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Iron in PDB 6cic: Structure of the Human Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide

Enzymatic activity of Structure of the Human Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide

All present enzymatic activity of Structure of the Human Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide:
1.14.13.39;

Protein crystallography data

The structure of Structure of the Human Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide, PDB code: 6cic 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) 37.92 / 1.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.318, 122.157, 165.131, 90.00, 90.00, 90.00
R / Rfree (%) 17.2 / 20.4

Other elements in 6cic:

The structure of Structure of the Human Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of the Human Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide (pdb code 6cic). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of the Human Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide, PDB code: 6cic:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6cic

Go back to Iron Binding Sites List in 6cic
Iron binding site 1 out of 2 in the Structure of the Human Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of the Human Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:29.9
occ:1.00
 FE A:HEM801 0.0 29.9 1.0
NC A:HEM801 2.0 27.9 1.0
ND A:HEM801 2.1 30.9 1.0
NB A:HEM801 2.1 29.7 1.0
NA A:HEM801 2.1 29.4 1.0
SG A:CYS420 2.4 30.6 1.0
C4D A:HEM801 3.0 31.9 1.0
C4C A:HEM801 3.0 23.0 1.0
C1C A:HEM801 3.1 28.2 1.0
C1D A:HEM801 3.1 33.1 1.0
C4B A:HEM801 3.1 31.0 1.0
C1B A:HEM801 3.1 33.1 1.0
C4A A:HEM801 3.1 32.6 1.0
C1A A:HEM801 3.1 31.8 1.0
CB A:CYS420 3.4 26.6 1.0
CHD A:HEM801 3.4 30.0 1.0
CHC A:HEM801 3.4 25.6 1.0
CHA A:HEM801 3.4 32.3 1.0
CHB A:HEM801 3.5 32.9 1.0
S01 A:7R2803 3.8 43.2 1.0
CA A:CYS420 4.1 25.2 1.0
C3D A:HEM801 4.2 34.0 1.0
C2D A:HEM801 4.3 33.4 1.0
C3C A:HEM801 4.3 28.3 1.0
C2C A:HEM801 4.3 26.5 1.0
C2B A:HEM801 4.3 34.1 1.0
NE1 A:TRP414 4.3 30.4 1.0
C3B A:HEM801 4.3 31.6 1.0
C3A A:HEM801 4.3 31.8 1.0
C2A A:HEM801 4.4 29.7 1.0
C05 A:7R2803 4.7 34.4 1.0
N A:GLY422 4.7 30.3 1.0
C02 A:7R2803 4.8 35.4 1.0
C A:CYS420 4.8 29.9 1.0
CD1 A:TRP414 4.9 26.0 1.0
N A:VAL421 4.9 30.8 1.0
C22 A:7R2803 5.0 35.9 1.0

Iron binding site 2 out of 2 in 6cic

Go back to Iron Binding Sites List in 6cic
Iron binding site 2 out of 2 in the Structure of the Human Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of the Human Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:31.1
occ:1.00
 FE B:HEM801 0.0 31.1 1.0
ND B:HEM801 2.0 29.7 1.0
NC B:HEM801 2.1 26.5 1.0
NB B:HEM801 2.1 31.9 1.0
NA B:HEM801 2.1 32.0 1.0
SG B:CYS420 2.4 32.8 1.0
C4D B:HEM801 3.0 31.9 1.0
C1D B:HEM801 3.1 28.6 1.0
C1C B:HEM801 3.1 33.0 1.0
C4C B:HEM801 3.1 27.5 1.0
C4B B:HEM801 3.1 34.1 1.0
C1A B:HEM801 3.1 33.4 1.0
C4A B:HEM801 3.1 33.1 1.0
C1B B:HEM801 3.2 30.5 1.0
CB B:CYS420 3.3 23.4 1.0
CHC B:HEM801 3.4 29.9 1.0
CHA B:HEM801 3.4 29.4 1.0
CHD B:HEM801 3.5 32.2 1.0
CHB B:HEM801 3.5 28.3 1.0
S01 B:7R2803 3.9 44.1 1.0
CA B:CYS420 4.1 27.9 1.0
C3D B:HEM801 4.2 35.1 1.0
C2D B:HEM801 4.3 29.8 1.0
NE1 B:TRP414 4.3 32.2 1.0
C3C B:HEM801 4.3 28.7 1.0
C2C B:HEM801 4.3 33.2 1.0
C2A B:HEM801 4.3 28.2 1.0
C3A B:HEM801 4.3 35.8 1.0
C3B B:HEM801 4.3 31.9 1.0
C2B B:HEM801 4.4 33.6 1.0
C05 B:7R2803 4.7 40.4 1.0
N B:GLY422 4.7 32.1 1.0
C02 B:7R2803 4.8 36.9 1.0
C B:CYS420 4.8 31.7 1.0
C22 B:7R2803 4.9 35.0 1.0
CD1 B:TRP414 4.9 30.7 1.0
N B:VAL421 5.0 33.6 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: Tue Aug 6 15:00:43 2024

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