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Iron in PDB 3rql: Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine

Enzymatic activity of Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine

All present enzymatic activity of Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine, PDB code: 3rql was solved by H.Li, S.L.Delker, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.64 / 1.93
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.702, 110.779, 163.930, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 23.5

Other elements in 3rql:

The structure of Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine (pdb code 3rql). 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 the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine, PDB code: 3rql:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3rql

Go back to Iron Binding Sites List in 3rql
Iron binding site 1 out of 2 in the Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-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 the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:32.7
occ:1.00
 FE A:HEM750 0.0 32.7 1.0
NA A:HEM750 2.0 34.3 1.0
NC A:HEM750 2.1 30.3 1.0
ND A:HEM750 2.1 32.1 1.0
NB A:HEM750 2.1 35.7 1.0
SG A:CYS415 2.4 34.1 1.0
C1A A:HEM750 3.0 32.7 1.0
C4A A:HEM750 3.0 35.2 1.0
C4C A:HEM750 3.1 30.9 1.0
C1D A:HEM750 3.1 30.8 1.0
C1C A:HEM750 3.1 31.2 1.0
C4D A:HEM750 3.1 36.0 1.0
C1B A:HEM750 3.1 36.8 1.0
C4B A:HEM750 3.2 34.4 1.0
CHD A:HEM750 3.4 32.9 1.0
CB A:CYS415 3.4 31.3 1.0
CHA A:HEM750 3.4 35.0 1.0
CHB A:HEM750 3.4 34.5 1.0
CHC A:HEM750 3.5 33.1 1.0
C24 A:X2D800 4.2 35.0 1.0
C2A A:HEM750 4.2 34.2 1.0
C3A A:HEM750 4.2 36.0 1.0
CA A:CYS415 4.2 31.9 1.0
C3C A:HEM750 4.3 31.4 1.0
C23 A:X2D800 4.3 38.5 1.0
C2C A:HEM750 4.3 29.4 1.0
C2D A:HEM750 4.3 32.6 1.0
C3D A:HEM750 4.3 33.7 1.0
C2B A:HEM750 4.4 37.9 1.0
C3B A:HEM750 4.4 36.8 1.0
NE1 A:TRP409 4.4 35.4 1.0
CL23 A:X2D800 4.5 46.0 1.0
C25 A:X2D800 4.8 34.9 1.0
C A:CYS415 4.9 31.9 1.0
CD1 A:TRP409 5.0 34.5 1.0
N A:GLY417 5.0 31.8 1.0

Iron binding site 2 out of 2 in 3rql

Go back to Iron Binding Sites List in 3rql
Iron binding site 2 out of 2 in the Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-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 the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:32.1
occ:1.00
 FE B:HEM750 0.0 32.1 1.0
NA B:HEM750 2.0 35.2 1.0
ND B:HEM750 2.1 31.2 1.0
NB B:HEM750 2.1 33.9 1.0
NC B:HEM750 2.1 30.2 1.0
SG B:CYS415 2.4 31.0 1.0
C1A B:HEM750 2.9 34.0 1.0
C4D B:HEM750 3.0 30.5 1.0
C4B B:HEM750 3.1 34.6 1.0
C4A B:HEM750 3.1 36.0 1.0
C1C B:HEM750 3.1 30.9 1.0
C1D B:HEM750 3.1 29.7 1.0
C4C B:HEM750 3.2 26.8 1.0
C1B B:HEM750 3.2 35.0 1.0
CHA B:HEM750 3.3 31.1 1.0
CB B:CYS415 3.4 25.6 1.0
CHC B:HEM750 3.4 31.7 1.0
CHD B:HEM750 3.5 27.5 1.0
CHB B:HEM750 3.5 37.4 1.0
C2A B:HEM750 4.2 36.6 1.0
CA B:CYS415 4.2 27.3 1.0
C3A B:HEM750 4.3 35.7 1.0
C23 B:X2D800 4.3 44.6 1.0
C24 B:X2D800 4.3 45.1 1.0
C3D B:HEM750 4.3 30.2 1.0
C2C B:HEM750 4.3 27.4 1.0
C3B B:HEM750 4.3 36.8 1.0
C3C B:HEM750 4.3 26.7 1.0
C2D B:HEM750 4.4 32.2 1.0
C2B B:HEM750 4.4 35.9 1.0
NE1 B:TRP409 4.4 30.1 1.0
CL23 B:X2D800 4.5 53.0 1.0
N B:GLY417 4.8 32.7 1.0
C25 B:X2D800 4.9 44.4 1.0
C22 B:X2D800 4.9 45.4 1.0
C B:CYS415 4.9 28.6 1.0

Reference:

H.Li, F.Xue, J.M.Kraus, H.Ji, K.J.Labby, J.Mataka, S.L.Delker, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Cyclopropyl- and Methyl-Containing Inhibitors of Neuronal Nitric Oxide Synthase. Bioorg.Med.Chem. V. 21 1333 2013.
ISSN: ISSN 0968-0896
PubMed: 23352768
DOI: 10.1016/J.BMC.2012.12.019
Page generated: Sun Aug 4 19:44:18 2024

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