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Iron 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
Gadolinium (Gd) 4 atoms
Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron 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 Iron atom.
In total 4 binding sites of Iron 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 Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 6cif

Go back to Iron Binding Sites List in 6cif
Iron 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 Iron with other atoms in the Fe 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:Fe501

b:33.0
occ:1.00
 FE A:HEM501 0.0 33.0 1.0
NC A:HEM501 2.0 36.6 1.0
NA A:HEM501 2.1 40.1 1.0
NB A:HEM501 2.1 35.1 1.0
ND A:HEM501 2.1 32.4 1.0
SG A:CYS184 2.4 28.9 1.0
C1C A:HEM501 3.1 39.7 1.0
C4B A:HEM501 3.1 36.9 1.0
C4A A:HEM501 3.1 38.5 1.0
C1B A:HEM501 3.1 35.6 1.0
C1A A:HEM501 3.1 34.3 1.0
C4D A:HEM501 3.1 37.1 1.0
C4C A:HEM501 3.1 37.2 1.0
C1D A:HEM501 3.1 36.1 1.0
CB A:CYS184 3.3 26.8 1.0
CHC A:HEM501 3.4 35.3 1.0
CHB A:HEM501 3.5 29.7 1.0
CHA A:HEM501 3.5 28.3 1.0
CHD A:HEM501 3.5 30.0 1.0
CA A:CYS184 4.0 25.5 1.0
S01 A:F2J503 4.1 50.0 1.0
C3B A:HEM501 4.3 38.4 1.0
C3A A:HEM501 4.3 44.9 1.0
C2B A:HEM501 4.3 37.2 1.0
C2C A:HEM501 4.3 36.5 1.0
C2A A:HEM501 4.3 43.3 1.0
C3C A:HEM501 4.3 28.9 1.0
C3D A:HEM501 4.3 38.8 1.0
C2D A:HEM501 4.3 29.4 1.0
NE1 A:TRP178 4.4 36.4 1.0
C A:CYS184 4.8 25.1 1.0
C02 A:F2J503 4.8 40.8 1.0
C16 A:F2J503 4.8 35.2 1.0
N A:GLY186 4.8 27.4 1.0
N A:VAL185 4.9 24.6 1.0
C06 A:F2J503 4.9 45.2 1.0
CD1 A:TRP178 5.0 30.8 1.0
C05 A:F2J503 5.0 48.2 1.0

Iron binding site 2 out of 4 in 6cif

Go back to Iron Binding Sites List in 6cif
Iron 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 Iron with other atoms in the Fe 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:Fe501

b:19.7
occ:1.00
 FE B:HEM501 0.0 19.7 1.0
ND B:HEM501 2.1 21.5 1.0
NA B:HEM501 2.1 21.6 1.0
NB B:HEM501 2.1 30.9 1.0
NC B:HEM501 2.1 20.8 1.0
SG B:CYS184 2.3 19.8 1.0
C4A B:HEM501 3.1 19.1 1.0
C1B B:HEM501 3.1 29.2 1.0
C1D B:HEM501 3.1 25.5 1.0
C4D B:HEM501 3.1 21.9 1.0
C4C B:HEM501 3.1 23.3 1.0
C1A B:HEM501 3.1 23.6 1.0
C4B B:HEM501 3.1 28.6 1.0
C1C B:HEM501 3.1 23.0 1.0
CB B:CYS184 3.3 19.9 1.0
CHB B:HEM501 3.4 19.1 1.0
CHD B:HEM501 3.4 20.1 1.0
CHC B:HEM501 3.5 27.7 1.0
CHA B:HEM501 3.5 19.6 1.0
S01 B:F2J503 4.0 40.2 1.0
CA B:CYS184 4.1 19.8 1.0
C2B B:HEM501 4.3 28.5 1.0
C3A B:HEM501 4.3 29.6 1.0
NE1 B:TRP178 4.3 22.2 1.0
C2D B:HEM501 4.3 25.8 1.0
C3D B:HEM501 4.3 21.4 1.0
C2A B:HEM501 4.3 26.1 1.0
C3B B:HEM501 4.3 29.9 1.0
C3C B:HEM501 4.4 21.5 1.0
C2C B:HEM501 4.4 28.3 1.0
N B:GLY186 4.7 28.3 1.0
C B:CYS184 4.8 22.1 1.0
C02 B:F2J503 4.8 36.4 1.0
C05 B:F2J503 4.8 33.3 1.0
CD1 B:TRP178 4.9 24.9 1.0
N B:VAL185 4.9 19.6 1.0
C16 B:F2J503 5.0 41.4 1.0

Iron binding site 3 out of 4 in 6cif

Go back to Iron Binding Sites List in 6cif
Iron 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 Iron with other atoms in the Fe 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:Fe501

b:39.2
occ:1.00
 FE C:HEM501 0.0 39.2 1.0
NC C:HEM501 2.1 43.5 1.0
NA C:HEM501 2.1 40.2 1.0
ND C:HEM501 2.1 45.8 1.0
NB C:HEM501 2.1 35.9 1.0
SG C:CYS184 2.3 33.7 1.0
C1C C:HEM501 3.1 47.3 1.0
C1A C:HEM501 3.1 37.9 1.0
C4C C:HEM501 3.1 51.9 1.0
C4D C:HEM501 3.1 39.8 1.0
C4A C:HEM501 3.1 41.5 1.0
C4B C:HEM501 3.1 38.7 1.0
C1D C:HEM501 3.1 49.4 1.0
C1B C:HEM501 3.1 35.0 1.0
CHA C:HEM501 3.4 37.8 1.0
CB C:CYS184 3.4 35.5 1.0
CHC C:HEM501 3.4 42.6 1.0
CHD C:HEM501 3.5 48.1 1.0
CHB C:HEM501 3.5 38.9 1.0
S01 C:F2J503 4.0 52.6 1.0
CA C:CYS184 4.1 34.3 1.0
NE1 C:TRP178 4.2 43.0 1.0
C2C C:HEM501 4.3 48.7 1.0
C3C C:HEM501 4.3 48.3 1.0
C3A C:HEM501 4.3 42.1 1.0
C2A C:HEM501 4.3 48.5 1.0
C3D C:HEM501 4.3 40.0 1.0
C3B C:HEM501 4.3 36.4 1.0
C2B C:HEM501 4.3 38.5 1.0
C2D C:HEM501 4.3 44.7 1.0
N C:GLY186 4.7 46.7 1.0
C02 C:F2J503 4.8 42.6 1.0
C05 C:F2J503 4.8 56.7 1.0
C C:CYS184 4.8 30.0 1.0
CD1 C:TRP178 4.9 44.1 1.0
N C:VAL185 4.9 36.9 1.0

Iron binding site 4 out of 4 in 6cif

Go back to Iron Binding Sites List in 6cif
Iron 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 Iron with other atoms in the Fe 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:Fe501

b:22.0
occ:1.00
 FE D:HEM501 0.0 22.0 1.0
NC D:HEM501 2.0 28.9 1.0
NA D:HEM501 2.1 28.3 1.0
ND D:HEM501 2.1 23.9 1.0
NB D:HEM501 2.1 27.1 1.0
SG D:CYS184 2.3 19.8 1.0
C4C D:HEM501 3.0 25.0 1.0
C4A D:HEM501 3.1 26.5 1.0
C1C D:HEM501 3.1 33.4 1.0
C1D D:HEM501 3.1 22.3 1.0
C1B D:HEM501 3.1 26.2 1.0
C4D D:HEM501 3.1 28.1 1.0
C4B D:HEM501 3.1 29.5 1.0
C1A D:HEM501 3.1 20.9 1.0
CB D:CYS184 3.3 22.2 1.0
CHB D:HEM501 3.4 22.9 1.0
CHD D:HEM501 3.4 21.0 1.0
CHC D:HEM501 3.5 29.8 1.0
CHA D:HEM501 3.5 22.7 1.0
S01 D:F2J503 4.0 42.8 1.0
CA D:CYS184 4.0 24.0 1.0
C3C D:HEM501 4.3 27.8 1.0
C2C D:HEM501 4.3 30.3 1.0
NE1 D:TRP178 4.3 19.6 1.0
C2D D:HEM501 4.3 27.3 1.0
C3D D:HEM501 4.3 27.9 1.0
C3A D:HEM501 4.3 26.1 1.0
C2B D:HEM501 4.3 34.8 1.0
C3B D:HEM501 4.3 27.2 1.0
C2A D:HEM501 4.3 29.7 1.0
N D:GLY186 4.6 32.3 1.0
C05 D:F2J503 4.7 33.9 1.0
C02 D:F2J503 4.8 40.1 1.0
C D:CYS184 4.8 21.8 1.0
N D:VAL185 4.9 25.6 1.0
CD1 D:TRP178 4.9 22.3 1.0
C16 D:F2J503 4.9 42.0 1.0
C06 D:F2J503 5.0 36.4 1.0
CA D:GLY186 5.0 25.4 1.0
N08 D:F2J503 5.0 25.1 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 15:00:50 2024

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