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Iron in PDB 4d3k: Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine)

Enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine):
1.14.13.165;

Protein crystallography data

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine), PDB code: 4d3k 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) 75.435 / 2.02
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 80.973, 94.550, 125.123, 90.00, 90.00, 90.00
R / Rfree (%) 17.18 / 19.87

Other elements in 4d3k:

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine) also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine) (pdb code 4d3k). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine), PDB code: 4d3k:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4d3k

Go back to Iron Binding Sites List in 4d3k
Iron binding site 1 out of 2 in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(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 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe901

b:15.3
occ:1.00
 FE A:HEM901 0.0 15.3 1.0
ND A:HEM901 1.9 14.5 1.0
NA A:HEM901 2.0 15.7 1.0
NC A:HEM901 2.1 15.7 1.0
NB A:HEM901 2.1 15.3 1.0
SG A:CYS66 2.6 15.2 1.0
C1D A:HEM901 2.9 14.2 1.0
C4D A:HEM901 2.9 17.9 1.0
C1A A:HEM901 3.0 18.4 1.0
C4C A:HEM901 3.0 16.7 1.0
C4A A:HEM901 3.1 16.6 1.0
C4B A:HEM901 3.1 15.2 1.0
C1B A:HEM901 3.1 16.4 1.0
C1C A:HEM901 3.1 14.9 1.0
CHD A:HEM901 3.3 15.8 1.0
CB A:CYS66 3.4 11.7 1.0
CHA A:HEM901 3.4 19.8 1.0
CHC A:HEM901 3.5 13.2 1.0
CHB A:HEM901 3.5 16.3 1.0
C14 A:12S904 3.7 23.1 1.0
C15 A:12S904 3.9 19.3 1.0
C17 A:12S904 4.0 23.2 1.0
C2D A:HEM901 4.1 17.1 1.0
CA A:CYS66 4.1 12.8 1.0
C13 A:12S904 4.2 19.6 1.0
C3D A:HEM901 4.2 15.9 1.0
C2A A:HEM901 4.2 18.1 1.0
C3A A:HEM901 4.2 17.0 1.0
C3C A:HEM901 4.3 14.8 1.0
C2C A:HEM901 4.3 15.6 1.0
C2B A:HEM901 4.3 17.8 1.0
C3B A:HEM901 4.3 16.5 1.0
C16 A:12S904 4.4 17.8 1.0
NE1 A:TRP60 4.6 15.1 1.0
C12 A:12S904 4.6 23.0 1.0
N11 A:12S904 4.7 17.0 1.0
C A:CYS66 4.9 14.6 1.0

Iron binding site 2 out of 2 in 4d3k

Go back to Iron Binding Sites List in 4d3k
Iron binding site 2 out of 2 in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(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 Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe901

b:15.7
occ:1.00
 FE B:HEM901 0.0 15.7 1.0
ND B:HEM901 1.9 15.4 1.0
NA B:HEM901 2.0 16.5 1.0
NC B:HEM901 2.1 14.0 1.0
NB B:HEM901 2.1 15.6 1.0
SG B:CYS66 2.7 16.2 1.0
C1D B:HEM901 2.9 14.3 1.0
C4D B:HEM901 2.9 18.2 1.0
C1A B:HEM901 3.0 20.4 1.0
C4C B:HEM901 3.0 14.8 1.0
C4A B:HEM901 3.1 17.6 1.0
C4B B:HEM901 3.1 17.4 1.0
C1B B:HEM901 3.1 14.2 1.0
C1C B:HEM901 3.1 16.1 1.0
CHD B:HEM901 3.3 17.1 1.0
CHA B:HEM901 3.4 21.2 1.0
CB B:CYS66 3.4 12.5 1.0
CHC B:HEM901 3.5 11.1 1.0
CHB B:HEM901 3.5 17.6 1.0
C14 B:12S904 3.7 23.4 1.0
C15 B:12S904 3.9 20.1 1.0
C17 B:12S904 4.0 21.6 1.0
C13 B:12S904 4.1 20.8 1.0
C2D B:HEM901 4.1 17.0 1.0
CA B:CYS66 4.2 13.8 1.0
C3D B:HEM901 4.2 17.5 1.0
C2A B:HEM901 4.2 20.6 1.0
C3A B:HEM901 4.2 19.6 1.0
C3C B:HEM901 4.3 13.1 1.0
C2C B:HEM901 4.3 15.2 1.0
C2B B:HEM901 4.3 16.9 1.0
C3B B:HEM901 4.3 18.2 1.0
C16 B:12S904 4.3 18.6 1.0
C12 B:12S904 4.6 23.8 1.0
NE1 B:TRP60 4.6 17.1 1.0
N11 B:12S904 4.6 19.7 1.0
C B:CYS66 5.0 14.7 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 01:07:48 2024

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