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Iron in PDB 2hx2: Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine

Enzymatic activity of Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine

All present enzymatic activity of Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine:
1.14.13.39;

Protein crystallography data

The structure of Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine, PDB code: 2hx2 was solved by J.Igarashi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.36 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.820, 106.850, 156.350, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 21.3

Other elements in 2hx2:

The structure of Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine also contains other interesting chemical elements:

Arsenic (As) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine (pdb code 2hx2). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine, PDB code: 2hx2:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 2hx2

Go back to Iron Binding Sites List in 2hx2
Iron binding site 1 out of 2 in the Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe700

b:21.7
occ:1.00
FE A:HEM700 0.0 21.7 1.0
NB A:HEM700 2.0 21.0 1.0
ND A:HEM700 2.0 21.6 1.0
NC A:HEM700 2.0 21.1 1.0
NA A:HEM700 2.0 23.3 1.0
SG A:CYS186 2.3 23.6 1.0
C4B A:HEM700 3.1 22.4 1.0
C1D A:HEM700 3.1 21.9 1.0
C1B A:HEM700 3.1 22.8 1.0
C1A A:HEM700 3.1 21.7 1.0
C4D A:HEM700 3.1 21.9 1.0
C1C A:HEM700 3.1 20.7 1.0
C4C A:HEM700 3.1 20.9 1.0
C4A A:HEM700 3.1 22.6 1.0
CB A:CYS186 3.3 21.5 1.0
CHC A:HEM700 3.4 21.8 1.0
CHD A:HEM700 3.5 21.9 1.0
CHA A:HEM700 3.5 20.5 1.0
CHB A:HEM700 3.5 21.8 1.0
CA A:CYS186 4.1 21.6 1.0
NH1 A:3HX793 4.3 34.3 1.0
C2B A:HEM700 4.3 21.4 1.0
C2D A:HEM700 4.3 21.9 1.0
C3B A:HEM700 4.3 22.6 1.0
C2A A:HEM700 4.3 21.7 1.0
C3D A:HEM700 4.3 22.9 1.0
C2C A:HEM700 4.3 21.6 1.0
C3A A:HEM700 4.3 22.2 1.0
NE1 A:TRP180 4.3 21.7 1.0
C3C A:HEM700 4.3 22.6 1.0
NO A:3HX793 4.5 32.2 1.0
CZ A:3HX793 4.7 37.7 1.0
O3 A:3HX793 4.7 30.1 1.0
N A:GLY188 4.7 21.8 1.0
C A:CYS186 4.8 22.4 1.0
NH2 A:3HX793 4.9 31.2 1.0
O2 A:3HX793 4.9 33.2 1.0
N A:VAL187 5.0 21.2 1.0
CD1 A:TRP180 5.0 22.1 1.0

Iron binding site 2 out of 2 in 2hx2

Go back to Iron Binding Sites List in 2hx2
Iron binding site 2 out of 2 in the Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe700

b:22.6
occ:1.00
FE B:HEM700 0.0 22.6 1.0
ND B:HEM700 2.0 23.0 1.0
NB B:HEM700 2.0 24.1 1.0
NA B:HEM700 2.0 23.6 1.0
NC B:HEM700 2.0 21.9 1.0
SG B:CYS186 2.3 23.0 1.0
C1B B:HEM700 3.1 24.0 1.0
C4B B:HEM700 3.1 24.1 1.0
C1C B:HEM700 3.1 23.6 1.0
C4A B:HEM700 3.1 22.5 1.0
C4D B:HEM700 3.1 22.4 1.0
C1A B:HEM700 3.1 22.9 1.0
C4C B:HEM700 3.1 19.6 1.0
C1D B:HEM700 3.1 23.1 1.0
CB B:CYS186 3.3 24.0 1.0
CHB B:HEM700 3.4 23.6 1.0
CHC B:HEM700 3.4 23.9 1.0
CHD B:HEM700 3.5 22.6 1.0
CHA B:HEM700 3.5 22.7 1.0
NH1 B:3HX793 4.1 38.1 1.0
CA B:CYS186 4.1 23.4 1.0
C2B B:HEM700 4.3 23.8 1.0
C3B B:HEM700 4.3 24.8 1.0
C2C B:HEM700 4.3 22.2 1.0
C3A B:HEM700 4.3 25.4 1.0
NE1 B:TRP180 4.3 24.1 1.0
C2A B:HEM700 4.3 25.4 1.0
C3D B:HEM700 4.3 24.4 1.0
C2D B:HEM700 4.3 22.4 1.0
C3C B:HEM700 4.4 24.2 1.0
NO B:3HX793 4.4 36.1 1.0
CZ B:3HX793 4.6 38.3 1.0
O3 B:3HX793 4.7 32.0 1.0
N B:GLY188 4.8 22.7 1.0
C B:CYS186 4.9 22.1 1.0
N B:VAL187 5.0 22.1 1.0
CD1 B:TRP180 5.0 24.9 1.0
O2 B:3HX793 5.0 38.2 1.0

Reference:

J.Seo, J.Igarashi, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Structure-Based Design and Synthesis of N(Omega)-Nitro-L-Arginine-Containing Peptidomimetics As Selective Inhibitors of Neuronal Nitric Oxide Synthase. Displacement of the Heme Structural Water. J.Med.Chem. V. 50 2089 2007.
ISSN: ISSN 0022-2623
PubMed: 17425297
DOI: 10.1021/JM061305C
Page generated: Sat Aug 3 23:10:15 2024

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