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Iron in PDB 6pp4: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine

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

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-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-(Aminomethyl)-4-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pp4 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) 43.15 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.170, 152.480, 109.140, 90.00, 90.86, 90.00
R / Rfree (%) 18.7 / 23.8

Other elements in 6pp4:

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

Chlorine (Cl) 4 atoms
Gadolinium (Gd) 3 atoms
Zinc (Zn) 2 atoms

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-(Aminomethyl)-4-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine (pdb code 6pp4). 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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pp4:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 6pp4

Go back to Iron Binding Sites List in 6pp4
Iron binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-3-Ylmethoxy)Phenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:39.6
occ:1.00
 FE A:HEM501 0.0 39.6 1.0
NA A:HEM501 2.1 48.2 1.0
NB A:HEM501 2.1 47.2 1.0
ND A:HEM501 2.1 42.5 1.0
NC A:HEM501 2.1 46.8 1.0
SG A:CYS184 2.3 36.5 1.0
C1B A:HEM501 3.0 54.9 1.0
C4A A:HEM501 3.0 51.0 1.0
C1D A:HEM501 3.1 56.0 1.0
C4B A:HEM501 3.1 47.0 1.0
C1A A:HEM501 3.1 43.6 1.0
C4D A:HEM501 3.1 48.4 1.0
C4C A:HEM501 3.1 50.5 1.0
C1C A:HEM501 3.2 44.5 1.0
CHB A:HEM501 3.4 56.3 1.0
CB A:CYS184 3.5 33.5 1.0
CHD A:HEM501 3.5 53.2 1.0
CHC A:HEM501 3.5 42.4 1.0
CHA A:HEM501 3.5 39.5 1.0
C04 A:OUS504 3.7 48.4 1.0
C11 A:OUS504 3.9 49.7 1.0
C05 A:OUS504 3.9 48.9 1.0
C03 A:OUS504 4.0 47.8 1.0
CA A:CYS184 4.1 31.9 1.0
C2B A:HEM501 4.2 49.2 1.0
C3A A:HEM501 4.3 50.5 1.0
C06 A:OUS504 4.3 49.0 1.0
C3B A:HEM501 4.3 44.0 1.0
C2A A:HEM501 4.3 53.8 1.0
C2D A:HEM501 4.3 58.8 1.0
C3D A:HEM501 4.3 60.0 1.0
C3C A:HEM501 4.4 51.5 1.0
C2C A:HEM501 4.4 43.1 1.0
C10 A:OUS504 4.4 46.9 1.0
C02 A:OUS504 4.5 47.0 1.0
NE1 A:TRP178 4.5 41.0 1.0
N01 A:OUS504 4.7 43.5 1.0
N A:GLY186 4.8 34.0 1.0
C A:CYS184 4.9 36.0 1.0
N A:VAL185 5.0 35.1 1.0

Iron binding site 2 out of 4 in 6pp4

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

b:26.3
occ:1.00
 FE B:HEM501 0.0 26.3 1.0
NA B:HEM501 2.1 32.2 1.0
ND B:HEM501 2.1 31.6 1.0
NB B:HEM501 2.1 29.6 1.0
NC B:HEM501 2.1 28.3 1.0
SG B:CYS184 2.3 22.9 1.0
C4A B:HEM501 3.0 30.5 1.0
C4D B:HEM501 3.1 33.5 1.0
C1D B:HEM501 3.1 30.4 1.0
C1B B:HEM501 3.1 27.5 1.0
C1A B:HEM501 3.1 31.2 1.0
C4C B:HEM501 3.1 28.2 1.0
C4B B:HEM501 3.2 33.1 1.0
C1C B:HEM501 3.2 33.6 1.0
CB B:CYS184 3.3 21.7 1.0
CHB B:HEM501 3.4 22.4 1.0
CHD B:HEM501 3.4 24.1 1.0
CHA B:HEM501 3.4 32.6 1.0
CHC B:HEM501 3.6 22.6 1.0
C04 B:OUS503 3.9 39.6 1.0
C05 B:OUS503 4.0 36.0 1.0
CA B:CYS184 4.0 28.1 1.0
C11 B:OUS503 4.2 30.9 1.0
C03 B:OUS503 4.2 26.8 1.0
C3D B:HEM501 4.2 38.9 1.0
C2D B:HEM501 4.3 34.0 1.0
C3A B:HEM501 4.3 32.1 1.0
C2A B:HEM501 4.3 38.3 1.0
C2B B:HEM501 4.3 34.1 1.0
C3C B:HEM501 4.4 31.1 1.0
C3B B:HEM501 4.4 33.4 1.0
NE1 B:TRP178 4.4 26.2 1.0
C06 B:OUS503 4.4 34.0 1.0
C2C B:HEM501 4.4 32.9 1.0
C10 B:OUS503 4.5 31.8 1.0
C02 B:OUS503 4.6 32.9 1.0
N01 B:OUS503 4.7 30.9 1.0
N B:GLY186 4.7 27.0 1.0
C B:CYS184 4.8 22.2 1.0
N B:VAL185 4.9 23.8 1.0

Iron binding site 3 out of 4 in 6pp4

Go back to Iron Binding Sites List in 6pp4
Iron binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-3-Ylmethoxy)Phenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe502

b:30.5
occ:1.00
 FE C:HEM502 0.0 30.5 1.0
ND C:HEM502 2.1 38.1 1.0
NC C:HEM502 2.1 41.2 1.0
NB C:HEM502 2.1 38.8 1.0
NA C:HEM502 2.1 37.8 1.0
SG C:CYS184 2.3 31.7 1.0
C1B C:HEM502 3.1 38.5 1.0
C4D C:HEM502 3.1 42.4 1.0
C1D C:HEM502 3.1 40.7 1.0
C1C C:HEM502 3.1 42.1 1.0
C4B C:HEM502 3.1 39.9 1.0
C4C C:HEM502 3.1 36.8 1.0
C4A C:HEM502 3.1 30.4 1.0
C1A C:HEM502 3.2 33.6 1.0
CB C:CYS184 3.3 27.4 1.0
CHC C:HEM502 3.4 41.5 1.0
CHB C:HEM502 3.5 29.6 1.0
CHD C:HEM502 3.5 36.6 1.0
CHA C:HEM502 3.5 33.0 1.0
C04 C:OUS504 3.8 42.2 1.0
C05 C:OUS504 4.0 45.1 1.0
CA C:CYS184 4.0 26.6 1.0
C11 C:OUS504 4.1 34.9 1.0
C03 C:OUS504 4.2 41.1 1.0
C2B C:HEM502 4.3 31.4 1.0
C3B C:HEM502 4.3 36.3 1.0
C3D C:HEM502 4.3 37.6 1.0
C2D C:HEM502 4.3 36.9 1.0
C2C C:HEM502 4.3 44.8 1.0
C3C C:HEM502 4.3 44.6 1.0
C3A C:HEM502 4.3 39.2 1.0
NE1 C:TRP178 4.4 42.3 1.0
C2A C:HEM502 4.4 44.0 1.0
C06 C:OUS504 4.4 45.9 1.0
C10 C:OUS504 4.4 37.7 1.0
C02 C:OUS504 4.6 43.3 1.0
N01 C:OUS504 4.7 45.1 1.0
N C:GLY186 4.7 36.9 1.0
C C:CYS184 4.8 26.6 1.0
N C:VAL185 4.9 26.1 1.0
CD1 C:TRP178 4.9 44.8 1.0

Iron binding site 4 out of 4 in 6pp4

Go back to Iron Binding Sites List in 6pp4
Iron binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-3-Ylmethoxy)Phenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:24.7
occ:1.00
 FE D:HEM501 0.0 24.7 1.0
ND D:HEM501 2.0 30.3 1.0
NA D:HEM501 2.1 21.1 1.0
NB D:HEM501 2.1 28.4 1.0
NC D:HEM501 2.2 19.4 1.0
SG D:CYS184 2.2 19.5 1.0
C4D D:HEM501 3.0 31.6 1.0
C1D D:HEM501 3.0 33.2 1.0
C4A D:HEM501 3.0 24.7 1.0
C1A D:HEM501 3.1 26.6 1.0
C1B D:HEM501 3.1 30.9 1.0
C4C D:HEM501 3.2 33.4 1.0
C4B D:HEM501 3.2 27.2 1.0
C1C D:HEM501 3.2 26.2 1.0
CB D:CYS184 3.4 20.2 1.0
CHB D:HEM501 3.4 21.5 1.0
CHA D:HEM501 3.4 23.7 1.0
CHD D:HEM501 3.5 29.6 1.0
CHC D:HEM501 3.5 27.0 1.0
C04 D:OUS503 3.8 37.7 1.0
C05 D:OUS503 3.9 32.4 1.0
C11 D:OUS503 4.1 37.4 1.0
C03 D:OUS503 4.1 26.9 1.0
CA D:CYS184 4.1 19.2 1.0
C3D D:HEM501 4.2 34.9 1.0
C2D D:HEM501 4.2 30.2 1.0
C3A D:HEM501 4.3 31.1 1.0
C2A D:HEM501 4.3 33.6 1.0
C2B D:HEM501 4.3 36.6 1.0
C06 D:OUS503 4.3 32.6 1.0
C3B D:HEM501 4.4 30.2 1.0
C10 D:OUS503 4.4 31.8 1.0
NE1 D:TRP178 4.4 32.7 1.0
C3C D:HEM501 4.4 34.1 1.0
C2C D:HEM501 4.4 30.8 1.0
C02 D:OUS503 4.5 32.0 1.0
N01 D:OUS503 4.6 27.6 1.0
N D:GLY186 4.8 20.7 1.0
C D:CYS184 4.9 22.4 1.0
N D:VAL185 4.9 23.0 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: Wed Aug 6 11:58:43 2025

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