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Zinc in PDB 3rqm: Structure of the Neuronal 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 Neuronal 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 Neuronal 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 Neuronal 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: 3rqm 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) 40.93 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.150, 110.790, 164.430, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 20.8

Other elements in 3rqm:

The structure of Structure of the Neuronal 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 Binding Sites:

The binding sites of Zinc atom in the Structure of the Neuronal 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 3rqm). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Structure of the Neuronal 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: 3rqm:

Zinc binding site 1 out of 1 in 3rqm

Go back to Zinc Binding Sites List in 3rqm
Zinc binding site 1 out of 1 in the Structure of the Neuronal 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 Zinc with other atoms in the Zn binding site number 1 of Structure of the Neuronal 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:Zn900

b:28.2
occ:1.00
 SG B:CYS326 2.4 31.4 1.0
SG A:CYS326 2.4 34.3 1.0
SG A:CYS331 2.4 28.7 1.0
SG B:CYS331 2.4 28.5 1.0
CB B:CYS331 3.2 31.4 1.0
CB A:CYS331 3.3 30.5 1.0
CB A:CYS326 3.4 38.8 1.0
CB B:CYS326 3.4 36.2 1.0
CA B:CYS331 3.6 31.7 1.0
CA A:CYS331 3.6 33.4 1.0
N A:MET332 4.0 33.0 1.0
N B:MET332 4.0 29.4 1.0
N A:GLY333 4.1 30.4 1.0
N B:GLY333 4.1 28.4 1.0
C B:CYS331 4.2 31.1 1.0
C A:CYS331 4.2 32.6 1.0
CA B:GLY333 4.6 27.9 1.0
CA A:GLY333 4.6 28.1 1.0
CA A:CYS326 4.7 41.6 1.0
CA B:CYS326 4.8 37.4 1.0
N B:CYS331 4.9 34.0 1.0
N A:CYS331 4.9 35.4 1.0
O B:ILE330 4.9 35.9 1.0
O A:HOH1152 4.9 25.2 1.0
C A:MET332 5.0 31.4 1.0
O B:HOH1138 5.0 18.8 1.0
C B:MET332 5.0 29.2 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 Oct 26 15:02:52 2024

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