Chlorine in PDB 8ufu: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 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-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine, PDB code: 8ufu 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) 38.74 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.673, 152.827, 109.162, 90, 90.82, 90
R / Rfree (%) 20.5 / 25.6

Other elements in 8ufu:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 6 atoms
Calcium (Ca) 2 atoms
Iron (Fe) 4 atoms
Gadolinium (Gd) 2 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-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine (pdb code 8ufu). 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-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine, PDB code: 8ufu:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 8ufu

Go back to Chlorine Binding Sites List in 8ufu
Chlorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 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-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl507

b:70.7
occ:1.00
 OH A:TYR357 2.9 62.1 1.0
ND2 A:ASN366 3.1 52.1 1.0
NH1 A:ARG365 3.4 96.7 1.0
CE1 A:TYR357 3.4 47.0 1.0
CZ A:TYR357 3.6 47.9 1.0
NE2 A:GLN247 3.7 65.2 1.0
OD1 A:ASN366 3.8 48.8 1.0
CG A:ASN366 3.9 50.0 1.0
OE1 A:GLN247 3.9 57.5 1.0
NH2 A:ARG250 4.1 86.1 1.0
OH A:TYR331 4.2 71.0 1.0
CD A:GLN247 4.2 63.6 1.0
CZ2 A:TRP330 4.5 46.9 1.0
CZ A:ARG365 4.6 101.0 1.0
NE1 A:TRP330 4.7 45.7 1.0
CD1 A:TYR357 4.7 41.8 1.0
N32 A:WRI502 4.9 107.2 1.0
CE2 A:TYR357 4.9 46.0 1.0
CE2 A:TRP330 5.0 44.4 1.0

Chlorine binding site 2 out of 4 in 8ufu

Go back to Chlorine Binding Sites List in 8ufu
Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 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-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl506

b:55.7
occ:1.00
 OH B:TYR357 2.9 39.9 1.0
NH1 B:ARG365 3.1 79.7 1.0
NE2 B:GLN247 3.2 36.7 1.0
ND2 B:ASN366 3.4 45.1 1.0
CE1 B:TYR357 3.5 34.9 1.0
CZ B:TYR357 3.6 31.5 1.0
OE1 B:GLN247 3.9 39.9 1.0
CD B:GLN247 4.0 33.9 1.0
OD1 B:ASN366 4.1 57.5 1.0
CG B:ASN366 4.1 52.2 1.0
OH B:TYR331 4.1 43.7 1.0
NH1 B:ARG250 4.2 68.5 1.0
CZ B:ARG365 4.3 82.5 1.0
NH2 B:ARG365 4.7 84.6 1.0
CD1 B:TYR357 4.8 26.4 1.0
NE1 B:TRP330 4.9 34.5 1.0
CZ2 B:TRP330 4.9 29.2 1.0
OE1 B:GLU361 4.9 74.2 1.0
CE2 B:TYR357 5.0 32.0 1.0

Chlorine binding site 3 out of 4 in 8ufu

Go back to Chlorine Binding Sites List in 8ufu
Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 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-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl507

b:60.5
occ:1.00
 NH2 C:ARG365 2.9 91.8 1.0
OH C:TYR357 3.1 44.3 1.0
ND2 C:ASN366 3.4 45.1 1.0
CE1 C:TYR357 3.5 48.0 1.0
NE2 C:GLN247 3.6 53.1 1.0
CZ C:TYR357 3.8 43.1 1.0
OD1 C:ASN366 4.0 45.6 1.0
NH2 C:ARG250 4.0 81.2 1.0
OH C:TYR331 4.1 60.4 1.0
OE1 C:GLN247 4.1 58.4 1.0
CG C:ASN366 4.1 47.3 1.0
CZ C:ARG365 4.2 94.7 1.0
CD C:GLN247 4.3 48.4 1.0
NE C:ARG365 4.6 95.2 1.0
CD1 C:TYR357 4.8 40.2 1.0

Chlorine binding site 4 out of 4 in 8ufu

Go back to Chlorine Binding Sites List in 8ufu
Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 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-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl506

b:53.1
occ:1.00
 OH D:TYR357 2.9 45.3 1.0
NH1 D:ARG365 3.0 93.0 1.0
NE2 D:GLN247 3.3 43.1 1.0
ND2 D:ASN366 3.4 43.1 1.0
NH2 D:ARG250 3.6 67.1 1.0
CE1 D:TYR357 3.6 28.1 1.0
CZ D:TYR357 3.7 29.8 1.0
OD1 D:ASN366 3.8 47.9 1.0
OH D:TYR331 4.0 59.8 1.0
CG D:ASN366 4.0 46.6 1.0
CD D:GLN247 4.2 50.2 1.0
OE1 D:GLN247 4.2 52.0 1.0
CZ D:ARG365 4.2 89.2 1.0
CZ D:ARG250 4.6 66.4 1.0
CZ2 D:TRP330 4.8 38.9 1.0
NH2 D:ARG365 4.8 95.6 1.0
NE1 D:TRP330 4.8 36.2 1.0
CD1 D:TYR357 4.9 27.3 1.0

Reference:

H.Li, C.D.Hardy, C.T.Reidl, Q.Jing, F.Xue, M.Cinelli, R.B.Silverman, T.L.Poulos. Crystallographic and Computational Insights Into Isoform-Selective Dynamics in Nitric Oxide Synthase. Biochemistry 2024.
ISSN: ISSN 0006-2960
PubMed: 38417024
DOI: 10.1021/ACS.BIOCHEM.3C00601
Page generated: Tue Jul 30 13:14:00 2024

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