Atomistry » Chlorine » PDB 4ufw-4uhv » 4uh5
Atomistry »
  Chlorine »
    PDB 4ufw-4uhv »
      4uh5 »

Chlorine in PDB 4uh5: Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine

Protein crystallography data

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh5 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) 39.835 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.420, 122.570, 164.010, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 24.69

Other elements in 4uh5:

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine also contains other interesting chemical elements:

Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine (pdb code 4uh5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4uh5

Go back to Chlorine Binding Sites List in 4uh5
Chlorine binding site 1 out of 2 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl780

b:76.9
occ:1.00
O A:HOH2150 3.6 49.1 1.0
NE1 A:TRP592 3.7 50.6 1.0
CG1 A:VAL654 4.1 31.9 1.0
CZ2 A:TRP592 4.2 41.6 1.0
CG2 A:VAL654 4.2 46.1 1.0
CB A:VAL654 4.3 41.2 1.0
CE2 A:TRP592 4.3 50.6 1.0
CMB A:HEM750 4.4 50.1 1.0
CD1 A:TRP592 4.9 51.5 1.0
CB A:ALA659 4.9 27.6 1.0
CG2 A:ILE424 4.9 32.9 1.0
CA A:ALA659 4.9 31.0 1.0

Chlorine binding site 2 out of 2 in 4uh5

Go back to Chlorine Binding Sites List in 4uh5
Chlorine binding site 2 out of 2 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl780

b:75.5
occ:1.00
NE1 B:TRP592 3.3 47.2 1.0
CZ2 B:TRP592 3.7 46.5 1.0
CE2 B:TRP592 3.8 46.1 1.0
CG1 B:VAL654 4.0 39.8 1.0
CMB B:HEM750 4.1 48.9 1.0
CG2 B:VAL654 4.2 46.9 1.0
CB B:VAL654 4.2 46.6 1.0
CD1 B:TRP592 4.5 46.2 1.0
CAB B:HEM750 4.8 45.4 1.0
CG B:GLN425 4.8 50.9 1.0
O B:HOH2092 4.9 56.1 1.0
CH2 B:TRP592 4.9 52.4 1.0
OG B:SER662 5.0 33.8 0.5

Reference:

S.Kang, H.Li, W.Tang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem. V. 58 5548 2015.
ISSN: ISSN 0022-2623
PubMed: 26120733
DOI: 10.1021/ACS.JMEDCHEM.5B00573
Page generated: Sat Dec 12 11:15:35 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