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Iron in PDB 3pnf: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(2-Chlorophenyl)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-(2-Chlorophenyl)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-(2-Chlorophenyl)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-(2-Chlorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3pnf was solved by H.Li, S.Delker, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.08 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.982, 110.678, 164.149, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 21.5

Other elements in 3pnf:

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

Fluorine (F) 4 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-(2-Chlorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3pnf). 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-(2-Chlorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3pnf:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3pnf

Go back to Iron Binding Sites List in 3pnf
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-(2-Chlorophenyl)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-(2-Chlorophenyl)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:28.1
occ:1.00
 FE A:HEM750 0.0 28.1 1.0
NA A:HEM750 2.0 31.7 1.0
NB A:HEM750 2.1 30.7 1.0
ND A:HEM750 2.1 30.0 1.0
NC A:HEM750 2.1 27.0 1.0
SG A:CYS415 2.5 29.6 1.0
C1A A:HEM750 3.0 30.6 1.0
C4A A:HEM750 3.0 31.5 1.0
C4D A:HEM750 3.1 30.4 1.0
C1B A:HEM750 3.1 31.8 1.0
C1C A:HEM750 3.1 27.5 1.0
C1D A:HEM750 3.1 26.7 1.0
C4C A:HEM750 3.1 26.9 1.0
C4B A:HEM750 3.1 29.8 1.0
CHB A:HEM750 3.4 30.9 1.0
CHA A:HEM750 3.4 29.3 1.0
CB A:CYS415 3.4 27.1 1.0
CHD A:HEM750 3.4 28.5 1.0
CHC A:HEM750 3.5 27.9 1.0
CA A:CYS415 4.2 26.8 1.0
C2A A:HEM750 4.2 31.0 1.0
C22 A:8BX800 4.2 56.4 1.0
C3A A:HEM750 4.3 32.7 1.0
C3D A:HEM750 4.3 29.5 1.0
C2C A:HEM750 4.3 27.8 1.0
C2B A:HEM750 4.3 32.3 1.0
C23 A:8BX800 4.3 54.8 1.0
C3C A:HEM750 4.3 26.9 1.0
C2D A:HEM750 4.3 28.7 1.0
C3B A:HEM750 4.3 31.3 1.0
NE1 A:TRP409 4.4 29.6 1.0
CL22 A:8BX800 4.4 65.9 1.0
C21 A:8BX800 4.7 57.8 1.0
C24 A:8BX800 4.9 52.5 1.0
N A:GLY417 4.9 27.7 1.0
C A:CYS415 4.9 26.7 1.0

Iron binding site 2 out of 2 in 3pnf

Go back to Iron Binding Sites List in 3pnf
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-(2-Chlorophenyl)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-(2-Chlorophenyl)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:26.4
occ:1.00
 FE B:HEM750 0.0 26.4 1.0
NA B:HEM750 2.0 28.1 1.0
NC B:HEM750 2.1 25.9 1.0
ND B:HEM750 2.1 26.2 1.0
NB B:HEM750 2.1 27.6 1.0
SG B:CYS415 2.4 26.2 1.0
C1A B:HEM750 3.0 28.2 1.0
C4D B:HEM750 3.1 26.6 1.0
C1C B:HEM750 3.1 25.2 1.0
C4A B:HEM750 3.1 29.0 1.0
C4B B:HEM750 3.1 27.7 1.0
C4C B:HEM750 3.1 25.6 1.0
C1D B:HEM750 3.1 24.7 1.0
C1B B:HEM750 3.1 28.3 1.0
CHA B:HEM750 3.4 26.8 1.0
CHC B:HEM750 3.4 27.2 1.0
CB B:CYS415 3.4 22.0 1.0
CHD B:HEM750 3.5 26.4 1.0
CHB B:HEM750 3.5 28.0 1.0
CA B:CYS415 4.2 22.4 1.0
C2A B:HEM750 4.2 30.8 1.0
C2C B:HEM750 4.3 23.9 1.0
C3A B:HEM750 4.3 30.1 1.0
C3C B:HEM750 4.3 24.6 1.0
C22 B:8BX800 4.3 51.5 1.0
C3D B:HEM750 4.3 26.4 1.0
C2D B:HEM750 4.3 24.4 1.0
C3B B:HEM750 4.3 28.8 1.0
C23 B:8BX800 4.3 50.3 1.0
C2B B:HEM750 4.4 29.4 1.0
NE1 B:TRP409 4.4 24.4 1.0
CL22 B:8BX800 4.6 59.4 1.0
C21 B:8BX800 4.7 52.0 1.0
C24 B:8BX800 4.8 50.3 1.0
N B:GLY417 4.9 25.0 1.0
C B:CYS415 4.9 22.9 1.0
F16 B:8BX800 4.9 53.6 1.0
CD1 B:TRP409 5.0 24.8 1.0
N B:VAL416 5.0 23.2 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 18:04:58 2024

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