 1.0
C02 A:V5G503 4.7 35.0 1.0
N A:GLY186 4.8 24.9 1.0
C A:CYS184 4.8 21.2 1.0
C05 A:V5G503 4.8 50.2 1.0
N A:VAL185 4.9 27.4 1.0
CD1 A:TRP178 5.0 25.0 1.0

Iron binding site 2 out of 2 in 7m56

Go back to Iron Binding Sites List in 7m56
Iron binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(3-Aminophenethyl)Phenoxy)Methyl)Quinolin-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 Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(3-Aminophenethyl)Phenoxy)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:31.1
occ:1.00
 FE B:HEM501 0.0 31.1 1.0
NA B:HEM501 2.1 30.2 1.0
NC B:HEM501 2.1 26.1 1.0
ND B:HEM501 2.2 26.9 1.0
NB B:HEM501 2.2 29.7 1.0
SG B:CYS184 2.4 25.7 1.0
C4D B:HEM501 3.1 22.9 1.0
C1A B:HEM501 3.1 22.7 1.0
C1D B:HEM501 3.1 21.6 1.0
C1B B:HEM501 3.1 23.8 1.0
C4C B:HEM501 3.1 25.6 1.0
C4A B:HEM501 3.1 22.8 1.0
C1C B:HEM501 3.1 18.6 1.0
C4B B:HEM501 3.2 26.6 1.0
CHA B:HEM501 3.4 20.6 1.0
CB B:CYS184 3.4 22.4 1.0
CHB B:HEM501 3.4 26.0 1.0
CHD B:HEM501 3.4 22.2 1.0
CHC B:HEM501 3.5 20.9 1.0
C03 B:V5G503 4.1 36.9 1.0
CA B:CYS184 4.1 20.2 1.0
C04 B:V5G503 4.2 41.9 1.0
NE1 B:TRP178 4.3 20.9 1.0
C3D B:HEM501 4.3 28.8 1.0
C2D B:HEM501 4.3 24.8 1.0
C2B B:HEM501 4.3 26.9 1.0
C2A B:HEM501 4.3 27.7 1.0
C3A B:HEM501 4.4 31.4 1.0
C2C B:HEM501 4.4 21.4 1.0
C3C B:HEM501 4.4 25.1 1.0
C3B B:HEM501 4.4 26.1 1.0
C02 B:V5G503 4.7 36.1 1.0
N B:GLY186 4.7 22.5 1.0
C B:CYS184 4.9 19.3 1.0
C05 B:V5G503 4.9 43.9 1.0
CD1 B:TRP178 4.9 21.4 1.0

Reference:

M.C.Lewis, P.M.Weerawarnab, H.Li, R.B.Silverman, T.L.Poulos. Inhibition of Bacterial Nitric Oxide Synthase As An Antimicrobial Tool in Fighting Some Antibiotic-Resistant Pathogens To Be Published.
Page generated: Thu Aug 8 08:10:56 2024

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