Atomistry » Chlorine » PDB 6cdq-6coc » 6cif
Atomistry »
  Chlorine »
    PDB 6cdq-6coc »
      6cif »

Chlorine in PDB 6cif: Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide

Enzymatic activity of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide

All present enzymatic activity of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide:
1.14.13.39;

Protein crystallography data

The structure of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide, PDB code: 6cif was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.07 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.789, 152.579, 108.690, 90.00, 90.81, 90.00
R / Rfree (%) 18.9 / 24.6

Other elements in 6cif:

The structure of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide 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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide (pdb code 6cif). 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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide, PDB code: 6cif:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6cif

Go back to Chlorine Binding Sites List in 6cif
Chlorine binding site 1 out of 4 in the Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl508

b:49.2
occ:1.00
 OH A:TYR357 2.9 36.3 1.0
O A:HOH668 3.1 50.0 1.0
ND2 A:ASN366 3.3 32.2 1.0
NE2 A:GLN247 3.5 51.1 1.0
CE1 A:TYR357 3.5 25.0 1.0
CZ A:TYR357 3.7 34.0 1.0
C12 A:F2J503 3.8 48.5 1.0
OD1 A:ASN366 3.9 45.8 1.0
CG A:ASN366 4.1 40.9 1.0
C13 A:F2J503 4.1 48.8 1.0
OH A:TYR331 4.2 45.6 1.0
NH2 A:ARG250 4.3 66.5 1.0
OE1 A:GLN247 4.3 38.9 1.0
CD A:GLN247 4.3 47.4 1.0
OE1 A:GLU361 4.7 40.7 1.0
CD1 A:TYR357 4.8 31.5 1.0

Chlorine binding site 2 out of 4 in 6cif

Go back to Chlorine Binding Sites List in 6cif
Chlorine binding site 2 out of 4 in the Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:37.5
occ:1.00
 O B:HOH686 2.8 47.4 1.0
OH B:TYR357 3.0 32.2 1.0
ND2 B:ASN366 3.3 25.4 1.0
NE2 B:GLN247 3.4 37.8 1.0
O B:HOH619 3.4 48.2 1.0
CE1 B:TYR357 3.6 20.2 1.0
CZ B:TYR357 3.8 22.4 1.0
NH2 B:ARG250 3.8 53.9 1.0
OD1 B:ASN366 3.8 26.6 1.0
C12 B:F2J503 3.9 30.2 1.0
OH B:TYR331 3.9 35.4 1.0
CG B:ASN366 4.0 31.1 1.0
C13 B:F2J503 4.2 33.3 1.0
CD B:GLN247 4.3 39.8 1.0
OE1 B:GLN247 4.3 41.3 1.0
OE1 B:GLU361 4.6 29.1 1.0
CZ B:ARG250 4.8 49.0 1.0
CD1 B:TYR357 4.8 20.8 1.0
CZ2 B:TRP330 4.8 21.3 1.0
O B:HOH754 4.8 59.1 1.0
O B:HOH723 4.9 52.2 1.0
NE1 B:TRP330 5.0 26.4 1.0
CZ B:TYR331 5.0 35.1 1.0

Chlorine binding site 3 out of 4 in 6cif

Go back to Chlorine Binding Sites List in 6cif
Chlorine binding site 3 out of 4 in the Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl509

b:58.8
occ:1.00
 OH C:TYR357 3.1 41.3 1.0
CE1 C:TYR357 3.2 36.8 1.0
NE2 C:GLN247 3.5 62.0 1.0
ND2 C:ASN366 3.5 33.0 1.0
CZ C:TYR357 3.6 41.9 1.0
C12 C:F2J503 3.8 53.3 1.0
OE1 C:GLN247 3.8 39.7 1.0
NH2 C:ARG250 3.9 70.8 1.0
OD1 C:ASN366 4.0 30.2 1.0
CD C:GLN247 4.1 55.0 1.0
OH C:TYR331 4.1 51.8 1.0
C13 C:F2J503 4.1 53.9 1.0
CG C:ASN366 4.2 32.6 1.0
CD1 C:TYR357 4.5 37.9 1.0
OE1 C:GLU361 4.6 60.7 1.0
NE1 C:TRP330 4.8 29.2 1.0
CZ2 C:TRP330 4.8 25.8 1.0
CE2 C:TYR357 4.9 37.7 1.0
C11 C:F2J503 5.0 57.6 1.0

Chlorine binding site 4 out of 4 in 6cif

Go back to Chlorine Binding Sites List in 6cif
Chlorine binding site 4 out of 4 in the Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl508

b:34.6
occ:1.00
 OH D:TYR357 2.9 33.1 1.0
O D:HOH605 3.1 35.6 1.0
NE2 D:GLN247 3.2 26.7 1.0
O D:HOH708 3.3 45.9 1.0
CE1 D:TYR357 3.4 20.0 1.0
ND2 D:ASN366 3.5 30.8 1.0
CZ D:TYR357 3.6 20.4 1.0
C12 D:F2J503 3.7 46.2 1.0
NH2 D:ARG250 4.0 51.0 1.0
C13 D:F2J503 4.1 39.0 1.0
OD1 D:ASN366 4.1 29.4 1.0
CD D:GLN247 4.1 34.5 1.0
OE1 D:GLN247 4.1 37.8 1.0
OH D:TYR331 4.2 29.6 1.0
CG D:ASN366 4.2 33.5 1.0
OE1 D:GLU361 4.5 39.3 1.0
CD1 D:TYR357 4.7 21.0 1.0
C11 D:F2J503 4.9 38.5 1.0
CZ2 D:TRP330 4.9 27.3 1.0
CZ D:ARG250 4.9 48.3 1.0
NE1 D:TRP330 4.9 27.4 1.0
CE2 D:TYR357 5.0 27.2 1.0

Reference:

H.Li, R.J.Evenson, G.Chreifi, R.B.Silverman, T.L.Poulos. Structural Basis For Isoform Selective Nitric Oxide Synthase Inhibition By Thiophene-2-Carboximidamides. Biochemistry V. 57 6319 2018.
ISSN: ISSN 1520-4995
PubMed: 30335983
DOI: 10.1021/ACS.BIOCHEM.8B00895
Page generated: Sat Jul 12 12:24:41 2025

Last articles

Zn in 9UUO
Zn in 9UUS
Zn in 9W4R
Zn in 9VKW
Zn in 9W4S
Zn in 9VH1
Zn in 9RMX
Zn in 9RMU
Zn in 9QWN
Zn in 9U9Y
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy