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Iron in PDB 6pow: Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine

Enzymatic activity of Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine

All present enzymatic activity of Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine, PDB code: 6pow was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 59.69 / 2.15
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.700, 152.710, 108.770, 90.00, 90.79, 90.00
R / Rfree (%) 21.1 / 27.7

Other elements in 6pow:

The structure of Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Gadolinium (Gd) 4 atoms
Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine (pdb code 6pow). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine, PDB code: 6pow:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 6pow

Go back to Iron Binding Sites List in 6pow
Iron binding site 1 out of 4 in the Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-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 Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:42.6
occ:1.00
 FE A:HEM501 0.0 42.6 1.0
ND A:HEM501 2.0 40.5 1.0
NC A:HEM501 2.1 49.9 1.0
NB A:HEM501 2.1 45.4 1.0
NA A:HEM501 2.1 47.5 1.0
SG A:CYS184 2.3 32.3 1.0
C4D A:HEM501 3.0 46.8 1.0
C1D A:HEM501 3.1 52.1 1.0
C1A A:HEM501 3.1 41.5 1.0
C4B A:HEM501 3.1 45.8 1.0
C1C A:HEM501 3.1 48.8 1.0
C4C A:HEM501 3.1 51.0 1.0
C1B A:HEM501 3.1 47.1 1.0
C4A A:HEM501 3.1 50.6 1.0
CB A:CYS184 3.4 34.7 1.0
CHA A:HEM501 3.4 38.0 1.0
CHC A:HEM501 3.4 47.4 1.0
CHD A:HEM501 3.5 47.7 1.0
CHB A:HEM501 3.5 48.5 1.0
C04 A:OUA503 3.8 56.9 1.0
C11 A:OUA503 4.0 63.7 1.0
C03 A:OUA503 4.0 51.9 1.0
C05 A:OUA503 4.1 62.2 1.0
CA A:CYS184 4.1 39.8 1.0
C3D A:HEM501 4.2 59.7 1.0
C2D A:HEM501 4.2 58.2 1.0
C3B A:HEM501 4.3 47.0 1.0
C2B A:HEM501 4.3 43.6 1.0
NE1 A:TRP178 4.3 56.2 1.0
C2C A:HEM501 4.3 48.7 1.0
C2A A:HEM501 4.3 49.8 1.0
C3C A:HEM501 4.3 50.2 1.0
C3A A:HEM501 4.4 48.3 1.0
C02 A:OUA503 4.5 52.8 1.0
C06 A:OUA503 4.5 67.8 1.0
C10 A:OUA503 4.6 64.3 1.0
N01 A:OUA503 4.8 56.9 1.0
C A:CYS184 4.9 40.6 1.0
CD1 A:TRP178 4.9 49.5 1.0
N A:VAL185 5.0 40.8 1.0

Iron binding site 2 out of 4 in 6pow

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Iron binding site 2 out of 4 in the Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-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 Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:24.1
occ:1.00
 FE B:HEM501 0.0 24.1 1.0
ND B:HEM501 2.0 26.3 1.0
NA B:HEM501 2.0 27.5 1.0
NB B:HEM501 2.1 26.7 1.0
NC B:HEM501 2.1 20.7 1.0
SG B:CYS184 2.3 22.7 1.0
C4D B:HEM501 3.0 25.9 1.0
C1A B:HEM501 3.0 15.2 1.0
C1D B:HEM501 3.1 28.6 1.0
C4B B:HEM501 3.1 30.1 1.0
C1B B:HEM501 3.1 30.7 1.0
C4A B:HEM501 3.1 30.4 1.0
C1C B:HEM501 3.1 28.2 1.0
C4C B:HEM501 3.2 24.0 1.0
CHA B:HEM501 3.3 17.5 1.0
CB B:CYS184 3.4 23.8 1.0
CHC B:HEM501 3.5 25.9 1.0
CHD B:HEM501 3.5 22.8 1.0
CHB B:HEM501 3.5 17.8 1.0
C04 B:OUA502 3.8 35.5 1.0
C11 B:OUA502 4.0 28.8 1.0
CA B:CYS184 4.0 22.0 1.0
C05 B:OUA502 4.1 28.5 1.0
C03 B:OUA502 4.2 24.0 1.0
C3D B:HEM501 4.2 29.3 1.0
C2D B:HEM501 4.2 27.9 1.0
C2A B:HEM501 4.3 28.8 1.0
C2B B:HEM501 4.3 33.0 1.0
C3B B:HEM501 4.3 27.9 1.0
C3A B:HEM501 4.3 26.8 1.0
C2C B:HEM501 4.4 27.0 1.0
C3C B:HEM501 4.4 25.0 1.0
NE1 B:TRP178 4.4 28.2 1.0
C06 B:OUA502 4.4 40.9 1.0
C10 B:OUA502 4.6 32.0 1.0
C02 B:OUA502 4.7 26.0 1.0
N B:GLY186 4.8 31.2 1.0
C B:CYS184 4.8 25.9 1.0
N01 B:OUA502 4.9 28.5 1.0
CD1 B:TRP178 5.0 18.3 1.0

Iron binding site 3 out of 4 in 6pow

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Iron binding site 3 out of 4 in the Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe502

b:36.7
occ:1.00
 FE C:HEM502 0.0 36.7 1.0
ND C:HEM502 2.1 43.3 1.0
NA C:HEM502 2.1 44.4 1.0
NC C:HEM502 2.1 43.1 1.0
NB C:HEM502 2.1 41.2 1.0
SG C:CYS184 2.4 32.8 1.0
C4D C:HEM502 3.0 49.9 1.0
C4B C:HEM502 3.1 43.0 1.0
C1C C:HEM502 3.1 49.4 1.0
C1A C:HEM502 3.1 43.0 1.0
C1D C:HEM502 3.1 44.6 1.0
C1B C:HEM502 3.1 41.9 1.0
C4A C:HEM502 3.1 36.1 1.0
C4C C:HEM502 3.2 42.6 1.0
CB C:CYS184 3.4 39.3 1.0
CHC C:HEM502 3.4 46.9 1.0
CHA C:HEM502 3.4 45.3 1.0
CHB C:HEM502 3.5 25.0 1.0
CHD C:HEM502 3.5 39.5 1.0
C04 C:OUA504 3.9 48.3 1.0
C03 C:OUA504 4.0 48.9 1.0
CA C:CYS184 4.1 34.1 1.0
C11 C:OUA504 4.1 53.6 1.0
C05 C:OUA504 4.2 54.1 1.0
C3D C:HEM502 4.3 46.8 1.0
C3B C:HEM502 4.3 39.3 1.0
C2D C:HEM502 4.3 40.2 1.0
C2A C:HEM502 4.3 46.6 1.0
C2B C:HEM502 4.3 39.7 1.0
C2C C:HEM502 4.3 47.6 1.0
C3A C:HEM502 4.3 32.9 1.0
C3C C:HEM502 4.4 43.8 1.0
NE1 C:TRP178 4.4 45.3 1.0
C02 C:OUA504 4.5 55.8 1.0
C10 C:OUA504 4.7 57.0 1.0
C06 C:OUA504 4.8 59.0 1.0
N01 C:OUA504 4.8 58.3 1.0
N C:GLY186 4.8 34.7 1.0
C C:CYS184 4.8 25.0 1.0
N C:VAL185 5.0 24.1 1.0
CD1 C:TRP178 5.0 48.4 1.0

Iron binding site 4 out of 4 in 6pow

Go back to Iron Binding Sites List in 6pow
Iron binding site 4 out of 4 in the Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:23.6
occ:1.00
 FE D:HEM501 0.0 23.6 1.0
ND D:HEM501 2.0 26.6 1.0
NA D:HEM501 2.1 21.0 1.0
NB D:HEM501 2.1 17.4 1.0
NC D:HEM501 2.1 23.1 1.0
SG D:CYS184 2.3 20.4 1.0
C1D D:HEM501 3.0 26.2 1.0
C4A D:HEM501 3.0 17.9 1.0
C4C D:HEM501 3.0 20.2 1.0
C1B D:HEM501 3.0 24.0 1.0
C4D D:HEM501 3.1 31.0 1.0
C1A D:HEM501 3.2 18.3 1.0
C4B D:HEM501 3.2 25.0 1.0
C1C D:HEM501 3.2 19.6 1.0
CHD D:HEM501 3.3 26.5 1.0
CHB D:HEM501 3.3 21.9 1.0
CB D:CYS184 3.3 24.3 1.0
CHC D:HEM501 3.5 30.2 1.0
CHA D:HEM501 3.6 20.8 1.0
C04 D:OUA502 3.8 30.1 1.0
C11 D:OUA502 3.9 25.9 1.0
CA D:CYS184 4.0 18.3 1.0
C05 D:OUA502 4.0 29.4 1.0
C03 D:OUA502 4.1 21.2 1.0
C2D D:HEM501 4.3 27.2 1.0
C3A D:HEM501 4.3 29.6 1.0
C2B D:HEM501 4.3 29.1 1.0
C3D D:HEM501 4.3 34.4 1.0
C3C D:HEM501 4.3 24.9 1.0
C2A D:HEM501 4.3 28.7 1.0
C3B D:HEM501 4.4 28.6 1.0
C2C D:HEM501 4.4 26.1 1.0
C06 D:OUA502 4.5 42.8 1.0
NE1 D:TRP178 4.5 26.7 1.0
C10 D:OUA502 4.6 35.5 1.0
C02 D:OUA502 4.6 23.1 1.0
N D:GLY186 4.7 25.6 1.0
C D:CYS184 4.8 24.7 1.0
N01 D:OUA502 4.8 36.0 1.0
N D:VAL185 4.9 31.4 1.0

Reference:

M.A.Cinelli, C.T.Reidl, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target An Isoform-Specific Aspartate. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32302123
DOI: 10.1021/ACS.JMEDCHEM.9B01573
Page generated: Sun Dec 13 16:49:32 2020

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