Atomistry » Iron » PDB 3na1-3nmj » 3nlu
Atomistry »
  Iron »
    PDB 3na1-3nmj »
      3nlu »

Iron in PDB 3nlu: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride

Enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride

All present enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride:
1.14.13.39;

Protein crystallography data

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3nlu was solved by F.Xue, H.Li, J.Fang, S.L.Delker, T.L.Poulos, R.B.Silverman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.39 / 2.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.976, 107.015, 156.845, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 25.4

Other elements in 3nlu:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride also contains other interesting chemical elements:

Fluorine (F) 6 atoms
Arsenic (As) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride (pdb code 3nlu). 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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3nlu:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3nlu

Go back to Iron Binding Sites List in 3nlu
Iron binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:22.3
occ:1.00
 FE A:HEM500 0.0 22.3 1.0
ND A:HEM500 2.0 20.8 1.0
NC A:HEM500 2.0 21.1 1.0
NB A:HEM500 2.0 20.6 1.0
NA A:HEM500 2.1 21.4 1.0
SG A:CYS186 2.3 20.9 1.0
C4D A:HEM500 3.0 22.7 1.0
C1C A:HEM500 3.0 20.0 1.0
C4B A:HEM500 3.0 22.3 1.0
C1D A:HEM500 3.0 21.2 1.0
C4C A:HEM500 3.0 20.3 1.0
C1A A:HEM500 3.1 22.3 1.0
C1B A:HEM500 3.1 20.8 1.0
C4A A:HEM500 3.1 20.2 1.0
CB A:CYS186 3.3 19.7 1.0
CHA A:HEM500 3.3 22.9 1.0
CHC A:HEM500 3.4 21.2 1.0
CHD A:HEM500 3.4 19.8 1.0
CHB A:HEM500 3.5 21.5 1.0
C14 A:3XB800 3.9 47.3 1.0
C13 A:3XB800 4.1 46.3 1.0
CA A:CYS186 4.1 19.6 1.0
C3D A:HEM500 4.2 22.3 1.0
C2C A:HEM500 4.2 19.4 1.0
C3C A:HEM500 4.2 20.1 1.0
C2D A:HEM500 4.3 21.2 1.0
F13 A:3XB800 4.3 44.1 1.0
C3B A:HEM500 4.3 22.6 1.0
C2A A:HEM500 4.3 22.4 1.0
C2B A:HEM500 4.3 21.9 1.0
C15 A:3XB800 4.3 48.4 1.0
C3A A:HEM500 4.3 21.4 1.0
NE1 A:TRP180 4.5 20.6 1.0
C12 A:3XB800 4.6 47.7 1.0
C16 A:3XB800 4.9 49.2 1.0
C A:CYS186 4.9 19.7 1.0
N A:GLY188 5.0 19.6 1.0

Iron binding site 2 out of 2 in 3nlu

Go back to Iron Binding Sites List in 3nlu
Iron binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:20.4
occ:1.00
 FE B:HEM500 0.0 20.4 1.0
NB B:HEM500 2.0 16.9 1.0
NC B:HEM500 2.0 19.3 1.0
NA B:HEM500 2.0 19.8 1.0
ND B:HEM500 2.1 21.6 1.0
SG B:CYS186 2.4 21.6 1.0
C1C B:HEM500 2.9 19.6 1.0
C4B B:HEM500 3.0 16.9 1.0
C1A B:HEM500 3.0 22.0 1.0
C1B B:HEM500 3.0 18.4 1.0
C4C B:HEM500 3.0 21.1 1.0
C4A B:HEM500 3.0 19.7 1.0
C4D B:HEM500 3.1 22.2 1.0
C1D B:HEM500 3.1 23.4 1.0
CHC B:HEM500 3.3 19.4 1.0
CHB B:HEM500 3.4 19.2 1.0
CHA B:HEM500 3.4 21.4 1.0
CHD B:HEM500 3.5 23.0 1.0
CB B:CYS186 3.6 20.5 1.0
C14 B:3XB800 4.0 43.9 1.0
C13 B:3XB800 4.1 44.4 1.0
C2C B:HEM500 4.2 20.0 1.0
C3C B:HEM500 4.2 21.7 1.0
CA B:CYS186 4.2 20.1 1.0
C3B B:HEM500 4.2 17.6 1.0
C2A B:HEM500 4.2 21.8 1.0
C2B B:HEM500 4.2 18.2 1.0
C3A B:HEM500 4.3 20.6 1.0
F13 B:3XB800 4.3 45.0 1.0
NE1 B:TRP180 4.3 19.9 1.0
C3D B:HEM500 4.4 24.0 1.0
C2D B:HEM500 4.4 23.4 1.0
C15 B:3XB800 4.5 44.8 1.0
C12 B:3XB800 4.5 46.6 1.0
N B:GLY188 4.9 20.1 1.0
CD1 B:TRP180 4.9 21.3 1.0
C11 B:3XB800 4.9 49.3 1.0
C16 B:3XB800 4.9 47.3 1.0
C B:CYS186 5.0 20.1 1.0

Reference:

F.Xue, H.Li, S.L.Delker, J.Fang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Potent, Highly Selective, and Orally Bioavailable Gem-Difluorinated Monocationic Inhibitors of Neuronal Nitric Oxide Synthase. J.Am.Chem.Soc. V. 132 14229 2010.
ISSN: ISSN 0002-7863
PubMed: 20843082
DOI: 10.1021/JA106175Q
Page generated: Sun Aug 4 16:32:14 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy