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Chlorine 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
Gadolinium (Gd) 4 atoms
Iron (Fe) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 9c1z

Go back to Chlorine Binding Sites List in 9c1z
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl508

b:48.8
occ:1.00
 OH A:TYR357 3.0 42.8 1.0
O A:HOH663 3.0 47.1 1.0
O A:HOH686 3.1 49.8 1.0
NE2 A:GLN247 3.2 62.2 1.0
CE1 A:TYR357 3.3 44.4 1.0
ND2 A:ASN366 3.5 42.3 1.0
CZ A:TYR357 3.6 41.9 1.0
OE1 A:GLN247 4.1 45.9 1.0
CD A:GLN247 4.1 53.1 1.0
OH A:TYR331 4.1 57.9 1.0
OD1 A:ASN366 4.1 48.1 1.0
NH2 A:ARG250 4.2 61.5 1.0
CG A:ASN366 4.2 46.1 1.0
C10 A:V5D502 4.2 68.0 1.0
C08 A:V5D502 4.4 48.0 1.0
CD1 A:TYR357 4.6 46.4 1.0
OE1 A:GLU361 4.6 41.0 1.0
C09 A:V5D502 5.0 61.0 1.0
NE1 A:TRP330 5.0 42.5 1.0
CE2 A:TYR357 5.0 48.4 1.0

Chlorine binding site 2 out of 4 in 9c1z

Go back to Chlorine Binding Sites List in 9c1z
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl505

b:33.2
occ:1.00
 O B:HOH729 3.0 35.1 1.0
OH B:TYR357 3.0 31.6 1.0
O B:HOH621 3.2 26.2 1.0
ND2 B:ASN366 3.3 28.0 1.0
NE2 B:GLN247 3.3 25.1 1.0
CE1 B:TYR357 3.5 24.5 1.0
CZ B:TYR357 3.7 21.2 1.0
OH B:TYR331 3.9 27.2 1.0
NH1 B:ARG250 4.0 39.8 1.0
OD1 B:ASN366 4.0 32.9 1.0
CG B:ASN366 4.1 33.5 1.0
OE1 B:GLN247 4.1 25.8 1.0
CD B:GLN247 4.2 32.7 1.0
O B:HOH801 4.5 43.7 1.0
CZ2 B:TRP330 4.7 23.6 1.0
OE1 B:GLU361 4.7 31.9 1.0
C08 B:V5D502 4.8 35.4 1.0
CD1 B:TYR357 4.8 28.7 1.0
NE1 B:TRP330 4.8 29.0 1.0
CZ B:TYR331 5.0 22.2 1.0

Chlorine binding site 3 out of 4 in 9c1z

Go back to Chlorine Binding Sites List in 9c1z
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl507

b:41.9
occ:1.00
 O C:HOH692 2.9 42.7 1.0
OH C:TYR357 3.0 37.4 1.0
ND2 C:ASN366 3.2 33.7 1.0
NE2 C:GLN247 3.2 47.8 1.0
CE1 C:TYR357 3.6 36.4 1.0
CZ C:TYR357 3.8 33.4 1.0
OD1 C:ASN366 3.9 32.7 1.0
CG C:ASN366 4.0 37.1 1.0
OH C:TYR331 4.1 42.3 1.0
CD C:GLN247 4.1 47.3 1.0
OE1 C:GLN247 4.1 40.2 1.0
NH2 C:ARG250 4.1 47.1 1.0
O C:HOH741 4.4 39.3 1.0
C08 C:V5D502 4.7 52.9 1.0
OE1 C:GLU361 4.8 36.1 1.0
CD1 C:TYR357 4.9 35.7 1.0
NE1 C:TRP330 4.9 35.8 1.0
CZ2 C:TRP330 4.9 36.7 1.0
C10 C:V5D502 4.9 72.1 1.0

Chlorine binding site 4 out of 4 in 9c1z

Go back to Chlorine Binding Sites List in 9c1z
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl505

b:38.5
occ:1.00
 OH D:TYR357 3.0 28.1 1.0
O D:HOH763 3.0 36.4 1.0
O D:HOH624 3.1 30.1 1.0
NE2 D:GLN247 3.2 28.9 1.0
ND2 D:ASN366 3.4 29.2 1.0
NH2 D:ARG250 3.5 41.5 1.0
CE1 D:TYR357 3.6 20.9 1.0
CZ D:TYR357 3.7 25.5 1.0
OH D:TYR331 3.8 34.4 1.0
OD1 D:ASN366 4.0 31.2 1.0
CG D:ASN366 4.1 28.8 1.0
CD D:GLN247 4.1 37.2 1.0
OE1 D:GLN247 4.2 34.9 1.0
O D:HOH786 4.4 40.9 1.0
CZ D:ARG250 4.6 48.9 1.0
NE1 D:TRP330 4.8 27.2 1.0
CZ2 D:TRP330 4.8 32.6 1.0
CD1 D:TYR357 4.9 24.0 1.0
C08 D:V5D502 4.9 39.1 1.0
OE1 D:GLU361 4.9 31.6 1.0
CZ D:TYR331 4.9 30.8 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: Sun Jul 13 16:07:06 2025

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