Atomistry » Iron » PDB 3jbt-3k9y » 3jt6
Atomistry »
  Iron »
    PDB 3jbt-3k9y »
      3jt6 »

Iron in PDB 3jt6: Structure of Neuronal Nitric Oxide Synthase Heme Domain Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L-Ornithine

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L-Ornithine

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L-Ornithine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L-Ornithine, PDB code: 3jt6 was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.86 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.840, 110.770, 164.580, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 24.4

Other elements in 3jt6:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L-Ornithine also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Neuronal Nitric Oxide Synthase Heme Domain Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L-Ornithine (pdb code 3jt6). 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 Heme Domain Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L-Ornithine, PDB code: 3jt6:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3jt6

Go back to Iron Binding Sites List in 3jt6
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L-Ornithine


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 Heme Domain Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L-Ornithine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:26.3
occ:1.00
FE A:HEM750 0.0 26.3 1.0
ND A:HEM750 2.0 24.5 1.0
NB A:HEM750 2.1 26.2 1.0
NA A:HEM750 2.1 28.6 1.0
NC A:HEM750 2.1 25.2 1.0
SG A:CYS415 2.3 26.9 1.0
C4D A:HEM750 3.0 27.3 1.0
C1D A:HEM750 3.0 27.4 1.0
C1B A:HEM750 3.1 27.7 1.0
C4A A:HEM750 3.1 28.7 1.0
C4C A:HEM750 3.1 25.4 1.0
C4B A:HEM750 3.1 27.8 1.0
C1A A:HEM750 3.1 28.0 1.0
C1C A:HEM750 3.1 25.6 1.0
C4 A:JM6800 3.2 64.6 1.0
CB A:CYS415 3.3 24.1 1.0
CHD A:HEM750 3.4 26.9 1.0
CHB A:HEM750 3.4 28.6 1.0
CHA A:HEM750 3.4 28.1 1.0
CHC A:HEM750 3.5 26.2 1.0
CA A:CYS415 4.1 24.2 1.0
C3 A:JM6800 4.2 58.5 1.0
C3D A:HEM750 4.3 28.2 1.0
C2D A:HEM750 4.3 27.4 1.0
C2B A:HEM750 4.3 28.5 1.0
C3B A:HEM750 4.3 28.9 1.0
C2A A:HEM750 4.3 30.3 1.0
C3C A:HEM750 4.3 28.5 1.0
C3A A:HEM750 4.3 29.2 1.0
C2C A:HEM750 4.4 28.7 1.0
NE1 A:TRP409 4.4 27.1 1.0
S5 A:JM6800 4.6 74.2 1.0
NE A:JM6800 4.7 47.0 1.0
C A:CYS415 4.8 24.5 1.0
N A:GLY417 4.8 25.6 1.0
N A:VAL416 4.9 24.1 1.0
C2 A:JM6800 4.9 53.6 1.0
C1 A:JM6800 5.0 47.2 1.0

Iron binding site 2 out of 2 in 3jt6

Go back to Iron Binding Sites List in 3jt6
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L-Ornithine


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 Heme Domain Complexed with N~5~-[4-(Methylsulfanyl)Butanimidoyl]-L-Ornithine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:26.8
occ:1.00
FE B:HEM750 0.0 26.8 1.0
NC B:HEM750 2.0 24.4 1.0
NB B:HEM750 2.0 25.6 1.0
ND B:HEM750 2.1 23.6 1.0
NA B:HEM750 2.1 25.9 1.0
SG B:CYS415 2.3 25.8 1.0
C4C B:HEM750 3.0 23.8 1.0
C1B B:HEM750 3.1 26.9 1.0
C4B B:HEM750 3.1 28.3 1.0
C1D B:HEM750 3.1 24.7 1.0
C1C B:HEM750 3.1 23.2 1.0
C1A B:HEM750 3.1 24.5 1.0
C4A B:HEM750 3.1 26.2 1.0
C4D B:HEM750 3.1 25.5 1.0
C4 B:JM6800 3.2 58.9 1.0
CB B:CYS415 3.3 23.4 1.0
CHD B:HEM750 3.4 24.9 1.0
CHC B:HEM750 3.4 26.0 1.0
CHB B:HEM750 3.4 26.6 1.0
CHA B:HEM750 3.5 25.2 1.0
CA B:CYS415 4.1 23.8 1.0
C3 B:JM6800 4.1 50.9 1.0
C3C B:HEM750 4.2 22.5 1.0
C2C B:HEM750 4.3 24.2 1.0
C3B B:HEM750 4.3 28.4 1.0
C2B B:HEM750 4.3 28.2 1.0
C2A B:HEM750 4.3 26.9 1.0
C2D B:HEM750 4.3 22.8 1.0
NE1 B:TRP409 4.4 25.2 1.0
C3A B:HEM750 4.4 25.8 1.0
C3D B:HEM750 4.4 26.7 1.0
S5 B:JM6800 4.5 69.8 1.0
NE B:JM6800 4.7 40.9 1.0
N B:GLY417 4.7 26.4 1.0
C1 B:JM6800 4.8 42.5 1.0
C B:CYS415 4.8 23.9 1.0
N B:VAL416 4.9 24.6 1.0
C2 B:JM6800 5.0 46.4 1.0

Reference:

J.D.Martell, H.Li, T.Doukov, P.Martasek, L.J.Roman, M.Soltis, T.L.Poulos, R.B.Silverman. Heme-Coordinating Inhibitors of Neuronal Nitric Oxide Synthase. Iron-Thioether Coordination Is Stabilized By Hydrophobic Contacts Without Increased Inhibitor Potency. J.Am.Chem.Soc. V. 132 798 2010.
ISSN: ISSN 0002-7863
PubMed: 20014790
DOI: 10.1021/JA908544F
Page generated: Sun Aug 4 13:35:10 2024

Last articles

F in 6KGQ
F in 6KC6
F in 6KGP
F in 6KGO
F in 6KGM
F in 6KGN
F in 6KGL
F in 6KD9
F in 6KGK
F in 6KEG
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy