Chlorine in PDB 8ufr: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride, PDB code: 8ufr 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) 39.12 / 1.87
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.491, 152.859, 108.942, 90, 90.86, 90
R / Rfree (%) 20.7 / 25.1

Other elements in 8ufr:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride 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 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride (pdb code 8ufr). 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 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride, PDB code: 8ufr:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 8ufr

Go back to Chlorine Binding Sites List in 8ufr
Chlorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride


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 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:63.5
occ:1.00
 OH A:TYR357 2.9 56.9 1.0
ND2 A:ASN366 3.1 46.1 1.0
CE1 A:TYR357 3.5 49.5 1.0
CZ A:TYR357 3.6 52.5 1.0
OD1 A:ASN366 3.7 47.6 1.0
NE2 A:GLN247 3.8 70.9 1.0
CG A:ASN366 3.9 52.4 1.0
OH A:TYR331 3.9 66.8 1.0
OE1 A:GLN247 4.1 65.5 1.0
NH2 A:ARG250 4.2 75.4 1.0
CD A:GLN247 4.4 63.7 1.0
NE1 A:TRP330 4.6 58.9 1.0
CZ2 A:TRP330 4.6 51.8 1.0
OE1 A:GLU361 4.7 60.3 1.0
CD1 A:TYR357 4.8 48.0 1.0
CZ A:TYR331 4.9 62.0 1.0
CE2 A:TYR357 5.0 52.2 1.0
CE2 A:TRP330 5.0 46.1 1.0

Chlorine binding site 2 out of 4 in 8ufr

Go back to Chlorine Binding Sites List in 8ufr
Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride


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 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:52.0
occ:1.00
 OH B:TYR357 2.7 32.1 1.0
O B:HOH707 2.9 43.3 1.0
NE2 B:GLN247 3.2 37.3 1.0
ND2 B:ASN366 3.2 30.7 1.0
CE1 B:TYR357 3.5 37.0 1.0
O B:HOH643 3.5 44.6 1.0
CZ B:TYR357 3.6 40.5 1.0
NH1 B:ARG250 3.8 56.8 1.0
OH B:TYR331 3.9 37.5 1.0
OE1 B:GLN247 4.0 40.4 1.0
CD B:GLN247 4.0 42.2 1.0
OD1 B:ASN366 4.0 46.2 1.0
CG B:ASN366 4.1 36.7 1.0
NE1 B:TRP330 4.7 30.6 1.0
CZ2 B:TRP330 4.7 31.6 1.0
O B:HOH731 4.8 53.8 1.0
CD1 B:TYR357 4.8 40.4 1.0
CZ B:TYR331 4.9 28.9 1.0
CE2 B:TYR357 4.9 40.0 1.0
OE1 B:GLU361 4.9 46.3 1.0

Chlorine binding site 3 out of 4 in 8ufr

Go back to Chlorine Binding Sites List in 8ufr
Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride


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 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl509

b:56.8
occ:1.00
 OH C:TYR357 2.9 42.5 1.0
ND2 C:ASN366 3.4 43.4 1.0
NE2 C:GLN247 3.5 55.1 1.0
CE1 C:TYR357 3.5 48.2 1.0
CZ C:TYR357 3.7 43.8 1.0
OD1 C:ASN366 3.9 42.1 1.0
CG C:ASN366 4.1 45.2 1.0
OH C:TYR331 4.2 59.9 1.0
NH2 C:ARG250 4.2 58.9 1.0
OE1 C:GLN247 4.4 54.8 1.0
CD C:GLN247 4.4 56.3 1.0
CD1 C:TYR357 4.8 42.8 1.0
OE1 C:GLU361 4.9 46.8 1.0

Chlorine binding site 4 out of 4 in 8ufr

Go back to Chlorine Binding Sites List in 8ufr
Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride


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 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl506

b:51.8
occ:1.00
 O D:HOH668 2.8 50.2 1.0
OH D:TYR357 3.0 34.0 1.0
O D:HOH678 3.1 49.2 1.0
NE2 D:GLN247 3.3 39.6 1.0
ND2 D:ASN366 3.5 38.2 1.0
CE1 D:TYR357 3.7 27.4 1.0
NH2 D:ARG250 3.7 61.5 1.0
CZ D:TYR357 3.8 35.3 1.0
OD1 D:ASN366 4.0 38.8 1.0
CG D:ASN366 4.1 39.3 1.0
CD D:GLN247 4.2 43.2 1.0
OH D:TYR331 4.2 43.8 1.0
OE1 D:GLN247 4.3 45.6 1.0
CZ D:ARG250 4.7 66.6 1.0
CZ2 D:TRP330 4.9 31.4 1.0
NE1 D:TRP330 4.9 38.4 1.0
CD1 D:TYR357 4.9 29.8 1.0
OE1 D:GLU361 5.0 36.9 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 13:12:52 2024

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