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Iron in PDB 6pou: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine

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

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)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-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine, PDB code: 6pou 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) 79.61 / 2.19
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 109.923, 153.549, 175.089, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 24.3

Other elements in 6pou:

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

Gadolinium (Gd) 8 atoms
Zinc (Zn) 9 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-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine (pdb code 6pou). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine, PDB code: 6pou:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in 6pou

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Iron binding site 1 out of 6 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)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-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:18.6
occ:1.00
FE A:HEM501 0.0 18.6 1.0
ND A:HEM501 2.0 22.8 1.0
NC A:HEM501 2.0 27.6 1.0
NA A:HEM501 2.0 24.6 1.0
NB A:HEM501 2.1 22.1 1.0
SG A:CYS184 2.4 23.0 1.0
C1D A:HEM501 3.0 20.5 1.0
C4C A:HEM501 3.0 23.8 1.0
C1B A:HEM501 3.0 23.9 1.0
C4A A:HEM501 3.0 20.0 1.0
C4D A:HEM501 3.1 16.3 1.0
C1C A:HEM501 3.1 22.1 1.0
C4B A:HEM501 3.1 19.6 1.0
C1A A:HEM501 3.1 17.7 1.0
CHD A:HEM501 3.3 20.9 1.0
CB A:CYS184 3.3 15.2 1.0
CHB A:HEM501 3.4 14.9 1.0
CHC A:HEM501 3.5 17.6 1.0
CHA A:HEM501 3.5 15.7 1.0
C04 A:M16502 3.8 30.2 1.0
C11 A:M16502 4.0 36.2 1.0
C03 A:M16502 4.1 24.3 1.0
C05 A:M16502 4.1 28.8 1.0
CA A:CYS184 4.1 24.7 1.0
C2D A:HEM501 4.2 16.1 1.0
C3C A:HEM501 4.3 23.8 1.0
C2B A:HEM501 4.3 23.7 1.0
C3D A:HEM501 4.3 23.2 1.0
C3A A:HEM501 4.3 24.0 1.0
C2C A:HEM501 4.3 29.6 1.0
C3B A:HEM501 4.3 26.3 1.0
C2A A:HEM501 4.3 26.7 1.0
NE1 A:TRP178 4.3 17.1 1.0
C06 A:M16502 4.5 24.9 1.0
C02 A:M16502 4.6 30.8 1.0
C10 A:M16502 4.6 23.2 1.0
N A:GLY186 4.8 24.3 1.0
N01 A:M16502 4.8 23.4 1.0
C A:CYS184 4.9 14.9 1.0
CD1 A:TRP178 5.0 16.4 1.0

Iron binding site 2 out of 6 in 6pou

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Iron binding site 2 out of 6 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)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-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:23.0
occ:1.00
FE B:HEM501 0.0 23.0 1.0
ND B:HEM501 2.0 32.3 1.0
NC B:HEM501 2.0 24.8 1.0
NA B:HEM501 2.1 29.3 1.0
NB B:HEM501 2.1 20.1 1.0
SG B:CYS184 2.3 15.8 1.0
C1D B:HEM501 3.0 21.8 1.0
C4D B:HEM501 3.0 23.9 1.0
C4C B:HEM501 3.1 23.9 1.0
C1A B:HEM501 3.1 19.3 1.0
C1C B:HEM501 3.1 20.7 1.0
C4A B:HEM501 3.1 19.1 1.0
C1B B:HEM501 3.1 22.6 1.0
C4B B:HEM501 3.1 24.2 1.0
CB B:CYS184 3.4 15.7 1.0
CHD B:HEM501 3.4 17.6 1.0
CHA B:HEM501 3.4 11.8 1.0
CHC B:HEM501 3.5 22.5 1.0
CHB B:HEM501 3.5 15.5 1.0
C04 B:M16502 3.8 21.1 1.0
C05 B:M16502 4.0 23.2 1.0
C11 B:M16502 4.1 16.0 1.0
CA B:CYS184 4.1 24.6 1.0
C03 B:M16502 4.1 24.3 1.0
C3D B:HEM501 4.2 22.7 1.0
C2D B:HEM501 4.2 25.6 1.0
C3C B:HEM501 4.3 22.4 1.0
C2C B:HEM501 4.3 25.0 1.0
C2A B:HEM501 4.3 25.0 1.0
C3A B:HEM501 4.3 33.6 1.0
C2B B:HEM501 4.3 23.3 1.0
C3B B:HEM501 4.3 21.2 1.0
NE1 B:TRP178 4.4 30.9 1.0
C06 B:M16502 4.4 30.6 1.0
C10 B:M16502 4.5 24.9 1.0
C02 B:M16502 4.6 23.2 1.0
N01 B:M16502 4.8 16.8 1.0
N B:GLY186 4.8 21.9 1.0
C B:CYS184 4.8 29.9 1.0
N B:VAL185 4.9 16.9 1.0
CD1 B:TRP178 5.0 24.5 1.0

Iron binding site 3 out of 6 in 6pou

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Iron binding site 3 out of 6 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)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-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:26.5
occ:1.00
FE C:HEM501 0.0 26.5 1.0
ND C:HEM501 2.0 36.1 1.0
NC C:HEM501 2.1 36.8 1.0
NA C:HEM501 2.1 32.6 1.0
NB C:HEM501 2.2 22.4 1.0
SG C:CYS184 2.3 22.4 1.0
C1D C:HEM501 3.0 38.9 1.0
C4D C:HEM501 3.0 34.1 1.0
C4C C:HEM501 3.0 36.3 1.0
C1C C:HEM501 3.1 33.4 1.0
C1A C:HEM501 3.1 32.9 1.0
C4A C:HEM501 3.1 29.2 1.0
C4B C:HEM501 3.2 29.9 1.0
C1B C:HEM501 3.2 29.9 1.0
CB C:CYS184 3.3 22.4 1.0
CHD C:HEM501 3.4 38.1 1.0
CHA C:HEM501 3.4 27.1 1.0
CHC C:HEM501 3.5 26.0 1.0
CHB C:HEM501 3.5 24.1 1.0
C04 C:M16502 3.7 46.0 1.0
C11 C:M16502 3.8 52.6 1.0
C03 C:M16502 4.0 33.1 1.0
C05 C:M16502 4.0 47.6 1.0
CA C:CYS184 4.1 21.4 1.0
C2D C:HEM501 4.2 30.3 1.0
C3D C:HEM501 4.2 39.2 1.0
C3C C:HEM501 4.3 37.2 1.0
C2C C:HEM501 4.3 36.4 1.0
C2A C:HEM501 4.3 44.8 1.0
C3A C:HEM501 4.3 37.9 1.0
C3B C:HEM501 4.4 34.1 1.0
C2B C:HEM501 4.4 31.6 1.0
C06 C:M16502 4.4 51.9 1.0
NE1 C:TRP178 4.5 28.5 1.0
C02 C:M16502 4.6 34.9 1.0
C10 C:M16502 4.6 44.5 1.0
N01 C:M16502 4.8 39.2 1.0
N C:GLY186 4.9 20.5 1.0
C C:CYS184 4.9 20.7 1.0

Iron binding site 4 out of 6 in 6pou

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Iron binding site 4 out of 6 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)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-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:41.4
occ:1.00
FE D:HEM501 0.0 41.4 1.0
ND D:HEM501 2.0 32.7 1.0
NA D:HEM501 2.1 35.7 1.0
NB D:HEM501 2.1 28.1 1.0
NC D:HEM501 2.1 26.8 1.0
SG D:CYS184 2.3 16.3 1.0
C1D D:HEM501 3.0 14.6 1.0
C4D D:HEM501 3.0 18.9 1.0
C4A D:HEM501 3.1 11.0 1.0
C1B D:HEM501 3.1 15.7 1.0
C4C D:HEM501 3.1 9.5 1.0
C1A D:HEM501 3.1 20.4 1.0
C4B D:HEM501 3.1 24.2 1.0
C1C D:HEM501 3.2 14.8 1.0
CHD D:HEM501 3.4 8.0 1.0
CB D:CYS184 3.4 14.3 1.0
CHB D:HEM501 3.4 11.0 1.0
CHA D:HEM501 3.5 17.1 1.0
CHC D:HEM501 3.5 12.3 1.0
C04 D:M16502 3.7 26.2 1.0
C11 D:M16502 3.9 25.0 1.0
C03 D:M16502 4.0 22.3 1.0
C05 D:M16502 4.0 26.5 1.0
CA D:CYS184 4.1 23.8 1.0
C3D D:HEM501 4.2 21.8 1.0
C2D D:HEM501 4.2 18.7 1.0
C3A D:HEM501 4.3 27.1 1.0
C2B D:HEM501 4.3 25.7 1.0
C3B D:HEM501 4.3 19.4 1.0
C2A D:HEM501 4.3 30.0 1.0
C3C D:HEM501 4.4 23.1 1.0
C2C D:HEM501 4.4 24.9 1.0
C06 D:M16502 4.5 25.4 1.0
NE1 D:TRP178 4.5 20.0 1.0
C02 D:M16502 4.5 18.0 1.0
C10 D:M16502 4.6 27.2 1.0
N01 D:M16502 4.8 18.3 1.0
N D:GLY186 4.9 14.3 1.0
C D:CYS184 4.9 14.2 1.0

Iron binding site 5 out of 6 in 6pou

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Iron binding site 5 out of 6 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)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 5 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe501

b:23.2
occ:1.00
FE E:HEM501 0.0 23.2 1.0
ND E:HEM501 2.0 23.1 1.0
NC E:HEM501 2.1 24.0 1.0
NA E:HEM501 2.1 28.6 1.0
NB E:HEM501 2.2 26.2 1.0
SG E:CYS184 2.3 16.8 1.0
C1D E:HEM501 3.0 20.8 1.0
C4D E:HEM501 3.0 15.4 1.0
C4C E:HEM501 3.1 17.4 1.0
C1C E:HEM501 3.1 22.7 1.0
C1A E:HEM501 3.1 20.8 1.0
C4A E:HEM501 3.2 14.5 1.0
C4B E:HEM501 3.2 23.4 1.0
C1B E:HEM501 3.2 26.9 1.0
CB E:CYS184 3.4 16.5 1.0
CHD E:HEM501 3.4 18.3 1.0
CHA E:HEM501 3.4 15.1 1.0
CHC E:HEM501 3.5 24.1 1.0
CHB E:HEM501 3.5 16.9 1.0
C04 E:M16502 3.8 24.0 1.0
C11 E:M16502 4.0 24.3 1.0
CA E:CYS184 4.1 16.2 1.0
C03 E:M16502 4.1 20.4 1.0
C05 E:M16502 4.2 30.3 1.0
C2D E:HEM501 4.2 24.3 1.0
C3D E:HEM501 4.3 19.1 1.0
C3C E:HEM501 4.3 15.8 1.0
C2C E:HEM501 4.3 33.5 1.0
NE1 E:TRP178 4.3 19.1 1.0
C2A E:HEM501 4.3 21.2 1.0
C3A E:HEM501 4.4 26.9 1.0
C3B E:HEM501 4.4 30.8 1.0
C2B E:HEM501 4.4 33.0 1.0
C06 E:M16502 4.6 28.2 1.0
C02 E:M16502 4.7 21.6 1.0
C10 E:M16502 4.7 20.4 1.0
N E:GLY186 4.7 18.9 1.0
C E:CYS184 4.8 21.2 1.0
N01 E:M16502 4.9 22.9 1.0
N E:VAL185 5.0 18.2 1.0
CD1 E:TRP178 5.0 20.9 1.0

Iron binding site 6 out of 6 in 6pou

Go back to Iron Binding Sites List in 6pou
Iron binding site 6 out of 6 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)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 6 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Fe802

b:25.1
occ:1.00
FE F:HEM802 0.0 25.1 1.0
ND F:HEM802 2.0 25.0 1.0
NA F:HEM802 2.1 27.8 1.0
NC F:HEM802 2.1 14.5 1.0
NB F:HEM802 2.2 20.8 1.0
SG F:CYS184 2.4 14.2 1.0
C1D F:HEM802 3.0 22.5 1.0
C4D F:HEM802 3.0 22.7 1.0
C4C F:HEM802 3.1 14.7 1.0
C4A F:HEM802 3.1 13.9 1.0
C1B F:HEM802 3.1 14.8 1.0
C1A F:HEM802 3.1 11.0 1.0
C4B F:HEM802 3.2 21.2 1.0
C1C F:HEM802 3.2 16.9 1.0
CHD F:HEM802 3.4 19.2 1.0
CHB F:HEM802 3.4 12.7 1.0
CB F:CYS184 3.4 14.1 1.0
CHA F:HEM802 3.4 11.3 1.0
CHC F:HEM802 3.6 16.4 1.0
C04 F:M16803 3.8 18.6 1.0
C11 F:M16803 4.0 20.1 1.0
C05 F:M16803 4.0 18.7 1.0
C03 F:M16803 4.1 23.6 1.0
CA F:CYS184 4.2 18.6 1.0
C3D F:HEM802 4.2 20.5 1.0
C2D F:HEM802 4.2 17.0 1.0
C3A F:HEM802 4.3 26.8 1.0
C2A F:HEM802 4.3 24.7 1.0
C2B F:HEM802 4.3 28.6 1.0
C3C F:HEM802 4.3 16.4 1.0
C3B F:HEM802 4.4 20.9 1.0
C2C F:HEM802 4.4 18.1 1.0
NE1 F:TRP178 4.4 17.5 1.0
C06 F:M16803 4.5 21.0 1.0
C10 F:M16803 4.5 25.5 1.0
C02 F:M16803 4.6 23.2 1.0
N01 F:M16803 4.8 20.8 1.0
N F:GLY186 4.9 16.7 1.0
C F:CYS184 4.9 14.4 1.0
N F:VAL185 5.0 19.2 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 7 06:22:40 2024

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