Atomistry » Chlorine » PDB 8udm-8uob » 8ufr
Atomistry »
  Chlorine »
    PDB 8udm-8uob »
      8ufr »

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: Sun Jul 13 14:54:23 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy