Atomistry » Chlorine » PDB 6pil-6pr3 » 6pp1
Atomistry »
  Chlorine »
    PDB 6pil-6pr3 »
      6pp1 »

Chlorine in PDB 6pp1: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclopropylmethoxy)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-(Cyclopropylmethoxy)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-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pp1 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) 49.71 / 1.76
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.585, 153.030, 108.781, 90.00, 90.78, 90.00
R / Rfree (%) 18 / 21.2

Other elements in 6pp1:

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

Zinc (Zn) 2 atoms
Iron (Fe) 4 atoms
Gadolinium (Gd) 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-(Aminomethyl)-4-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-2-Amine (pdb code 6pp1). 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-(Aminomethyl)-4-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pp1:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6pp1

Go back to Chlorine Binding Sites List in 6pp1
Chlorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-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-(Aminomethyl)-4-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl508

b:60.1
occ:1.00
 OH A:TYR357 2.9 44.6 1.0
O A:HOH610 3.1 67.5 1.0
ND2 A:ASN366 3.3 40.6 1.0
CE1 A:TYR357 3.4 40.1 1.0
NE2 A:GLN247 3.5 55.3 1.0
CZ A:TYR357 3.6 45.3 1.0
OD1 A:ASN366 3.9 45.3 1.0
CG A:ASN366 4.1 43.4 1.0
OH A:TYR331 4.1 61.1 1.0
NH2 A:ARG250 4.2 84.0 1.0
OE1 A:GLN247 4.2 58.4 1.0
CD A:GLN247 4.3 52.5 1.0
OE1 A:GLU361 4.6 54.1 1.0
CD1 A:TYR357 4.6 44.4 1.0
NE1 A:TRP330 4.8 43.5 1.0
CZ2 A:TRP330 4.9 43.5 1.0
CE2 A:TYR357 5.0 47.2 1.0

Chlorine binding site 2 out of 4 in 6pp1

Go back to Chlorine Binding Sites List in 6pp1
Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-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-(Aminomethyl)-4-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl509

b:46.9
occ:1.00
 OH B:TYR357 2.9 28.6 1.0
O B:HOH679 2.9 36.7 1.0
O B:HOH616 3.3 41.6 1.0
NE2 B:GLN247 3.3 34.4 1.0
ND2 B:ASN366 3.3 32.0 1.0
CE1 B:TYR357 3.5 32.4 1.0
CZ B:TYR357 3.6 28.1 1.0
NH1 B:ARG250 3.9 66.2 1.0
OH B:TYR331 4.0 37.3 1.0
OD1 B:ASN366 4.0 34.0 1.0
CG B:ASN366 4.1 30.8 1.0
CD B:GLN247 4.2 29.1 1.0
OE1 B:GLN247 4.2 31.7 1.0
O B:HOH783 4.4 42.4 1.0
CZ2 B:TRP330 4.8 30.2 1.0
NE1 B:TRP330 4.8 27.5 1.0
CD1 B:TYR357 4.8 30.1 1.0
OE1 B:GLU361 4.8 36.4 1.0
CZ B:TYR331 5.0 29.2 1.0
CE2 B:TYR357 5.0 26.9 1.0

Chlorine binding site 3 out of 4 in 6pp1

Go back to Chlorine Binding Sites List in 6pp1
Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-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-(Aminomethyl)-4-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl508

b:54.3
occ:1.00
 OH C:TYR357 2.8 41.1 1.0
O C:HOH708 3.2 64.9 1.0
ND2 C:ASN366 3.3 35.8 1.0
NE2 C:GLN247 3.3 48.6 1.0
CE1 C:TYR357 3.4 41.6 1.0
CZ C:TYR357 3.6 39.4 1.0
OD1 C:ASN366 4.0 36.5 1.0
OH C:TYR331 4.1 48.2 1.0
CG C:ASN366 4.1 37.3 1.0
NH2 C:ARG250 4.1 62.4 1.0
O C:HOH718 4.2 46.4 1.0
CD C:GLN247 4.2 45.2 1.0
OE1 C:GLN247 4.3 44.5 1.0
CD1 C:TYR357 4.7 35.6 1.0
OE1 C:GLU361 4.8 43.6 1.0
NE1 C:TRP330 4.9 36.9 1.0
CE2 C:TYR357 4.9 40.0 1.0
CZ2 C:TRP330 5.0 37.9 1.0

Chlorine binding site 4 out of 4 in 6pp1

Go back to Chlorine Binding Sites List in 6pp1
Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-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-(Aminomethyl)-4-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl508

b:48.3
occ:1.00
 OH D:TYR357 2.9 30.4 1.0
O D:HOH776 3.0 50.4 1.0
O D:HOH678 3.1 39.9 1.0
NE2 D:GLN247 3.3 36.4 1.0
ND2 D:ASN366 3.5 33.4 1.0
CE1 D:TYR357 3.5 29.2 1.0
CZ D:TYR357 3.7 30.8 1.0
NH2 D:ARG250 3.8 59.7 1.0
OH D:TYR331 4.0 36.4 1.0
OD1 D:ASN366 4.1 35.1 1.0
CD D:GLN247 4.2 36.3 1.0
OE1 D:GLN247 4.2 37.8 1.0
CG D:ASN366 4.2 32.8 1.0
O D:HOH803 4.6 40.7 1.0
CZ D:ARG250 4.8 61.3 1.0
CD1 D:TYR357 4.8 29.7 1.0
NE1 D:TRP330 4.9 31.2 1.0
OE1 D:GLU361 4.9 33.4 1.0
CZ2 D:TRP330 4.9 31.3 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: Mon Jul 29 13:26:51 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy