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Iron in PDB 9c1z: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl)Amino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl)Amino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl)Amino)Methyl) 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-(((4-(6-Aminopyridin-2-Yl)Butyl)Amino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine, PDB code: 9c1z 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) 49.73 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.709, 152.962, 108.489, 90, 90.73, 90
R / Rfree (%) 19.9 / 24.5

Other elements in 9c1z:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl)Amino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Chlorine (Cl) 4 atoms
Gadolinium (Gd) 4 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-(((4-(6-Aminopyridin-2-Yl)Butyl)Amino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine (pdb code 9c1z). 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-(((4-(6-Aminopyridin-2-Yl)Butyl)Amino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine, PDB code: 9c1z:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 9c1z

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Iron binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl)Amino)Methyl) 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-(((4-(6-Aminopyridin-2-Yl)Butyl)Amino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:42.1
occ:1.00
 FE A:HEM501 0.0 42.1 1.0
NC A:HEM501 2.1 45.4 1.0
ND A:HEM501 2.1 44.7 1.0
NA A:HEM501 2.1 38.0 1.0
NB A:HEM501 2.1 40.6 1.0
SG A:CYS184 2.3 35.4 1.0
C4C A:HEM501 3.1 49.6 1.0
C1C A:HEM501 3.1 42.8 1.0
C1D A:HEM501 3.1 50.5 1.0
C4D A:HEM501 3.1 42.2 1.0
C4B A:HEM501 3.1 46.8 1.0
C1A A:HEM501 3.1 41.6 1.0
C1B A:HEM501 3.1 40.0 1.0
C4A A:HEM501 3.1 47.8 1.0
CB A:CYS184 3.3 31.4 1.0
CHD A:HEM501 3.4 56.0 1.0
CHC A:HEM501 3.4 45.5 1.0
CHA A:HEM501 3.5 38.4 1.0
CHB A:HEM501 3.5 37.0 1.0
C04 A:V5D502 3.7 46.5 1.0
C05 A:V5D502 3.8 45.7 1.0
CA A:CYS184 4.0 35.8 1.0
C03 A:V5D502 4.1 35.5 1.0
C06 A:V5D502 4.2 42.5 1.0
C2D A:HEM501 4.3 47.9 1.0
C3D A:HEM501 4.3 48.6 1.0
C3C A:HEM501 4.3 49.5 1.0
C2C A:HEM501 4.3 46.5 1.0
C2B A:HEM501 4.3 47.9 1.0
C3B A:HEM501 4.3 49.4 1.0
NE1 A:TRP178 4.3 52.0 1.0
C3A A:HEM501 4.4 40.8 1.0
C2A A:HEM501 4.4 37.0 1.0
C02 A:V5D502 4.5 35.7 1.0
N32 A:V5D502 4.6 37.4 1.0
C A:CYS184 4.8 39.4 1.0
N A:GLY186 4.9 38.7 1.0
CD1 A:TRP178 5.0 49.0 1.0
N A:VAL185 5.0 34.9 1.0
C07 A:V5D502 5.0 44.9 1.0

Iron binding site 2 out of 4 in 9c1z

Go back to Iron Binding Sites List in 9c1z
Iron binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl)Amino)Methyl) 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-(((4-(6-Aminopyridin-2-Yl)Butyl)Amino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:28.9
occ:1.00
 FE B:HEM501 0.0 28.9 1.0
ND B:HEM501 2.1 33.3 1.0
NA B:HEM501 2.1 33.9 1.0
NB B:HEM501 2.1 28.5 1.0
NC B:HEM501 2.1 25.4 1.0
SG B:CYS184 2.3 28.0 1.0
C1B B:HEM501 3.1 28.9 1.0
C4A B:HEM501 3.1 36.9 1.0
C4D B:HEM501 3.1 33.5 1.0
C1D B:HEM501 3.1 32.8 1.0
C4C B:HEM501 3.1 28.5 1.0
C1A B:HEM501 3.1 32.1 1.0
C1C B:HEM501 3.1 29.2 1.0
C4B B:HEM501 3.1 31.2 1.0
CB B:CYS184 3.4 27.1 1.0
CHB B:HEM501 3.4 31.1 1.0
CHD B:HEM501 3.4 33.7 1.0
CHA B:HEM501 3.5 30.2 1.0
CHC B:HEM501 3.5 29.0 1.0
C04 B:V5D502 3.8 32.6 1.0
C05 B:V5D502 3.8 32.4 1.0
CA B:CYS184 4.1 31.2 1.0
C03 B:V5D502 4.1 28.2 1.0
C06 B:V5D502 4.1 36.5 1.0
C3D B:HEM501 4.3 29.0 1.0
C2B B:HEM501 4.3 27.3 1.0
C2D B:HEM501 4.3 29.3 1.0
C2A B:HEM501 4.3 34.0 1.0
C3A B:HEM501 4.3 30.7 1.0
C3C B:HEM501 4.3 26.3 1.0
C3B B:HEM501 4.3 26.6 1.0
C2C B:HEM501 4.3 31.3 1.0
C02 B:V5D502 4.4 32.8 1.0
N32 B:V5D502 4.4 32.9 1.0
NE1 B:TRP178 4.4 33.7 1.0
N B:GLY186 4.8 38.8 1.0
C B:CYS184 4.8 24.7 1.0
C07 B:V5D502 4.8 37.3 1.0
N B:VAL185 4.9 25.4 1.0

Iron binding site 3 out of 4 in 9c1z

Go back to Iron Binding Sites List in 9c1z
Iron binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl)Amino)Methyl) 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 3 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl)Amino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:35.1
occ:1.00
 FE C:HEM501 0.0 35.1 1.0
NC C:HEM501 2.0 42.9 1.0
ND C:HEM501 2.1 37.5 1.0
NB C:HEM501 2.1 34.6 1.0
NA C:HEM501 2.1 39.5 1.0
SG C:CYS184 2.3 38.2 1.0
C1C C:HEM501 3.0 41.6 1.0
C4B C:HEM501 3.1 38.8 1.0
C4C C:HEM501 3.1 42.0 1.0
C4D C:HEM501 3.1 40.2 1.0
C1D C:HEM501 3.1 39.1 1.0
C1A C:HEM501 3.1 38.8 1.0
C1B C:HEM501 3.1 38.5 1.0
C4A C:HEM501 3.1 39.5 1.0
CB C:CYS184 3.3 39.0 1.0
CHC C:HEM501 3.4 44.5 1.0
CHA C:HEM501 3.5 33.9 1.0
CHD C:HEM501 3.5 38.3 1.0
CHB C:HEM501 3.5 34.0 1.0
C04 C:V5D502 3.8 33.1 1.0
C05 C:V5D502 3.9 34.2 1.0
CA C:CYS184 4.0 33.2 1.0
C03 C:V5D502 4.1 42.5 1.0
C06 C:V5D502 4.3 37.0 1.0
C2C C:HEM501 4.3 46.8 1.0
C3B C:HEM501 4.3 41.6 1.0
C3C C:HEM501 4.3 33.3 1.0
C2B C:HEM501 4.3 33.8 1.0
C3D C:HEM501 4.3 40.0 1.0
C2D C:HEM501 4.3 37.3 1.0
C3A C:HEM501 4.3 38.8 1.0
C2A C:HEM501 4.3 46.8 1.0
NE1 C:TRP178 4.4 39.2 1.0
C02 C:V5D502 4.4 43.0 1.0
N32 C:V5D502 4.5 38.5 1.0
C C:CYS184 4.8 28.4 1.0
N C:GLY186 4.8 39.1 1.0
N C:VAL185 4.9 31.5 1.0
C07 C:V5D502 5.0 41.3 1.0

Iron binding site 4 out of 4 in 9c1z

Go back to Iron Binding Sites List in 9c1z
Iron binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl)Amino)Methyl) 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 4 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl)Amino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:26.9
occ:1.00
 FE D:HEM501 0.0 26.9 1.0
ND D:HEM501 2.1 23.1 1.0
NA D:HEM501 2.1 27.1 1.0
NB D:HEM501 2.1 27.5 1.0
NC D:HEM501 2.1 22.3 1.0
SG D:CYS184 2.3 26.5 1.0
C4A D:HEM501 3.0 30.9 1.0
C1D D:HEM501 3.1 26.1 1.0
C1B D:HEM501 3.1 27.1 1.0
C4D D:HEM501 3.1 33.1 1.0
C1A D:HEM501 3.1 29.6 1.0
C1C D:HEM501 3.1 23.2 1.0
C4B D:HEM501 3.1 23.2 1.0
C4C D:HEM501 3.1 20.3 1.0
CB D:CYS184 3.4 28.2 1.0
CHB D:HEM501 3.4 25.1 1.0
CHD D:HEM501 3.5 26.8 1.0
CHA D:HEM501 3.5 24.6 1.0
CHC D:HEM501 3.5 27.1 1.0
C04 D:V5D502 3.7 29.4 1.0
C05 D:V5D502 3.8 22.6 1.0
C03 D:V5D502 4.0 19.4 1.0
CA D:CYS184 4.1 26.8 1.0
C06 D:V5D502 4.2 29.2 1.0
C3A D:HEM501 4.3 29.9 1.0
C2D D:HEM501 4.3 25.2 1.0
C3D D:HEM501 4.3 30.4 1.0
C2B D:HEM501 4.3 25.5 1.0
C2A D:HEM501 4.3 30.9 1.0
C3B D:HEM501 4.3 28.6 1.0
C02 D:V5D502 4.3 31.1 1.0
C2C D:HEM501 4.4 27.2 1.0
C3C D:HEM501 4.4 22.9 1.0
NE1 D:TRP178 4.4 25.2 1.0
N32 D:V5D502 4.4 28.7 1.0
N D:GLY186 4.8 27.6 1.0
C D:CYS184 4.8 27.4 1.0
C07 D:V5D502 4.9 38.7 1.0
N D:VAL185 5.0 28.9 1.0

Reference:

P.M.Weerawarna, A.D.Rathnayaka, H.Li, M.Lewis, T.L.Poulos, R.B.Silverman. Discovery of Tetrahydrobiopterin Displacing Potent Neuronal Nitric Oxide Synthase Inhibitor with Unprecedented Binding Mode: Synthesis, Biochemical Evaluation, and Structural Characterization To Be Published.
Page generated: Fri Aug 8 02:51:35 2025

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