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Iron in PDB 3nlj: Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Triple Mutant Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy] Pyrrolidin-4'-Yl}Methyl}-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Triple Mutant Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy] Pyrrolidin-4'-Yl}Methyl}-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Triple Mutant Heme Domain Complexed with 6-{{(3'R,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 Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Triple Mutant Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy] Pyrrolidin-4'-Yl}Methyl}-4- Methylpyridin-2-Amine, PDB code: 3nlj was solved by S.L.Delker, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.97 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.802, 111.098, 163.871, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 26.8

Other elements in 3nlj:

The structure of Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Triple Mutant Heme Domain Complexed with 6-{{(3'R,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

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Triple Mutant Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy] Pyrrolidin-4'-Yl}Methyl}-4- Methylpyridin-2-Amine (pdb code 3nlj). 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 Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Triple Mutant Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy] Pyrrolidin-4'-Yl}Methyl}-4- Methylpyridin-2-Amine, PDB code: 3nlj:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3nlj

Go back to Iron Binding Sites List in 3nlj
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Triple Mutant Heme Domain Complexed with 6-{{(3'R,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 Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Triple Mutant Heme Domain Complexed with 6-{{(3'R,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:Fe750

b:37.2
occ:1.00
 FE A:HEM750 0.0 37.2 1.0
NC A:HEM750 2.0 31.9 1.0
ND A:HEM750 2.0 36.1 1.0
NA A:HEM750 2.1 38.5 1.0
NB A:HEM750 2.1 38.9 1.0
SG A:CYS415 2.3 34.1 1.0
C4C A:HEM750 2.9 32.0 1.0
C1D A:HEM750 3.0 35.0 1.0
C1B A:HEM750 3.1 38.9 1.0
C4D A:HEM750 3.1 38.9 1.0
C1C A:HEM750 3.1 33.2 1.0
C4A A:HEM750 3.1 37.0 1.0
C1A A:HEM750 3.2 37.6 1.0
C4B A:HEM750 3.2 36.0 1.0
CHD A:HEM750 3.2 34.1 1.0
CB A:CYS415 3.3 32.9 1.0
CHB A:HEM750 3.4 36.9 1.0
CHA A:HEM750 3.5 38.5 1.0
CHC A:HEM750 3.5 35.4 1.0
CA A:CYS415 4.1 32.4 1.0
C12 A:JRR800 4.2 53.5 1.0
C11 A:JRR800 4.2 55.0 1.0
C3C A:HEM750 4.2 30.2 1.0
C2D A:HEM750 4.2 36.5 1.0
C2C A:HEM750 4.3 30.0 1.0
C13 A:JRR800 4.3 51.9 1.0
C2B A:HEM750 4.3 40.0 1.0
C3D A:HEM750 4.3 36.6 1.0
C16 A:JRR800 4.3 55.7 1.0
C3B A:HEM750 4.3 38.0 1.0
C2A A:HEM750 4.4 38.2 1.0
C3A A:HEM750 4.4 37.8 1.0
C14 A:JRR800 4.4 53.4 1.0
C15 A:JRR800 4.4 55.2 1.0
NE1 A:TRP409 4.4 29.4 1.0
C4 A:JRR800 4.8 56.4 1.0
F13 A:JRR800 4.9 52.7 1.0
C A:CYS415 4.9 33.0 1.0
N A:GLY417 4.9 32.4 1.0

Iron binding site 2 out of 2 in 3nlj

Go back to Iron Binding Sites List in 3nlj
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Triple Mutant Heme Domain Complexed with 6-{{(3'R,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 Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Triple Mutant Heme Domain Complexed with 6-{{(3'R,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:Fe750

b:32.8
occ:1.00
 FE B:HEM750 0.0 32.8 1.0
NB B:HEM750 2.0 30.2 1.0
NA B:HEM750 2.0 32.0 1.0
NC B:HEM750 2.0 26.3 1.0
ND B:HEM750 2.1 28.1 1.0
SG B:CYS415 2.5 32.9 1.0
C1A B:HEM750 3.0 34.0 1.0
C4A B:HEM750 3.0 34.3 1.0
C4B B:HEM750 3.0 34.1 1.0
C1B B:HEM750 3.0 33.9 1.0
C1D B:HEM750 3.1 27.6 1.0
C4D B:HEM750 3.1 30.9 1.0
C1C B:HEM750 3.1 29.6 1.0
C4C B:HEM750 3.1 29.6 1.0
CHB B:HEM750 3.4 33.2 1.0
CHA B:HEM750 3.4 31.5 1.0
CHD B:HEM750 3.4 27.5 1.0
CHC B:HEM750 3.5 31.5 1.0
CB B:CYS415 3.5 29.8 1.0
C12 B:JRR800 4.1 50.8 1.0
C11 B:JRR800 4.1 52.3 1.0
C2A B:HEM750 4.2 35.3 1.0
C3A B:HEM750 4.2 34.3 1.0
C13 B:JRR800 4.2 50.3 1.0
CA B:CYS415 4.2 29.8 1.0
C3B B:HEM750 4.3 32.4 1.0
C2B B:HEM750 4.3 35.0 1.0
C2C B:HEM750 4.3 26.9 1.0
C3C B:HEM750 4.3 26.0 1.0
C2D B:HEM750 4.3 28.7 1.0
C3D B:HEM750 4.3 29.2 1.0
C16 B:JRR800 4.3 51.3 1.0
C14 B:JRR800 4.4 49.1 1.0
C15 B:JRR800 4.5 49.2 1.0
NE1 B:TRP409 4.5 27.9 1.0
C4 B:JRR800 4.7 53.1 1.0
F13 B:JRR800 4.8 54.8 1.0
N B:GLY417 4.9 31.7 1.0
C B:CYS415 5.0 31.3 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 16:30:38 2024

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