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

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

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

Resolution Low / High (Å) 38.60 / 2.02
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.763, 110.996, 164.632, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 22.8

Other elements in 3nlp:

The structure of Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

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

Iron binding site 1 out of 2 in 3nlp

Go back to Iron Binding Sites List in 3nlp
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'S,4'S)-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 Mutant Heme Domain in Complex with 6-{{(3'S,4'S)-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:36.4
occ:1.00
FE A:HEM750 0.0 36.4 1.0
NB A:HEM750 2.1 37.9 1.0
NC A:HEM750 2.1 35.8 1.0
NA A:HEM750 2.1 39.8 1.0
ND A:HEM750 2.1 36.6 1.0
SG A:CYS415 2.4 37.3 1.0
C1B A:HEM750 3.0 40.6 1.0
C4C A:HEM750 3.1 36.2 1.0
C4A A:HEM750 3.1 39.7 1.0
C1D A:HEM750 3.1 37.4 1.0
C4B A:HEM750 3.1 40.9 1.0
C1C A:HEM750 3.1 36.8 1.0
C4D A:HEM750 3.1 39.4 1.0
C1A A:HEM750 3.2 38.0 1.0
CHB A:HEM750 3.3 38.5 1.0
CHD A:HEM750 3.4 36.6 1.0
CB A:CYS415 3.5 35.4 1.0
CHC A:HEM750 3.5 39.7 1.0
CHA A:HEM750 3.5 38.5 1.0
C4A A:JSS800 4.1 42.4 1.0
C3A A:JSS800 4.2 42.2 1.0
CA A:CYS415 4.2 35.0 1.0
C2B A:HEM750 4.3 40.8 1.0
C3C A:HEM750 4.3 38.1 1.0
C5A A:JSS800 4.3 39.6 1.0
C3A A:HEM750 4.3 39.3 1.0
C3B A:HEM750 4.3 41.3 1.0
C2C A:HEM750 4.3 37.6 1.0
C2A A:HEM750 4.3 40.6 1.0
C2D A:HEM750 4.3 38.2 1.0
C3D A:HEM750 4.4 39.5 1.0
NE1 A:TRP409 4.4 38.2 1.0
C2A A:JSS800 4.5 44.7 1.0
C8A A:JSS800 4.5 42.6 1.0
C6A A:JSS800 4.6 41.0 1.0
N1A A:JSS800 4.7 43.2 1.0
N A:GLY417 4.9 36.8 1.0
C A:CYS415 4.9 35.6 1.0

Iron binding site 2 out of 2 in 3nlp

Go back to Iron Binding Sites List in 3nlp
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'S,4'S)-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 Mutant Heme Domain in Complex with 6-{{(3'S,4'S)-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:36.1
occ:1.00
FE B:HEM750 0.0 36.1 1.0
NB B:HEM750 2.0 36.2 1.0
ND B:HEM750 2.1 36.4 1.0
NA B:HEM750 2.1 40.6 1.0
NC B:HEM750 2.1 38.7 1.0
SG B:CYS415 2.4 34.4 1.0
C1A B:HEM750 3.1 38.5 1.0
C1D B:HEM750 3.1 37.2 1.0
C4B B:HEM750 3.1 40.0 1.0
C1B B:HEM750 3.1 41.8 1.0
C4C B:HEM750 3.1 37.1 1.0
C4A B:HEM750 3.1 37.5 1.0
C4D B:HEM750 3.1 39.8 1.0
C1C B:HEM750 3.1 38.0 1.0
CHD B:HEM750 3.4 37.2 1.0
CB B:CYS415 3.4 32.9 1.0
CHB B:HEM750 3.4 40.2 1.0
CHA B:HEM750 3.4 37.4 1.0
CHC B:HEM750 3.4 39.6 1.0
C4A B:JSS800 4.0 42.8 1.0
C3A B:JSS800 4.1 44.0 1.0
C5A B:JSS800 4.2 41.3 1.0
CA B:CYS415 4.2 33.1 1.0
C2A B:HEM750 4.3 40.5 1.0
C3A B:HEM750 4.3 37.2 1.0
C3C B:HEM750 4.3 35.4 1.0
C2B B:HEM750 4.3 40.9 1.0
C3B B:HEM750 4.3 41.7 1.0
C2D B:HEM750 4.3 38.3 1.0
C2C B:HEM750 4.3 36.1 1.0
C3D B:HEM750 4.3 39.4 1.0
C8A B:JSS800 4.4 44.8 1.0
C2A B:JSS800 4.5 43.1 1.0
NE1 B:TRP409 4.5 32.1 1.0
C6A B:JSS800 4.5 40.0 1.0
N1A B:JSS800 4.6 39.2 1.0
N B:GLY417 4.8 36.6 1.0
C B:CYS415 4.9 33.1 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 Dec 13 15:14:23 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy