Chlorine in PDB 8ufs: Structure of Human Endothelial Nitric Oxide Synthase E361Q Mutant Heme Domain Obtain After Soaking Crystal with 4-Methyl-7-(4-Methyl-2,3,4, 5-Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride

The structure of Structure of Human Endothelial Nitric Oxide Synthase E361Q Mutant Heme Domain Obtain After Soaking Crystal with 4-Methyl-7-(4-Methyl-2,3,4, 5-Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride, PDB code: 8ufs 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)	39.10 / 2.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.821, 152.24, 108.492, 90, 90.78, 90
R / Rfree (%)	18.5 / 23.5

The structure of Structure of Human Endothelial Nitric Oxide Synthase E361Q Mutant Heme Domain Obtain After Soaking Crystal 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:

Gadolinium	(Gd)	4 atoms
Iron	(Fe)	4 atoms
Zinc	(Zn)	2 atoms
Calcium	(Ca)	1 atom

The binding sites of Chlorine atom in the Structure of Human Endothelial Nitric Oxide Synthase E361Q Mutant Heme Domain Obtain After Soaking Crystal with 4-Methyl-7-(4-Methyl-2,3,4, 5-Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride (pdb code 8ufs). 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 E361Q Mutant Heme Domain Obtain After Soaking Crystal with 4-Methyl-7-(4-Methyl-2,3,4, 5-Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride, PDB code: 8ufs:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase E361Q Mutant Heme Domain Obtain After Soaking Crystal 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 E361Q Mutant Heme Domain Obtain After Soaking Crystal 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:Cl508 b:46.9 occ:1.00 OH A:TYR357 3.0 34.0 1.0 ND2 A:ASN366 3.2 31.6 1.0 CE1 A:TYR357 3.5 39.6 1.0 NE2 A:GLN247 3.7 66.7 1.0 CZ A:TYR357 3.7 36.9 1.0 OD1 A:ASN366 3.9 35.6 1.0 CG A:ASN366 4.0 39.1 1.0 OH A:TYR331 4.0 43.0 1.0 NH2 A:ARG250 4.1 74.9 1.0 OE1 A:GLN247 4.1 54.3 1.0 CD A:GLN247 4.2 55.4 1.0 NE1 A:TRP330 4.7 41.2 1.0 CZ2 A:TRP330 4.7 35.9 1.0 CD1 A:TYR357 4.8 37.3 1.0 NE2 A:GLN361 4.8 45.0 1.0 CZ A:TYR331 4.9 49.2 1.0 CZ A:ARG250 5.0 76.0 1.0

Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase E361Q Mutant Heme Domain Obtain After Soaking Crystal 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 E361Q Mutant Heme Domain Obtain After Soaking Crystal 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:33.4 occ:1.00 OH B:TYR357 2.8 21.7 1.0 O B:HOH662 3.1 34.3 1.0 O B:HOH676 3.1 30.8 1.0 ND2 B:ASN366 3.2 17.1 1.0 NE2 B:GLN247 3.3 22.7 1.0 CE1 B:TYR357 3.4 20.7 1.0 CZ B:TYR357 3.6 21.0 1.0 OD1 B:ASN366 4.0 24.6 1.0 OE1 B:GLN247 4.0 27.3 1.0 CG B:ASN366 4.0 24.5 1.0 NH1 B:ARG250 4.0 45.7 1.0 OH B:TYR331 4.0 21.9 1.0 CD B:GLN247 4.1 28.3 1.0 O B:HOH786 4.6 37.6 1.0 NE1 B:TRP330 4.7 21.1 1.0 NE2 B:GLN361 4.7 24.7 1.0 CD1 B:TYR357 4.7 16.4 1.0 CZ2 B:TRP330 4.8 16.2 1.0 CE2 B:TYR357 4.9 22.1 1.0 CB B:GLN361 4.9 21.7 1.0 CZ B:TYR331 4.9 17.9 1.0

Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase E361Q Mutant Heme Domain Obtain After Soaking Crystal 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 E361Q Mutant Heme Domain Obtain After Soaking Crystal 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:Cl508 b:38.6 occ:1.00 O C:HOH650 3.0 59.6 1.0 OH C:TYR357 3.0 27.7 1.0 NE2 C:GLN247 3.3 54.6 1.0 ND2 C:ASN366 3.5 25.8 1.0 CE1 C:TYR357 3.6 28.3 1.0 CZ C:TYR357 3.8 26.4 1.0 O C:HOH695 4.1 36.4 1.0 OE1 C:GLN247 4.1 45.0 1.0 OD1 C:ASN366 4.1 30.3 1.0 CD C:GLN247 4.1 43.7 1.0 NH2 C:ARG250 4.2 68.0 1.0 CG C:ASN366 4.2 29.4 1.0 OH C:TYR331 4.3 35.8 1.0 NE2 C:GLN361 4.7 32.0 1.0 CD1 C:TYR357 4.9 29.2 1.0

Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase E361Q Mutant Heme Domain Obtain After Soaking Crystal 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 E361Q Mutant Heme Domain Obtain After Soaking Crystal 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:Cl507 b:31.6 occ:1.00 OH D:TYR357 2.8 23.6 1.0 O D:HOH740 2.9 32.6 1.0 O D:HOH772 3.0 31.6 1.0 NE2 D:GLN247 3.3 29.4 1.0 ND2 D:ASN366 3.4 20.4 1.0 CE1 D:TYR357 3.5 14.0 1.0 NH2 D:ARG250 3.5 58.3 1.0 CZ D:TYR357 3.6 19.6 1.0 OD1 D:ASN366 4.0 20.2 1.0 OE1 D:GLN247 4.0 35.2 1.0 OH D:TYR331 4.1 24.9 1.0 CD D:GLN247 4.1 26.9 1.0 CG D:ASN366 4.1 21.8 1.0 O D:HOH789 4.5 30.0 1.0 CZ D:ARG250 4.7 52.9 1.0 NE2 D:GLN361 4.7 23.2 1.0 NE1 D:TRP330 4.8 23.1 1.0 CD1 D:TYR357 4.8 17.8 1.0 CZ2 D:TRP330 4.9 19.7 1.0 CE2 D:TYR357 5.0 17.2 1.0

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