Atomistry » Iron » PDB 4uh1-4ur1 » 4upp
Atomistry »
  Iron »
    PDB 4uh1-4ur1 »
      4upp »

Iron in PDB 4upp: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide, PDB code: 4upp 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) 92.19 / 1.91
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.056, 110.953, 165.110, 90.00, 90.00, 90.00
R / Rfree (%) 18.679 / 21.844

Other elements in 4upp:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide (pdb code 4upp). 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 Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide, PDB code: 4upp:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4upp

Go back to Iron Binding Sites List in 4upp
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide


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 Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:26.9
occ:1.00
 FE A:HEM750 0.0 26.9 1.0
NC A:HEM750 2.0 26.9 1.0
NA A:HEM750 2.0 28.2 1.0
ND A:HEM750 2.1 27.9 1.0
NB A:HEM750 2.1 28.8 1.0
SG A:CYS415 2.4 27.2 1.0
C4C A:HEM750 3.1 27.6 1.0
C1D A:HEM750 3.1 27.4 1.0
C4A A:HEM750 3.1 27.6 1.0
C1C A:HEM750 3.1 27.2 1.0
C4B A:HEM750 3.1 29.0 1.0
C1A A:HEM750 3.1 27.0 1.0
C4D A:HEM750 3.2 27.3 1.0
C1B A:HEM750 3.2 28.4 1.0
CB A:CYS415 3.3 26.3 1.0
CHD A:HEM750 3.4 26.4 1.0
CHB A:HEM750 3.5 27.8 1.0
CHC A:HEM750 3.5 28.9 1.0
CHA A:HEM750 3.6 27.4 1.0
S01 A:PQW800 4.1 29.1 1.0
CA A:CYS415 4.2 24.9 1.0
NE1 A:TRP409 4.3 26.4 1.0
C3C A:HEM750 4.3 27.3 1.0
C16 A:PQW800 4.4 21.1 1.0
C2A A:HEM750 4.4 28.7 1.0
C3A A:HEM750 4.4 27.1 1.0
C2C A:HEM750 4.4 28.1 1.0
C2D A:HEM750 4.4 28.7 1.0
C3D A:HEM750 4.4 29.5 1.0
C3B A:HEM750 4.5 29.8 1.0
C2B A:HEM750 4.5 29.4 1.0
N A:GLY417 4.7 26.7 1.0
C02 A:PQW800 4.8 25.1 1.0
C A:CYS415 4.9 25.1 1.0
C05 A:PQW800 4.9 21.9 1.0
CD1 A:TRP409 4.9 25.9 1.0
C15 A:PQW800 4.9 23.5 1.0
N A:VAL416 5.0 24.0 1.0

Iron binding site 2 out of 2 in 4upp

Go back to Iron Binding Sites List in 4upp
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide


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 Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:24.6
occ:1.00
 FE B:HEM750 0.0 24.6 1.0
NC B:HEM750 2.0 25.1 1.0
NA B:HEM750 2.0 26.0 1.0
ND B:HEM750 2.1 25.3 1.0
NB B:HEM750 2.1 25.2 1.0
SG B:CYS415 2.3 21.9 1.0
C4C B:HEM750 3.1 24.7 1.0
C1C B:HEM750 3.1 24.9 1.0
C4B B:HEM750 3.1 26.5 1.0
C1A B:HEM750 3.1 24.6 1.0
C4A B:HEM750 3.1 24.4 1.0
C1D B:HEM750 3.1 25.8 1.0
C4D B:HEM750 3.1 24.9 1.0
C1B B:HEM750 3.2 25.7 1.0
CB B:CYS415 3.3 21.2 1.0
CHC B:HEM750 3.5 25.9 1.0
CHD B:HEM750 3.5 24.3 1.0
CHA B:HEM750 3.5 23.8 1.0
CHB B:HEM750 3.5 24.9 1.0
S01 B:PQW800 4.0 31.1 1.0
CA B:CYS415 4.1 22.0 1.0
NE1 B:TRP409 4.3 24.8 1.0
C3C B:HEM750 4.4 25.4 1.0
C2A B:HEM750 4.4 25.6 1.0
C3A B:HEM750 4.4 25.2 1.0
C2C B:HEM750 4.4 25.1 1.0
C16 B:PQW800 4.4 25.2 1.0
C3B B:HEM750 4.4 28.2 1.0
C3D B:HEM750 4.5 26.1 1.0
C2D B:HEM750 4.5 25.0 1.0
C2B B:HEM750 4.5 27.1 1.0
N B:GLY417 4.7 27.0 1.0
C02 B:PQW800 4.8 26.6 1.0
C05 B:PQW800 4.8 25.8 1.0
C B:CYS415 4.8 23.9 1.0
CD1 B:TRP409 4.9 23.2 1.0
C15 B:PQW800 4.9 25.4 1.0
N B:VAL416 5.0 23.6 1.0

Reference:

Q.Jing, H.Li, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Combination of Chiral Linkers with Thiophenecarboximidamide Heads to Improve the Selectivity of Inhibitors of Neuronal Nitric Oxide Synthase. Bioorg.Med.Chem.Lett. V. 24 4504 2014.
ISSN: ISSN 0960-894X
PubMed: 25149509
DOI: 10.1016/J.BMCL.2014.07.079
Page generated: Mon Aug 5 13:32:59 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy