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Iron in PDB 5adf: Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-(((3-((Dimethylamino)Methyl)Phenyl)Amino) Methyl)Quinolin-2-Amine

Protein crystallography data

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-(((3-((Dimethylamino)Methyl)Phenyl)Amino) Methyl)Quinolin-2-Amine, PDB code: 5adf 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) 50.076 / 1.97
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.370, 122.170, 164.700, 90.00, 90.00, 90.00
R / Rfree (%) 18.19 / 22.47

Other elements in 5adf:

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-(((3-((Dimethylamino)Methyl)Phenyl)Amino) Methyl)Quinolin-2-Amine 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 7-(((3-((Dimethylamino)Methyl)Phenyl)Amino) Methyl)Quinolin-2-Amine (pdb code 5adf). 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 7-(((3-((Dimethylamino)Methyl)Phenyl)Amino) Methyl)Quinolin-2-Amine, PDB code: 5adf:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5adf

Go back to Iron Binding Sites List in 5adf
Iron binding site 1 out of 2 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-(((3-((Dimethylamino)Methyl)Phenyl)Amino) Methyl)Quinolin-2-Amine


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 7-(((3-((Dimethylamino)Methyl)Phenyl)Amino) Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:27.9
occ:1.00
FE A:HEM750 0.0 27.9 1.0
NA A:HEM750 2.1 30.2 1.0
NB A:HEM750 2.1 25.0 1.0
NC A:HEM750 2.1 26.8 1.0
ND A:HEM750 2.1 25.6 1.0
SG A:CYS420 2.4 29.3 1.0
C4A A:HEM750 3.1 30.2 1.0
C1B A:HEM750 3.1 31.4 1.0
C4C A:HEM750 3.1 25.0 1.0
C1A A:HEM750 3.1 27.3 1.0
C4B A:HEM750 3.1 31.0 1.0
C1D A:HEM750 3.1 35.2 1.0
C1C A:HEM750 3.1 28.5 1.0
C4D A:HEM750 3.1 32.4 1.0
CB A:CYS420 3.3 22.4 1.0
C04 A:2SN800 3.4 34.6 1.0
CHB A:HEM750 3.4 30.7 1.0
CHD A:HEM750 3.4 30.3 1.0
CHC A:HEM750 3.5 21.6 1.0
CHA A:HEM750 3.5 27.1 1.0
C05 A:2SN800 3.7 33.4 1.0
C03 A:2SN800 3.9 34.2 1.0
C06 A:2SN800 4.0 36.5 1.0
CA A:CYS420 4.1 25.2 1.0
C2B A:HEM750 4.3 25.3 1.0
C3A A:HEM750 4.3 29.6 1.0
C2A A:HEM750 4.3 33.4 1.0
C3B A:HEM750 4.3 28.0 1.0
C3C A:HEM750 4.3 23.6 1.0
C2C A:HEM750 4.3 27.1 1.0
C2D A:HEM750 4.4 25.3 1.0
C3D A:HEM750 4.4 35.6 1.0
C10 A:2SN800 4.4 36.9 1.0
NE1 A:TRP414 4.4 27.7 1.0
C02 A:2SN800 4.6 36.9 1.0
N01 A:2SN800 4.8 35.0 1.0
N A:GLY422 4.8 28.2 1.0
C A:CYS420 4.8 28.1 1.0
C07 A:2SN800 4.9 43.8 1.0
N A:VAL421 5.0 27.0 1.0

Iron binding site 2 out of 2 in 5adf

Go back to Iron Binding Sites List in 5adf
Iron binding site 2 out of 2 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-(((3-((Dimethylamino)Methyl)Phenyl)Amino) Methyl)Quinolin-2-Amine


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 7-(((3-((Dimethylamino)Methyl)Phenyl)Amino) Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:29.4
occ:1.00
FE B:HEM750 0.0 29.4 1.0
ND B:HEM750 2.1 30.3 1.0
NA B:HEM750 2.1 30.1 1.0
NB B:HEM750 2.1 28.8 1.0
NC B:HEM750 2.1 22.4 1.0
SG B:CYS420 2.3 29.1 1.0
C4D B:HEM750 3.1 35.8 1.0
C1A B:HEM750 3.1 27.9 1.0
C1D B:HEM750 3.1 31.8 1.0
C1C B:HEM750 3.1 26.7 1.0
C4B B:HEM750 3.1 33.6 1.0
C4A B:HEM750 3.1 23.7 1.0
C1B B:HEM750 3.1 26.1 1.0
C4C B:HEM750 3.1 25.2 1.0
CB B:CYS420 3.3 26.2 1.0
C04 B:2SN800 3.4 28.5 1.0
CHA B:HEM750 3.4 29.9 1.0
CHC B:HEM750 3.4 27.7 1.0
CHD B:HEM750 3.5 25.6 1.0
CHB B:HEM750 3.5 24.9 1.0
C05 B:2SN800 3.7 32.9 1.0
C06 B:2SN800 3.9 40.1 1.0
C03 B:2SN800 3.9 35.1 1.0
CA B:CYS420 4.1 25.4 1.0
C3D B:HEM750 4.3 36.1 1.0
C2D B:HEM750 4.3 30.3 1.0
NE1 B:TRP414 4.3 28.7 1.0
C2A B:HEM750 4.3 35.1 1.0
C3A B:HEM750 4.3 34.0 1.0
C3B B:HEM750 4.3 31.3 1.0
C2C B:HEM750 4.3 31.7 1.0
C2B B:HEM750 4.4 31.7 1.0
C3C B:HEM750 4.4 26.5 1.0
C10 B:2SN800 4.4 35.9 1.0
C02 B:2SN800 4.6 35.0 1.0
N B:GLY422 4.8 30.7 1.0
C B:CYS420 4.8 26.6 1.0
C07 B:2SN800 4.8 41.6 1.0
N01 B:2SN800 4.8 36.0 1.0
N B:VAL421 5.0 29.6 1.0
CD1 B:TRP414 5.0 32.5 1.0

Reference:

M.A.Cinelli, H.Li, A.V.Pensa, S.Kang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Phenyl Ether- and Aniline-Containing 2-Aminoquinolines As Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 58 8694 2015.
ISSN: ISSN 0022-2623
PubMed: 26469213
DOI: 10.1021/ACS.JMEDCHEM.5B01330
Page generated: Sun Dec 13 15:55:54 2020

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