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Iron in PDB 5adm: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Aminomethyl)Phenoxy)Methyl) Quinolin-2-Amine

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

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

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Aminomethyl)Phenoxy)Methyl) Quinolin-2-Amine, PDB code: 5adm 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) 46.975 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.902, 106.847, 156.901, 90.00, 90.00, 90.00
R / Rfree (%) 15.62 / 20.57

Other elements in 5adm:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Aminomethyl)Phenoxy)Methyl) Quinolin-2-Amine 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 7-((3-Aminomethyl)Phenoxy)Methyl) Quinolin-2-Amine (pdb code 5adm). 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 7-((3-Aminomethyl)Phenoxy)Methyl) Quinolin-2-Amine, PDB code: 5adm:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5adm

Go back to Iron Binding Sites List in 5adm
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Aminomethyl)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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Aminomethyl)Phenoxy)Methyl) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:18.2
occ:1.00
 FE A:HEM500 0.0 18.2 1.0
NC A:HEM500 2.0 11.0 1.0
NA A:HEM500 2.0 15.8 1.0
NB A:HEM500 2.1 6.5 1.0
ND A:HEM500 2.1 11.2 1.0
SG A:CYS186 2.4 17.2 1.0
C4C A:HEM500 3.0 14.8 1.0
C1D A:HEM500 3.1 16.7 1.0
C1B A:HEM500 3.1 8.3 1.0
C1A A:HEM500 3.1 13.8 1.0
C4D A:HEM500 3.1 15.5 1.0
C4A A:HEM500 3.1 11.7 1.0
C1C A:HEM500 3.1 12.4 1.0
C4B A:HEM500 3.1 11.4 1.0
CB A:CYS186 3.3 17.9 1.0
CHD A:HEM500 3.4 15.0 1.0
C04 A:9M9800 3.4 21.4 1.0
CHB A:HEM500 3.4 10.8 1.0
CHA A:HEM500 3.4 13.7 1.0
CHC A:HEM500 3.5 15.9 1.0
C03 A:9M9800 3.8 25.8 1.0
C05 A:9M9800 3.8 21.4 1.0
CA A:CYS186 4.0 19.8 1.0
C06 A:9M9800 4.2 25.1 1.0
NE1 A:TRP180 4.2 16.6 1.0
C3C A:HEM500 4.2 12.8 1.0
C2B A:HEM500 4.3 10.9 1.0
C2D A:HEM500 4.3 13.3 1.0
C2A A:HEM500 4.3 19.8 1.0
C2C A:HEM500 4.3 14.0 1.0
C3D A:HEM500 4.3 14.2 1.0
C3A A:HEM500 4.3 18.2 1.0
C3B A:HEM500 4.3 10.1 1.0
C02 A:9M9800 4.6 25.6 1.0
C10 A:9M9800 4.6 22.6 1.0
N A:GLY188 4.7 17.8 1.0
C A:CYS186 4.8 25.7 1.0
N A:VAL187 4.9 21.8 1.0
N01 A:9M9800 4.9 22.7 1.0
CD1 A:TRP180 5.0 15.3 1.0

Iron binding site 2 out of 2 in 5adm

Go back to Iron Binding Sites List in 5adm
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Aminomethyl)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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Aminomethyl)Phenoxy)Methyl) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:20.7
occ:1.00
 FE B:HEM500 0.0 20.7 1.0
NC B:HEM500 2.1 18.2 1.0
NA B:HEM500 2.1 19.5 1.0
NB B:HEM500 2.1 18.3 1.0
ND B:HEM500 2.1 23.1 1.0
SG B:CYS186 2.3 19.0 1.0
C4C B:HEM500 3.1 19.9 1.0
C4A B:HEM500 3.1 18.0 1.0
C1B B:HEM500 3.1 18.9 1.0
C1D B:HEM500 3.1 25.6 1.0
C1C B:HEM500 3.1 21.7 1.0
C1A B:HEM500 3.1 19.8 1.0
C4D B:HEM500 3.1 19.6 1.0
C4B B:HEM500 3.1 21.9 1.0
C04 B:9M9800 3.2 24.0 1.0
CB B:CYS186 3.4 17.7 1.0
CHB B:HEM500 3.4 15.7 1.0
CHD B:HEM500 3.4 23.8 1.0
CHA B:HEM500 3.5 19.1 1.0
CHC B:HEM500 3.5 17.6 1.0
C03 B:9M9800 3.7 29.9 1.0
C05 B:9M9800 3.7 28.2 1.0
C06 B:9M9800 4.1 33.1 1.0
CA B:CYS186 4.1 15.1 1.0
C3A B:HEM500 4.3 21.9 1.0
C3C B:HEM500 4.3 20.4 1.0
C2B B:HEM500 4.3 22.3 1.0
NE1 B:TRP180 4.3 22.6 1.0
C2C B:HEM500 4.3 20.9 1.0
C2A B:HEM500 4.3 22.0 1.0
C3B B:HEM500 4.3 21.3 1.0
C2D B:HEM500 4.3 22.7 1.0
C3D B:HEM500 4.4 18.9 1.0
C02 B:9M9800 4.6 31.0 1.0
C10 B:9M9800 4.6 34.8 1.0
N B:GLY188 4.7 22.7 1.0
C B:CYS186 4.8 14.9 1.0
N01 B:9M9800 4.9 30.2 1.0
N B:VAL187 4.9 18.8 1.0
CD1 B:TRP180 5.0 17.3 1.0

Reference:

M.A.Cinelli, H.Li, A.V.Pensa, S.Kang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Phenyl Ether- and Aniline-Containing 2-Aminoquinolines As Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 58 8694 2015.
ISSN: ISSN 0022-2623
PubMed: 26469213
DOI: 10.1021/ACS.JMEDCHEM.5B01330
Page generated: Sun Dec 13 15:55:59 2020

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