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Iron in PDB 3svp: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3svp 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) 49.37 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.767, 111.152, 164.282, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 24.6

Other elements in 3svp:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 6 atoms
Zinc (Zn) 1 atom
Chlorine (Cl) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3svp). 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3svp:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3svp

Go back to Iron Binding Sites List in 3svp
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:36.8
occ:1.00
 FE A:HEM750 0.0 36.8 1.0
ND A:HEM750 2.0 34.7 1.0
NC A:HEM750 2.0 37.7 1.0
NB A:HEM750 2.1 40.3 1.0
NA A:HEM750 2.1 37.2 1.0
SG A:CYS415 2.3 35.7 1.0
C4C A:HEM750 3.0 35.4 1.0
C1D A:HEM750 3.0 35.2 1.0
C1C A:HEM750 3.0 37.0 1.0
C4A A:HEM750 3.0 37.2 1.0
C1B A:HEM750 3.0 40.4 1.0
C4D A:HEM750 3.1 38.2 1.0
C1A A:HEM750 3.1 35.4 1.0
C4B A:HEM750 3.1 40.1 1.0
CHD A:HEM750 3.4 36.7 1.0
CHB A:HEM750 3.4 37.2 1.0
CHC A:HEM750 3.5 39.7 1.0
CB A:CYS415 3.5 34.0 1.0
CHA A:HEM750 3.5 36.3 1.0
CA A:CYS415 4.2 34.7 1.0
C3C A:HEM750 4.2 35.1 1.0
C2C A:HEM750 4.2 39.0 1.0
C2D A:HEM750 4.2 33.1 1.0
C3A A:HEM750 4.3 36.3 1.0
C3D A:HEM750 4.3 34.4 1.0
C2A A:HEM750 4.3 36.4 1.0
C2B A:HEM750 4.3 41.4 1.0
C24 A:JK5800 4.3 38.2 1.0
C3B A:HEM750 4.3 41.9 1.0
C25 A:JK5800 4.3 42.2 1.0
CL25 A:JK5800 4.3 50.6 1.0
NE1 A:TRP409 4.4 38.7 1.0
N A:GLY417 4.9 34.8 1.0
C23 A:JK5800 5.0 36.7 1.0
C A:CYS415 5.0 35.1 1.0
C26 A:JK5800 5.0 45.6 1.0

Iron binding site 2 out of 2 in 3svp

Go back to Iron Binding Sites List in 3svp
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:33.8
occ:1.00
 FE B:HEM750 0.0 33.8 1.0
NA B:HEM750 2.0 37.5 1.0
NB B:HEM750 2.0 37.9 1.0
NC B:HEM750 2.1 37.1 1.0
ND B:HEM750 2.1 34.8 1.0
SG B:CYS415 2.4 31.2 1.0
C1A B:HEM750 3.0 36.1 1.0
C4A B:HEM750 3.0 33.5 1.0
C4B B:HEM750 3.0 39.7 1.0
C1C B:HEM750 3.1 38.2 1.0
C4C B:HEM750 3.1 34.4 1.0
C1B B:HEM750 3.1 37.4 1.0
C4D B:HEM750 3.1 34.4 1.0
C1D B:HEM750 3.1 36.0 1.0
CB B:CYS415 3.4 27.2 1.0
CHC B:HEM750 3.4 35.8 1.0
CHA B:HEM750 3.4 34.6 1.0
CHB B:HEM750 3.5 37.7 1.0
CHD B:HEM750 3.5 33.4 1.0
C2A B:HEM750 4.2 33.6 1.0
C3A B:HEM750 4.2 35.1 1.0
CA B:CYS415 4.2 30.1 1.0
C3B B:HEM750 4.3 41.5 1.0
C3C B:HEM750 4.3 36.0 1.0
C2C B:HEM750 4.3 39.3 1.0
C2B B:HEM750 4.3 40.8 1.0
C24 B:JK5800 4.3 47.8 1.0
C3D B:HEM750 4.3 35.2 1.0
C2D B:HEM750 4.3 34.9 1.0
CL25 B:JK5800 4.4 58.5 1.0
C25 B:JK5800 4.4 50.5 1.0
NE1 B:TRP409 4.4 31.8 1.0
C23 B:JK5800 4.9 49.5 1.0
N B:GLY417 4.9 35.2 1.0
C B:CYS415 5.0 31.2 1.0
CD1 B:TRP409 5.0 33.4 1.0

Reference:

F.Xue, J.M.Kraus, K.J.Labby, H.Ji, J.Mataka, G.Xia, H.Li, S.L.Delker, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 54 6399 2011.
ISSN: ISSN 0022-2623
PubMed: 21809851
DOI: 10.1021/JM200411J
Page generated: Sun Aug 4 20:01:39 2024

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