Atomistry » Iron » PDB 4tof-4ud2 » 4uch
Atomistry »
  Iron »
    PDB 4tof-4ud2 »
      4uch »

Iron in PDB 4uch: Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(((2-((2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl)Amino)Methyl)Benzonitrile

Protein crystallography data

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(((2-((2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl)Amino)Methyl)Benzonitrile, PDB code: 4uch 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) 50.025 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.000, 122.380, 164.440, 90.00, 90.00, 90.00
R / Rfree (%) 19.42 / 25.1

Other elements in 4uch:

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(((2-((2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl)Amino)Methyl)Benzonitrile also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(((2-((2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl)Amino)Methyl)Benzonitrile (pdb code 4uch). 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 Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(((2-((2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl)Amino)Methyl)Benzonitrile, PDB code: 4uch:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4uch

Go back to Iron Binding Sites List in 4uch
Iron binding site 1 out of 2 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(((2-((2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl)Amino)Methyl)Benzonitrile


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(((2-((2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl)Amino)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:32.5
occ:1.00
FE A:HEM750 0.0 32.5 1.0
NB A:HEM750 2.0 26.1 1.0
NC A:HEM750 2.0 27.7 1.0
ND A:HEM750 2.0 28.4 1.0
NA A:HEM750 2.1 32.3 1.0
SG A:CYS420 2.3 31.1 1.0
N01 A:OLW800 2.4 41.8 1.0
C1B A:HEM750 3.0 39.0 1.0
C4B A:HEM750 3.0 29.6 1.0
C1D A:HEM750 3.0 34.1 1.0
C1C A:HEM750 3.0 28.7 1.0
C4C A:HEM750 3.1 29.7 1.0
C4D A:HEM750 3.1 33.7 1.0
C4A A:HEM750 3.1 34.5 1.0
C1A A:HEM750 3.1 19.4 1.0
C02 A:OLW800 3.1 41.9 1.0
CB A:CYS420 3.3 37.2 1.0
CHC A:HEM750 3.4 27.4 1.0
CHD A:HEM750 3.4 33.8 1.0
CHB A:HEM750 3.4 33.8 1.0
CHA A:HEM750 3.5 23.7 1.0
C05 A:OLW800 3.5 33.5 1.0
CA A:CYS420 4.1 32.9 1.0
C2B A:HEM750 4.2 33.6 1.0
C3B A:HEM750 4.2 31.6 1.0
C2C A:HEM750 4.3 27.6 1.0
C2D A:HEM750 4.3 26.1 1.0
C3C A:HEM750 4.3 29.5 1.0
C3D A:HEM750 4.3 31.1 1.0
C3A A:HEM750 4.3 30.7 1.0
C2A A:HEM750 4.3 32.7 1.0
N03 A:OLW800 4.3 46.9 1.0
NE1 A:TRP414 4.5 28.5 1.0
C04 A:OLW800 4.6 40.7 1.0
N A:GLY422 4.8 36.8 1.0
C A:CYS420 4.8 31.3 1.0
O A:HOH2145 4.9 29.0 1.0
CE1 A:PHE589 4.9 36.9 1.0
N A:VAL421 4.9 27.9 1.0

Iron binding site 2 out of 2 in 4uch

Go back to Iron Binding Sites List in 4uch
Iron binding site 2 out of 2 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(((2-((2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl)Amino)Methyl)Benzonitrile


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(((2-((2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl)Amino)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:30.2
occ:1.00
FE B:HEM750 0.0 30.2 1.0
NB B:HEM750 2.0 38.6 1.0
NC B:HEM750 2.1 31.8 1.0
ND B:HEM750 2.1 32.3 1.0
NA B:HEM750 2.1 40.5 1.0
SG B:CYS420 2.3 33.4 1.0
N01 B:OLW800 2.3 32.7 1.0
C4B B:HEM750 3.0 42.6 1.0
C1B B:HEM750 3.0 40.3 1.0
C1C B:HEM750 3.0 36.1 1.0
C4A B:HEM750 3.1 36.8 1.0
C4D B:HEM750 3.1 37.1 1.0
C1D B:HEM750 3.1 33.8 1.0
C4C B:HEM750 3.1 33.5 1.0
C05 B:OLW800 3.1 30.7 1.0
C1A B:HEM750 3.1 33.3 1.0
CB B:CYS420 3.3 30.6 1.0
C02 B:OLW800 3.3 34.8 1.0
CHC B:HEM750 3.4 38.4 1.0
CHB B:HEM750 3.4 38.9 1.0
CHA B:HEM750 3.4 30.4 1.0
CHD B:HEM750 3.4 33.8 1.0
CA B:CYS420 4.2 28.9 1.0
C3B B:HEM750 4.2 41.0 1.0
C2B B:HEM750 4.2 34.3 1.0
C2C B:HEM750 4.3 43.2 1.0
C3A B:HEM750 4.3 37.0 1.0
C2A B:HEM750 4.3 35.4 1.0
C3C B:HEM750 4.3 38.7 1.0
C3D B:HEM750 4.3 33.1 1.0
C04 B:OLW800 4.3 34.5 1.0
N03 B:OLW800 4.3 34.5 1.0
C2D B:HEM750 4.3 28.0 1.0
NE1 B:TRP414 4.5 30.0 1.0
C B:CYS420 4.9 27.3 1.0
N B:GLY422 4.9 33.7 1.0
O B:HOH2110 5.0 45.0 1.0

Reference:

P.Mukherjee, H.Li, I.F.Sevrioukova, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Novel 2,4-Disubstituted Pyrimidines As Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. 2014.
ISSN: ESSN 1520-4804
PubMed: 25489882
DOI: 10.1021/JM501719E
Page generated: Mon Aug 5 12:04:55 2024

Last articles

Cl in 2WYT
Cl in 2WZC
Cl in 2WUV
Cl in 2WZB
Cl in 2WYJ
Cl in 2WYG
Cl in 2WVO
Cl in 2WXF
Cl in 2WWP
Cl in 2WW5
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy