Atomistry » Iron » PDB 3jbt-3k9y » 3jwt
Atomistry »
  Iron »
    PDB 3jbt-3k9y »
      3jwt »

Iron in PDB 3jwt: Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine, PDB code: 3jwt 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) 92.85 / 2.01
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.850, 112.230, 164.240, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 22.5

Other elements in 3jwt:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine 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 Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine (pdb code 3jwt). 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 Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine, PDB code: 3jwt:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3jwt

Go back to Iron Binding Sites List in 3jwt
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:25.1
occ:1.00
 FE A:HEM750 0.0 25.1 1.0
NC A:HEM750 2.0 23.7 1.0
ND A:HEM750 2.1 23.4 1.0
NA A:HEM750 2.1 26.0 1.0
NB A:HEM750 2.1 25.8 1.0
SG A:CYS415 2.5 24.0 1.0
C4C A:HEM750 3.0 23.3 1.0
C1C A:HEM750 3.1 24.6 1.0
C1D A:HEM750 3.1 24.7 1.0
C4A A:HEM750 3.1 25.4 1.0
C4D A:HEM750 3.1 25.4 1.0
C1B A:HEM750 3.1 25.5 1.0
C1A A:HEM750 3.1 26.6 1.0
C4B A:HEM750 3.2 24.5 1.0
CB A:CYS415 3.2 22.3 1.0
CHD A:HEM750 3.4 23.9 1.0
CHB A:HEM750 3.5 23.5 1.0
CHC A:HEM750 3.5 24.2 1.0
CHA A:HEM750 3.5 26.6 1.0
C12 A:JI5800 4.1 34.7 1.0
CA A:CYS415 4.1 21.5 1.0
C11 A:JI5800 4.2 34.5 1.0
C13 A:JI5800 4.2 37.9 1.0
C3C A:HEM750 4.2 25.9 1.0
C2C A:HEM750 4.3 25.0 1.0
C2D A:HEM750 4.3 24.0 1.0
C2A A:HEM750 4.3 27.8 1.0
C3A A:HEM750 4.3 27.2 1.0
C3D A:HEM750 4.3 24.4 1.0
C2B A:HEM750 4.3 26.8 1.0
C3B A:HEM750 4.4 25.3 1.0
NE1 A:TRP409 4.4 21.6 1.0
C16 A:JI5800 4.5 34.2 1.0
C14 A:JI5800 4.5 35.1 1.0
C15 A:JI5800 4.6 34.3 1.0
F13 A:JI5800 4.8 37.2 1.0
C4 A:JI5800 4.8 34.0 1.0
C A:CYS415 4.9 21.8 1.0
N A:GLY417 4.9 22.8 1.0
CD1 A:TRP409 5.0 23.6 1.0
N A:VAL416 5.0 21.6 1.0

Iron binding site 2 out of 2 in 3jwt

Go back to Iron Binding Sites List in 3jwt
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:22.6
occ:1.00
 FE B:HEM750 0.0 22.6 1.0
NA B:HEM750 2.1 25.3 1.0
NB B:HEM750 2.1 24.3 1.0
NC B:HEM750 2.1 22.2 1.0
ND B:HEM750 2.1 24.1 1.0
SG B:CYS415 2.4 21.4 1.0
C1A B:HEM750 3.0 24.6 1.0
C4B B:HEM750 3.1 25.6 1.0
C1C B:HEM750 3.1 23.1 1.0
C4A B:HEM750 3.1 22.7 1.0
C4D B:HEM750 3.1 21.8 1.0
C1B B:HEM750 3.1 24.1 1.0
C1D B:HEM750 3.1 24.7 1.0
C4C B:HEM750 3.1 23.3 1.0
CB B:CYS415 3.3 21.9 1.0
CHC B:HEM750 3.4 23.8 1.0
CHA B:HEM750 3.4 22.2 1.0
CHB B:HEM750 3.5 25.6 1.0
CHD B:HEM750 3.5 23.5 1.0
C12 B:JI5800 4.1 33.0 1.0
CA B:CYS415 4.1 21.6 1.0
C11 B:JI5800 4.2 35.0 1.0
C2A B:HEM750 4.2 25.9 1.0
C13 B:JI5800 4.3 34.1 1.0
C3A B:HEM750 4.3 23.9 1.0
C3B B:HEM750 4.3 26.0 1.0
C2C B:HEM750 4.3 25.7 1.0
C2B B:HEM750 4.4 23.9 1.0
C3C B:HEM750 4.4 24.0 1.0
C3D B:HEM750 4.4 25.2 1.0
NE1 B:TRP409 4.4 22.5 1.0
C2D B:HEM750 4.4 26.7 1.0
C16 B:JI5800 4.5 32.9 1.0
C14 B:JI5800 4.5 31.8 1.0
C15 B:JI5800 4.6 33.7 1.0
N B:GLY417 4.7 21.8 1.0
C4 B:JI5800 4.8 34.6 1.0
F13 B:JI5800 4.8 35.7 1.0
C B:CYS415 4.8 20.9 1.0
N B:VAL416 5.0 21.1 1.0
CD1 B:TRP409 5.0 23.3 1.0

Reference:

S.L.Delker, H.Ji, H.Li, J.Jamal, J.Fang, F.Xue, R.B.Silverman, T.L.Poulos. Unexpected Binding Modes of Nitric Oxide Synthase Inhibitors Effective in the Prevention of A Cerebral Palsy Phenotype in An Animal Model. J.Am.Chem.Soc. V. 132 5437 2010.
ISSN: ISSN 0002-7863
PubMed: 20337441
DOI: 10.1021/JA910228A
Page generated: Sun Aug 4 13:37:59 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy