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

Iron in PDB 3nlg: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nlg was solved by H.Ji, S.L.Delker, H.Li, P.Martasek, L.Roman, 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) 44.18 / 2.38
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.919, 106.894, 157.047, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 23.1

Other elements in 3nlg:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 2 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 6-{{(3'S,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine (pdb code 3nlg). 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 6-{{(3'S,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nlg:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3nlg

Go back to Iron Binding Sites List in 3nlg
Iron binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:22.6
occ:1.00
 FE A:HEM500 0.0 22.6 1.0
NB A:HEM500 2.0 21.8 1.0
NA A:HEM500 2.1 23.4 1.0
ND A:HEM500 2.1 22.6 1.0
NC A:HEM500 2.1 23.0 1.0
SG A:CYS186 2.4 18.9 1.0
C1B A:HEM500 3.0 22.8 1.0
C1D A:HEM500 3.1 22.9 1.0
C4C A:HEM500 3.1 23.5 1.0
C4A A:HEM500 3.1 23.1 1.0
C1A A:HEM500 3.1 23.8 1.0
C4B A:HEM500 3.1 23.5 1.0
C4D A:HEM500 3.1 23.3 1.0
C1C A:HEM500 3.2 21.3 1.0
CB A:CYS186 3.3 19.3 1.0
CHD A:HEM500 3.4 21.4 1.0
CHB A:HEM500 3.4 23.2 1.0
CHA A:HEM500 3.5 23.0 1.0
CHC A:HEM500 3.5 21.9 1.0
C5A A:JSR800 3.9 25.8 1.0
CA A:CYS186 4.1 19.4 1.0
C4A A:JSR800 4.2 26.3 1.0
C2B A:HEM500 4.2 23.4 1.0
C3B A:HEM500 4.3 24.6 1.0
C2A A:HEM500 4.3 24.6 1.0
C3A A:HEM500 4.3 25.0 1.0
C2D A:HEM500 4.3 21.5 1.0
C8A A:JSR800 4.3 22.2 1.0
C3C A:HEM500 4.3 22.9 1.0
C3D A:HEM500 4.3 23.7 1.0
NE1 A:TRP180 4.4 18.6 1.0
C2C A:HEM500 4.4 21.1 1.0
C6A A:JSR800 4.5 26.7 1.0
N A:GLY188 4.8 21.2 1.0
C A:CYS186 4.9 19.4 1.0
C3A A:JSR800 4.9 25.9 1.0
N6A A:JSR800 4.9 27.8 1.0
CD1 A:TRP180 5.0 20.9 1.0

Iron binding site 2 out of 2 in 3nlg

Go back to Iron Binding Sites List in 3nlg
Iron binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:23.9
occ:1.00
 FE B:HEM500 0.0 23.9 1.0
NC B:HEM500 2.0 22.5 1.0
NB B:HEM500 2.1 22.2 1.0
ND B:HEM500 2.1 23.9 1.0
NA B:HEM500 2.1 23.2 1.0
SG B:CYS186 2.5 22.6 1.0
C4C B:HEM500 3.1 23.9 1.0
C1C B:HEM500 3.1 23.7 1.0
C4B B:HEM500 3.1 23.3 1.0
C1B B:HEM500 3.1 22.2 1.0
C4D B:HEM500 3.1 25.6 1.0
C1A B:HEM500 3.1 22.9 1.0
C1D B:HEM500 3.1 26.7 1.0
C4A B:HEM500 3.1 22.8 1.0
CB B:CYS186 3.4 21.6 1.0
CHC B:HEM500 3.4 24.6 1.0
CHD B:HEM500 3.4 25.1 1.0
CHA B:HEM500 3.5 24.2 1.0
CHB B:HEM500 3.5 23.4 1.0
C5A B:JSR800 3.9 29.4 1.0
C4A B:JSR800 4.1 30.0 1.0
CA B:CYS186 4.1 21.4 1.0
C8A B:JSR800 4.2 29.4 1.0
NE1 B:TRP180 4.3 20.9 1.0
C2C B:HEM500 4.3 23.5 1.0
C3C B:HEM500 4.3 24.9 1.0
C3B B:HEM500 4.3 22.8 1.0
C2B B:HEM500 4.3 22.5 1.0
C3D B:HEM500 4.3 26.1 1.0
C2A B:HEM500 4.3 24.6 1.0
C3A B:HEM500 4.4 24.1 1.0
C2D B:HEM500 4.4 26.3 1.0
C6A B:JSR800 4.5 29.4 1.0
N B:GLY188 4.8 22.5 1.0
C3A B:JSR800 4.8 32.4 1.0
C B:CYS186 4.9 21.9 1.0
N B:VAL187 4.9 21.7 1.0
CD1 B:TRP180 4.9 20.5 1.0

Reference:

H.Ji, S.L.Delker, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Exploration of the Active Site of Neuronal Nitric Oxide Synthase By the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives. J.Med.Chem. V. 53 7804 2010.
ISSN: ISSN 0022-2623
PubMed: 20958055
DOI: 10.1021/JM100947X
Page generated: Sun Aug 4 16:29:08 2024

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy