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Iron in PDB 5adg: Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine

Protein crystallography data

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine, PDB code: 5adg 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) 49.135 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.300, 122.355, 164.945, 90.00, 90.00, 90.00
R / Rfree (%) 16.45 / 20.41

Other elements in 5adg:

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms
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-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine (pdb code 5adg). 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-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine, PDB code: 5adg:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5adg

Go back to Iron Binding Sites List in 5adg
Iron binding site 1 out of 2 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) 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-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:21.5
occ:1.00
FE A:HEM750 0.0 21.5 1.0
NC A:HEM750 2.1 20.4 1.0
NA A:HEM750 2.1 22.3 1.0
NB A:HEM750 2.1 21.2 1.0
ND A:HEM750 2.1 19.0 1.0
SG A:CYS420 2.4 21.0 1.0
C4C A:HEM750 3.1 20.0 1.0
C4A A:HEM750 3.1 21.3 1.0
C1B A:HEM750 3.1 23.8 1.0
C1C A:HEM750 3.1 21.5 1.0
C1D A:HEM750 3.1 23.2 1.0
C4B A:HEM750 3.1 20.9 1.0
C1A A:HEM750 3.1 17.4 1.0
C4D A:HEM750 3.2 23.0 1.0
CB A:CYS420 3.4 13.7 1.0
C04 A:XEB800 3.4 23.9 1.0
CHD A:HEM750 3.4 22.1 1.0
CHB A:HEM750 3.4 20.9 1.0
CHC A:HEM750 3.5 18.2 1.0
CHA A:HEM750 3.5 16.5 1.0
C05 A:XEB800 3.7 27.9 1.0
C03 A:XEB800 3.9 25.9 1.0
C06 A:XEB800 4.0 27.2 1.0
CA A:CYS420 4.2 18.4 1.0
C3C A:HEM750 4.3 20.2 1.0
C3A A:HEM750 4.3 24.2 1.0
C2B A:HEM750 4.3 22.2 1.0
C2C A:HEM750 4.3 21.1 1.0
C3B A:HEM750 4.3 20.1 1.0
C2A A:HEM750 4.3 23.4 1.0
C2D A:HEM750 4.4 22.5 1.0
C3D A:HEM750 4.4 24.6 1.0
NE1 A:TRP414 4.4 19.7 1.0
C10 A:XEB800 4.4 25.0 1.0
C02 A:XEB800 4.6 24.2 1.0
N A:GLY422 4.7 20.7 1.0
N01 A:XEB800 4.8 26.7 1.0
C A:CYS420 4.9 18.8 1.0
C07 A:XEB800 4.9 37.6 1.0

Iron binding site 2 out of 2 in 5adg

Go back to Iron Binding Sites List in 5adg
Iron binding site 2 out of 2 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) 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-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:22.4
occ:1.00
FE B:HEM750 0.0 22.4 1.0
NC B:HEM750 2.0 17.2 1.0
ND B:HEM750 2.1 23.4 1.0
NA B:HEM750 2.1 24.9 1.0
NB B:HEM750 2.1 21.6 1.0
SG B:CYS420 2.3 21.4 1.0
C4C B:HEM750 3.0 16.7 1.0
C1D B:HEM750 3.1 26.0 1.0
C4D B:HEM750 3.1 24.8 1.0
C1C B:HEM750 3.1 22.9 1.0
C1A B:HEM750 3.1 24.4 1.0
C4A B:HEM750 3.1 23.1 1.0
C4B B:HEM750 3.2 22.3 1.0
C1B B:HEM750 3.2 17.1 1.0
CB B:CYS420 3.4 15.5 1.0
CHD B:HEM750 3.4 24.9 1.0
CHA B:HEM750 3.4 20.4 1.0
C04 B:XEB800 3.5 23.8 1.0
CHC B:HEM750 3.5 21.3 1.0
CHB B:HEM750 3.5 20.7 1.0
C05 B:XEB800 3.7 29.7 1.0
C03 B:XEB800 4.0 26.7 1.0
C06 B:XEB800 4.0 34.0 1.0
CA B:CYS420 4.2 18.9 1.0
C3C B:HEM750 4.3 18.4 1.0
C3D B:HEM750 4.3 22.1 1.0
C2D B:HEM750 4.3 21.7 1.0
C2C B:HEM750 4.3 26.1 1.0
C2A B:HEM750 4.3 25.8 1.0
C3A B:HEM750 4.3 26.5 1.0
C10 B:XEB800 4.4 28.6 1.0
NE1 B:TRP414 4.4 20.9 1.0
C2B B:HEM750 4.4 19.3 1.0
C3B B:HEM750 4.4 22.6 1.0
C02 B:XEB800 4.6 24.5 1.0
N01 B:XEB800 4.7 27.3 1.0
C07 B:XEB800 4.8 35.1 1.0
N B:GLY422 4.8 22.4 1.0
C B:CYS420 4.9 16.6 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 15:55:55 2020

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