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Iron in PDB 4d3m: Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( 2-(4-Methyl-6-(Methylamino)Pyridin-2-Yl)Ethyl)Benzonitrile

Enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( 2-(4-Methyl-6-(Methylamino)Pyridin-2-Yl)Ethyl)Benzonitrile

All present enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( 2-(4-Methyl-6-(Methylamino)Pyridin-2-Yl)Ethyl)Benzonitrile:
1.14.13.165;

Protein crystallography data

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( 2-(4-Methyl-6-(Methylamino)Pyridin-2-Yl)Ethyl)Benzonitrile, PDB code: 4d3m 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) 52.662 / 1.74
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 80.380, 95.697, 63.070, 90.00, 90.00, 90.00
R / Rfree (%) 16.68 / 18.78

Other elements in 4d3m:

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( 2-(4-Methyl-6-(Methylamino)Pyridin-2-Yl)Ethyl)Benzonitrile 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 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( 2-(4-Methyl-6-(Methylamino)Pyridin-2-Yl)Ethyl)Benzonitrile (pdb code 4d3m). 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 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( 2-(4-Methyl-6-(Methylamino)Pyridin-2-Yl)Ethyl)Benzonitrile, PDB code: 4d3m:

Iron binding site 1 out of 1 in 4d3m

Go back to Iron Binding Sites List in 4d3m
Iron binding site 1 out of 1 in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( 2-(4-Methyl-6-(Methylamino)Pyridin-2-Yl)Ethyl)Benzonitrile


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 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( 2-(4-Methyl-6-(Methylamino)Pyridin-2-Yl)Ethyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe901

b:14.8
occ:1.00
FE A:HEM901 0.0 14.8 1.0
ND A:HEM901 1.9 13.7 1.0
NA A:HEM901 2.0 12.3 1.0
NC A:HEM901 2.1 14.6 1.0
NB A:HEM901 2.1 16.6 1.0
SG A:CYS66 2.5 14.9 1.0
C1D A:HEM901 2.9 14.3 1.0
C4D A:HEM901 3.0 15.9 1.0
C1A A:HEM901 3.0 16.1 1.0
C4C A:HEM901 3.1 18.4 1.0
C4A A:HEM901 3.1 15.1 1.0
C1B A:HEM901 3.1 14.4 1.0
C4B A:HEM901 3.1 13.2 1.0
C1C A:HEM901 3.1 14.0 1.0
CHD A:HEM901 3.4 16.4 1.0
CB A:CYS66 3.4 13.3 1.0
CHA A:HEM901 3.5 14.7 1.0
CHB A:HEM901 3.5 12.6 1.0
CHC A:HEM901 3.5 13.4 1.0
C24 A:IVU904 3.8 16.8 1.0
C23 A:IVU904 3.9 14.8 1.0
C25 A:IVU904 4.1 17.9 1.0
C29 A:IVU904 4.1 18.7 1.0
CA A:CYS66 4.2 15.1 1.0
C2D A:HEM901 4.2 14.1 1.0
C3D A:HEM901 4.2 14.8 1.0
C3A A:HEM901 4.3 15.8 1.0
C2A A:HEM901 4.3 16.1 1.0
C22 A:IVU904 4.3 14.3 1.0
C3C A:HEM901 4.3 17.0 1.0
C2C A:HEM901 4.3 14.6 1.0
C2B A:HEM901 4.3 14.9 1.0
C3B A:HEM901 4.4 14.3 1.0
C20 A:IVU904 4.4 19.7 1.0
NE1 A:TRP60 4.5 17.8 1.0
N21 A:IVU904 4.5 16.0 1.0
C A:CYS66 4.9 19.6 1.0
N A:GLY68 5.0 15.8 1.0
N28 A:IVU904 5.0 14.6 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. 2014.
ISSN: ESSN 1520-4804
PubMed: 25522110
DOI: 10.1021/JM501723P
Page generated: Sun Dec 13 15:31:33 2020

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