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Arsenic in PDB 3rqp: Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine, PDB code: 3rqp 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) 48.43 / 2.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.949, 106.629, 156.909, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 22.8

Other elements in 3rqp:

The structure of Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine (pdb code 3rqp). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine, PDB code: 3rqp:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 3rqp

Go back to Arsenic Binding Sites List in 3rqp
Arsenic binding site 1 out of 2 in the Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As950

b:67.2
occ:1.00
 AS A:CAD950 0.0 67.2 1.0
C1 A:CAD950 2.0 68.0 1.0
C2 A:CAD950 2.0 66.6 1.0
SG A:CYS384 2.4 39.2 1.0
CB A:CYS384 3.3 37.0 1.0
CA A:CYS384 3.8 37.3 1.0
CE3 A:TRP324 4.3 31.2 1.0
O A:HOH1119 4.5 24.1 1.0
CD2 A:TRP324 4.5 33.5 1.0
CD1 A:LEU328 4.5 37.3 1.0
O A:HOH1063 4.6 13.2 1.0
CG A:TRP324 4.7 35.9 1.0
N A:CYS384 4.7 35.9 1.0
CB A:TRP324 4.7 37.6 1.0
CZ3 A:TRP324 4.9 29.0 1.0
C A:CYS384 4.9 38.0 1.0

Arsenic binding site 2 out of 2 in 3rqp

Go back to Arsenic Binding Sites List in 3rqp
Arsenic binding site 2 out of 2 in the Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As950

b:60.0
occ:1.00
 AS B:CAD950 0.0 60.0 1.0
C1 B:CAD950 2.0 56.2 1.0
C2 B:CAD950 2.0 59.6 1.0
SG B:CYS384 2.4 52.3 1.0
CB B:CYS384 3.2 48.3 1.0
CA B:CYS384 3.6 49.0 1.0
N B:CYS384 4.5 47.2 1.0
CE3 B:TRP324 4.6 47.1 1.0
C B:CYS384 4.8 48.7 1.0
CD2 B:TRP324 4.8 48.8 1.0
O B:CYS384 5.0 50.1 1.0
CD2 B:LEU328 5.0 44.1 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: Tue Oct 27 16:51:39 2020

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