Atomistry » Arsenic » PDB 3n67-3smt » 3rqp
Atomistry »
  Arsenic »
    PDB 3n67-3smt »
      3rqp »

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: Sat Dec 12 01:41:54 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy