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Iron in PDB 4cx7: Structure of Human Inos Heme Domain in Complex with (R)-6-( 3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Inos Heme Domain in Complex with (R)-6-( 3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Human Inos Heme Domain in Complex with (R)-6-( 3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Inos Heme Domain in Complex with (R)-6-( 3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine, PDB code: 4cx7 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) 146.83 / 3.16
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 189.223, 189.223, 232.773, 90.00, 90.00, 90.00
R / Rfree (%) 17.352 / 21.622

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Human Inos Heme Domain in Complex with (R)-6-( 3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine (pdb code 4cx7). 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 Human Inos Heme Domain in Complex with (R)-6-( 3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine, PDB code: 4cx7:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 4cx7

Go back to Iron Binding Sites List in 4cx7
Iron binding site 1 out of 4 in the Structure of Human Inos Heme Domain in Complex with (R)-6-( 3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Human Inos Heme Domain in Complex with (R)-6-( 3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe550

b:53.3
occ:1.00
 FE A:HEM550 0.0 53.3 1.0
ND A:HEM550 1.9 49.4 1.0
NA A:HEM550 2.0 56.7 1.0
NC A:HEM550 2.0 50.5 1.0
NB A:HEM550 2.1 50.3 1.0
SG A:CYS200 2.4 41.1 1.0
C1D A:HEM550 2.9 48.3 1.0
C4D A:HEM550 2.9 51.7 1.0
C1A A:HEM550 3.0 56.2 1.0
C4C A:HEM550 3.0 53.9 1.0
C4A A:HEM550 3.0 54.5 1.0
C1C A:HEM550 3.0 55.5 1.0
C4B A:HEM550 3.0 52.8 1.0
C1B A:HEM550 3.1 50.5 1.0
CHD A:HEM550 3.4 48.9 1.0
CB A:CYS200 3.4 47.5 1.0
CHA A:HEM550 3.4 53.1 1.0
CHC A:HEM550 3.4 53.5 1.0
CHB A:HEM550 3.5 47.9 1.0
C07 A:S71800 3.8 52.7 1.0
C03 A:S71800 3.9 52.1 1.0
C04 A:S71800 4.0 50.7 1.0
C2D A:HEM550 4.2 51.4 1.0
C3D A:HEM550 4.2 52.5 1.0
C2A A:HEM550 4.2 53.0 1.0
C3C A:HEM550 4.2 61.5 1.0
C2C A:HEM550 4.2 59.6 1.0
C3A A:HEM550 4.2 54.1 1.0
CA A:CYS200 4.3 48.4 1.0
C2B A:HEM550 4.3 52.4 1.0
C3B A:HEM550 4.3 55.1 1.0
NE1 A:TRP194 4.6 48.7 1.0
C02 A:S71800 4.7 53.7 1.0
C05 A:S71800 4.8 50.7 1.0
C A:CYS200 5.0 48.1 1.0
N A:GLY202 5.0 46.1 1.0

Iron binding site 2 out of 4 in 4cx7

Go back to Iron Binding Sites List in 4cx7
Iron binding site 2 out of 4 in the Structure of Human Inos Heme Domain in Complex with (R)-6-( 3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Human Inos Heme Domain in Complex with (R)-6-( 3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe550

b:58.4
occ:1.00
 FE B:HEM550 0.0 58.4 1.0
ND B:HEM550 1.9 55.2 1.0
NA B:HEM550 2.0 64.2 1.0
NC B:HEM550 2.1 58.0 1.0
NB B:HEM550 2.1 55.4 1.0
SG B:CYS200 2.4 42.5 1.0
C1D B:HEM550 2.9 55.5 1.0
C4D B:HEM550 2.9 55.7 1.0
C1A B:HEM550 3.0 66.9 1.0
C4C B:HEM550 3.0 58.3 1.0
C4B B:HEM550 3.0 58.6 1.0
C4A B:HEM550 3.0 59.8 1.0
C1B B:HEM550 3.1 57.6 1.0
C1C B:HEM550 3.1 61.6 1.0
CB B:CYS200 3.3 49.8 1.0
CHD B:HEM550 3.4 56.3 1.0
CHA B:HEM550 3.4 63.1 1.0
CHB B:HEM550 3.4 55.7 1.0
CHC B:HEM550 3.4 59.9 1.0
C03 B:S71800 3.8 64.2 1.0
C07 B:S71800 3.9 64.3 1.0
C04 B:S71800 3.9 63.5 1.0
CA B:CYS200 4.1 54.5 1.0
C2D B:HEM550 4.2 55.6 1.0
C3D B:HEM550 4.2 56.1 1.0
C2A B:HEM550 4.2 59.1 1.0
C3A B:HEM550 4.2 56.3 1.0
C3C B:HEM550 4.2 61.5 1.0
C2C B:HEM550 4.3 66.4 1.0
C2B B:HEM550 4.3 60.7 1.0
C3B B:HEM550 4.3 61.3 1.0
C02 B:S71800 4.6 63.9 1.0
NE1 B:TRP194 4.6 61.8 1.0
C05 B:S71800 4.8 53.0 1.0
N B:GLY202 4.9 55.1 1.0
C B:CYS200 4.9 57.6 1.0

Iron binding site 3 out of 4 in 4cx7

Go back to Iron Binding Sites List in 4cx7
Iron binding site 3 out of 4 in the Structure of Human Inos Heme Domain in Complex with (R)-6-( 3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Human Inos Heme Domain in Complex with (R)-6-( 3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe550

b:81.0
occ:1.00
 FE C:HEM550 0.0 81.0 1.0
ND C:HEM550 1.9 79.3 1.0
NA C:HEM550 2.0 93.5 1.0
NC C:HEM550 2.1 81.7 1.0
NB C:HEM550 2.1 80.6 1.0
SG C:CYS200 2.5 76.3 1.0
C1D C:HEM550 2.9 79.9 1.0
C4D C:HEM550 2.9 81.2 1.0
C1A C:HEM550 3.0 88.4 1.0
C4A C:HEM550 3.0 94.3 1.0
C4B C:HEM550 3.1 82.5 1.0
C4C C:HEM550 3.1 89.0 1.0
C1B C:HEM550 3.1 83.5 1.0
C1C C:HEM550 3.1 87.7 1.0
CHD C:HEM550 3.4 85.9 1.0
CHA C:HEM550 3.4 84.1 1.0
CHB C:HEM550 3.4 89.7 1.0
CHC C:HEM550 3.4 88.1 1.0
CB C:CYS200 3.5 78.9 1.0
C07 C:S71800 3.6 77.1 1.0
C03 C:S71800 3.8 79.5 1.0
C04 C:S71800 3.8 74.3 1.0
C2D C:HEM550 4.2 83.2 1.0
C3D C:HEM550 4.2 84.2 1.0
C2A C:HEM550 4.2 79.6 1.0
C3A C:HEM550 4.2 87.3 1.0
C3C C:HEM550 4.3 95.3 1.0
C2C C:HEM550 4.3 90.9 1.0
C2B C:HEM550 4.3 86.0 1.0
CA C:CYS200 4.3 79.6 1.0
C3B C:HEM550 4.3 86.7 1.0
C02 C:S71800 4.6 73.6 1.0
C05 C:S71800 4.7 69.9 1.0
NE1 C:TRP194 4.8 0.3 1.0

Iron binding site 4 out of 4 in 4cx7

Go back to Iron Binding Sites List in 4cx7
Iron binding site 4 out of 4 in the Structure of Human Inos Heme Domain in Complex with (R)-6-( 3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Human Inos Heme Domain in Complex with (R)-6-( 3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe550

b:56.0
occ:1.00
 FE D:HEM550 0.0 56.0 1.0
ND D:HEM550 1.9 51.9 1.0
NA D:HEM550 2.0 59.4 1.0
NC D:HEM550 2.1 53.3 1.0
NB D:HEM550 2.1 54.5 1.0
SG D:CYS200 2.3 44.1 1.0
C4D D:HEM550 2.9 54.2 1.0
C1D D:HEM550 2.9 52.0 1.0
C1A D:HEM550 3.0 62.3 1.0
C4A D:HEM550 3.0 61.8 1.0
C1C D:HEM550 3.0 56.4 1.0
C4B D:HEM550 3.1 56.4 1.0
C4C D:HEM550 3.1 56.8 1.0
C1B D:HEM550 3.1 53.3 1.0
CB D:CYS200 3.3 47.9 1.0
CHA D:HEM550 3.3 59.6 1.0
CHC D:HEM550 3.4 58.8 1.0
CHD D:HEM550 3.4 51.4 1.0
CHB D:HEM550 3.5 54.6 1.0
C07 D:S71800 3.6 47.9 1.0
C03 D:S71800 3.7 56.5 1.0
C04 D:S71800 3.8 50.7 1.0
CA D:CYS200 4.1 51.7 1.0
C2A D:HEM550 4.1 63.2 1.0
C3A D:HEM550 4.2 62.8 1.0
C2D D:HEM550 4.2 53.0 1.0
C3D D:HEM550 4.2 56.6 1.0
C2C D:HEM550 4.2 58.2 1.0
C3C D:HEM550 4.3 57.2 1.0
C2B D:HEM550 4.3 55.7 1.0
C3B D:HEM550 4.4 59.2 1.0
NE1 D:TRP194 4.5 52.2 1.0
C02 D:S71800 4.6 55.4 1.0
C05 D:S71800 4.6 48.4 1.0
C D:CYS200 4.9 53.1 1.0
N D:GLY202 4.9 48.0 1.0

Reference:

H.Li, J.Jamal, S.L.Delker, C.Plaza, H.Ji, Q.Jing, H.Huang, S.Kang, R.B.Silverman, T.L.Poulos. Mobility of A Conserved Tyrosine Residue Controls Isoform- Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases. Biochemistry V. 53 5272 2014.
ISSN: ISSN 0006-2960
PubMed: 25089924
DOI: 10.1021/BI500561H
Page generated: Mon Aug 5 00:59:37 2024

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