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Iron in PDB 2hx3: Rat Nnos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2-Aminoethyl)- Hydroxyamino]-Pentyl}-N'-Nitroguanidine

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

All present enzymatic activity of Rat Nnos 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 Rat Nnos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2-Aminoethyl)- Hydroxyamino]-Pentyl}-N'-Nitroguanidine, PDB code: 2hx3 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) 49.50 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.910, 111.660, 164.210, 90.00, 90.00, 90.00
R / Rfree (%) 21.7 / 25.8

Other elements in 2hx3:

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

Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Rat Nnos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2-Aminoethyl)- Hydroxyamino]-Pentyl}-N'-Nitroguanidine (pdb code 2hx3). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Rat Nnos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2-Aminoethyl)- Hydroxyamino]-Pentyl}-N'-Nitroguanidine, PDB code: 2hx3:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 2hx3

Go back to Iron Binding Sites List in 2hx3
Iron binding site 1 out of 2 in the Rat Nnos 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 Rat Nnos 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:Fe750

b:27.6
occ:1.00
FE A:HEM750 0.0 27.6 1.0
NA A:HEM750 2.0 28.8 1.0
NC A:HEM750 2.0 25.3 1.0
ND A:HEM750 2.0 29.1 1.0
NB A:HEM750 2.1 28.5 1.0
SG A:CYS415 2.3 27.7 1.0
C4C A:HEM750 3.0 26.6 1.0
C1A A:HEM750 3.1 28.3 1.0
C1C A:HEM750 3.1 28.8 1.0
C4D A:HEM750 3.1 28.0 1.0
C4A A:HEM750 3.1 29.0 1.0
C1D A:HEM750 3.1 26.9 1.0
C1B A:HEM750 3.1 26.8 1.0
C4B A:HEM750 3.1 29.5 1.0
CB A:CYS415 3.3 27.5 1.0
CHD A:HEM750 3.4 27.6 1.0
CHA A:HEM750 3.4 27.9 1.0
CHB A:HEM750 3.5 28.2 1.0
CHC A:HEM750 3.5 30.6 1.0
NH1 A:3HX793 4.0 37.0 1.0
CA A:CYS415 4.1 25.6 1.0
C3C A:HEM750 4.3 28.1 1.0
C2A A:HEM750 4.3 30.7 1.0
C3D A:HEM750 4.3 30.0 1.0
C2C A:HEM750 4.3 29.5 1.0
C2D A:HEM750 4.3 29.3 1.0
C3A A:HEM750 4.3 30.1 1.0
C2B A:HEM750 4.3 28.8 1.0
C3B A:HEM750 4.4 31.2 1.0
NO A:3HX793 4.4 34.8 1.0
CZ A:3HX793 4.4 39.6 1.0
NE1 A:TRP409 4.5 28.9 1.0
O3 A:3HX793 4.8 31.5 1.0
C A:CYS415 4.9 26.2 1.0
O2 A:3HX793 4.9 33.9 1.0
NH2 A:3HX793 4.9 35.8 1.0
N A:GLY417 4.9 23.5 1.0
N A:VAL416 5.0 24.8 1.0

Iron binding site 2 out of 2 in 2hx3

Go back to Iron Binding Sites List in 2hx3
Iron binding site 2 out of 2 in the Rat Nnos 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 Rat Nnos 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:Fe750

b:26.5
occ:1.00
FE B:HEM750 0.0 26.5 1.0
NC B:HEM750 2.0 25.4 1.0
NB B:HEM750 2.0 26.9 1.0
NA B:HEM750 2.0 29.3 1.0
ND B:HEM750 2.0 27.2 1.0
SG B:CYS415 2.3 27.2 1.0
C4B B:HEM750 3.0 28.4 1.0
C1D B:HEM750 3.0 27.9 1.0
C1A B:HEM750 3.0 29.2 1.0
C4D B:HEM750 3.1 27.3 1.0
C1C B:HEM750 3.1 25.2 1.0
C4C B:HEM750 3.1 25.1 1.0
C1B B:HEM750 3.1 29.0 1.0
C4A B:HEM750 3.1 28.6 1.0
CB B:CYS415 3.3 21.7 1.0
CHC B:HEM750 3.4 27.0 1.0
CHD B:HEM750 3.4 27.4 1.0
CHA B:HEM750 3.4 29.0 1.0
CHB B:HEM750 3.5 28.6 1.0
NH1 B:3HX793 3.9 36.7 1.0
CA B:CYS415 4.1 25.4 1.0
C3D B:HEM750 4.3 30.5 1.0
C2D B:HEM750 4.3 27.7 1.0
C2A B:HEM750 4.3 30.1 1.0
C2B B:HEM750 4.3 26.9 1.0
C2C B:HEM750 4.3 26.2 1.0
C3C B:HEM750 4.3 26.5 1.0
C3B B:HEM750 4.3 31.3 1.0
C3A B:HEM750 4.3 28.8 1.0
CZ B:3HX793 4.3 37.5 1.0
NO B:3HX793 4.3 35.5 1.0
NE1 B:TRP409 4.4 24.9 1.0
O2 B:3HX793 4.6 35.8 1.0
NH2 B:3HX793 4.8 34.2 1.0
N B:GLY417 4.8 25.6 1.0
C B:CYS415 4.9 26.4 1.0
NE B:3HX793 4.9 39.4 1.0
O3 B:3HX793 5.0 37.8 1.0
N B:VAL416 5.0 26.8 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: Sun Dec 13 14:46:34 2020

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