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Iron in PDB 4d3o: Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6-(3-(2-(1H-Pyrrolo(2,3-B)Pyridin-6-Yl)Ethyl)- 5-(Aminomethyl)Phenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6-(3-(2-(1H-Pyrrolo(2,3-B)Pyridin-6-Yl)Ethyl)- 5-(Aminomethyl)Phenethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6-(3-(2-(1H-Pyrrolo(2,3-B)Pyridin-6-Yl)Ethyl)- 5-(Aminomethyl)Phenethyl)-4-Methylpyridin-2-Amine:
1.14.13.165;

Protein crystallography data

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6-(3-(2-(1H-Pyrrolo(2,3-B)Pyridin-6-Yl)Ethyl)- 5-(Aminomethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 4d3o was solved by J.K.Holden, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.727 / 1.90
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 79.853, 93.453, 62.483, 90.00, 90.00, 90.00
R / Rfree (%) 16.66 / 20.77

Other elements in 4d3o:

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6-(3-(2-(1H-Pyrrolo(2,3-B)Pyridin-6-Yl)Ethyl)- 5-(Aminomethyl)Phenethyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6-(3-(2-(1H-Pyrrolo(2,3-B)Pyridin-6-Yl)Ethyl)- 5-(Aminomethyl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 4d3o). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6-(3-(2-(1H-Pyrrolo(2,3-B)Pyridin-6-Yl)Ethyl)- 5-(Aminomethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 4d3o:

Iron binding site 1 out of 1 in 4d3o

Go back to Iron Binding Sites List in 4d3o
Iron binding site 1 out of 1 in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6-(3-(2-(1H-Pyrrolo(2,3-B)Pyridin-6-Yl)Ethyl)- 5-(Aminomethyl)Phenethyl)-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 Bacillus Subtilis Nitric Oxide Synthase in Complex with 6-(3-(2-(1H-Pyrrolo(2,3-B)Pyridin-6-Yl)Ethyl)- 5-(Aminomethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe901

b:13.6
occ:1.00
 FE A:HEM901 0.0 13.6 1.0
ND A:HEM901 1.9 10.2 1.0
NA A:HEM901 2.0 14.7 1.0
NC A:HEM901 2.1 12.6 1.0
NB A:HEM901 2.1 9.9 1.0
SG A:CYS66 2.5 14.2 1.0
C1D A:HEM901 2.9 10.7 1.0
C4D A:HEM901 2.9 14.0 1.0
C1A A:HEM901 3.0 18.3 1.0
C4C A:HEM901 3.0 15.6 1.0
C4A A:HEM901 3.0 14.6 1.0
C4B A:HEM901 3.1 10.4 1.0
C1B A:HEM901 3.1 13.1 1.0
C1C A:HEM901 3.1 14.3 1.0
CB A:CYS66 3.3 12.0 1.0
CHD A:HEM901 3.4 14.6 1.0
CHA A:HEM901 3.4 16.1 1.0
CHC A:HEM901 3.5 10.5 1.0
CHB A:HEM901 3.5 14.4 1.0
C26 A:S97904 3.8 33.3 1.0
C27 A:S97904 4.0 29.4 1.0
C25 A:S97904 4.0 28.8 1.0
CA A:CYS66 4.1 10.9 1.0
C2D A:HEM901 4.2 11.1 1.0
C29 A:S97904 4.2 33.9 1.0
C3D A:HEM901 4.2 13.5 1.0
C2A A:HEM901 4.2 16.4 1.0
C3A A:HEM901 4.2 14.1 1.0
C2C A:HEM901 4.3 15.3 1.0
C3C A:HEM901 4.3 14.8 1.0
C2B A:HEM901 4.3 14.2 1.0
C24 A:S97904 4.3 28.2 1.0
C3B A:HEM901 4.3 15.9 1.0
C22 A:S97904 4.3 27.4 1.0
NE1 A:TRP60 4.4 12.9 1.0
N23 A:S97904 4.5 22.7 1.0
N A:GLY68 4.8 14.1 1.0
C A:CYS66 4.9 12.5 1.0
N A:ILE67 4.9 12.1 1.0

Reference:

J.K.Holden, S.Kang, S.A.Hollingsworth, H.Li, N.Lim, S.Chen, H.Huang, F.Xue, W.Tang, R.B.Silverman, T.L.Poulos. Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors. J.Med.Chem. V. 58 994 2015.
ISSN: ISSN 0022-2623
PubMed: 25522110
DOI: 10.1021/JM501723P
Page generated: Mon Aug 5 01:08:55 2024

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