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Zinc in PDB 3rqk: Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-Methylphenyl) Cyclopropyl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}Pyridin-2-Amine and Its Isomer

Enzymatic activity of Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-Methylphenyl) Cyclopropyl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}Pyridin-2-Amine and Its Isomer

All present enzymatic activity of Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-Methylphenyl) Cyclopropyl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}Pyridin-2-Amine and Its Isomer:
1.14.13.39;

Protein crystallography data

The structure of Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-Methylphenyl) Cyclopropyl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}Pyridin-2-Amine and Its Isomer, PDB code: 3rqk 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) 49.89 / 2.21
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.955, 111.529, 164.390, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 25.8

Other elements in 3rqk:

The structure of Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-Methylphenyl) Cyclopropyl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}Pyridin-2-Amine and Its Isomer also contains other interesting chemical elements:

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 4-Methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-Methylphenyl) Cyclopropyl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}Pyridin-2-Amine and Its Isomer (pdb code 3rqk). 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 4-Methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-Methylphenyl) Cyclopropyl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}Pyridin-2-Amine and Its Isomer, PDB code: 3rqk:

Zinc binding site 1 out of 1 in 3rqk

Go back to Zinc Binding Sites List in 3rqk
Zinc binding site 1 out of 1 in the Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-Methylphenyl) Cyclopropyl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}Pyridin-2-Amine and Its Isomer


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 4-Methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-Methylphenyl) Cyclopropyl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}Pyridin-2-Amine and Its Isomer within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn900

b:65.7
occ:1.00
 SG A:CYS326 2.3 78.3 1.0
SG A:CYS331 2.4 68.0 1.0
SG B:CYS326 2.5 74.7 1.0
SG B:CYS331 2.5 64.9 1.0
CB B:CYS331 3.3 69.8 1.0
CB A:CYS331 3.3 70.3 1.0
CB A:CYS326 3.3 82.4 1.0
CB B:CYS326 3.6 79.4 1.0
CA B:CYS331 3.6 70.3 1.0
CA A:CYS331 3.7 72.5 1.0
N A:MET332 4.0 70.5 1.0
N A:GLY333 4.0 66.5 1.0
N B:MET332 4.1 68.7 1.0
N B:GLY333 4.2 66.0 1.0
C A:CYS331 4.2 71.0 1.0
C B:CYS331 4.3 69.4 1.0
CA A:GLY333 4.5 64.2 1.0
CA B:GLY333 4.6 64.0 1.0
CA A:CYS326 4.7 85.0 1.0
C A:MET332 4.8 67.5 1.0
N B:CYS331 4.9 73.0 1.0
CA B:CYS326 5.0 80.4 1.0
N A:CYS331 5.0 75.9 1.0
CA A:MET332 5.0 69.9 1.0
O B:ILE330 5.0 73.6 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: Wed Dec 16 04:47:47 2020

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