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Iron 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
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron 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 Iron atom.
In total 2 binding sites of Iron where 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:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3rqm

Go back to Iron Binding Sites List in 3rqm
Iron binding site 1 out of 2 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 Iron with other atoms in the Fe 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:Fe750

b:23.3
occ:1.00
 FE A:HEM750 0.0 23.3 1.0
NA A:HEM750 2.0 25.9 1.0
NB A:HEM750 2.1 24.7 1.0
NC A:HEM750 2.1 22.7 1.0
ND A:HEM750 2.1 24.4 1.0
SG A:CYS415 2.4 24.0 1.0
C1A A:HEM750 3.0 25.5 1.0
C4A A:HEM750 3.0 25.4 1.0
C1C A:HEM750 3.1 22.7 1.0
C1B A:HEM750 3.1 25.0 1.0
C4D A:HEM750 3.1 24.8 1.0
C4C A:HEM750 3.1 21.4 1.0
C4B A:HEM750 3.1 25.1 1.0
C1D A:HEM750 3.1 23.4 1.0
CHB A:HEM750 3.4 26.0 1.0
CB A:CYS415 3.4 21.4 1.0
CHA A:HEM750 3.4 24.8 1.0
CHC A:HEM750 3.5 24.6 1.0
CHD A:HEM750 3.5 23.0 1.0
CA A:CYS415 4.1 21.5 1.0
C2A A:HEM750 4.2 26.8 1.0
C25 A:X2E805 4.2 32.0 1.0
C3A A:HEM750 4.2 25.6 1.0
C3C A:HEM750 4.3 22.2 1.0
C2C A:HEM750 4.3 22.5 1.0
C2B A:HEM750 4.3 27.4 1.0
C3B A:HEM750 4.3 26.3 1.0
C3D A:HEM750 4.3 23.5 1.0
C24 A:X2E805 4.4 28.7 1.0
C2D A:HEM750 4.4 23.2 1.0
C26 A:X2E805 4.4 31.9 1.0
NE1 A:TRP409 4.4 24.6 1.0
F25 A:X2E805 4.6 35.7 1.0
C23 A:X2E805 4.7 29.2 1.0
C21 A:X2E805 4.7 33.9 1.0
C22 A:X2E805 4.8 31.4 1.0
C A:CYS415 4.9 21.6 1.0
N A:GLY417 4.9 23.6 1.0

Iron binding site 2 out of 2 in 3rqm

Go back to Iron Binding Sites List in 3rqm
Iron binding site 2 out of 2 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 Iron with other atoms in the Fe binding site number 2 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
B:Fe750

b:21.5
occ:1.00
 FE B:HEM750 0.0 21.5 1.0
NC B:HEM750 2.0 19.9 1.0
NA B:HEM750 2.0 20.6 1.0
NB B:HEM750 2.1 20.5 1.0
ND B:HEM750 2.1 19.9 1.0
SG B:CYS415 2.5 21.3 1.0
C1A B:HEM750 3.0 21.7 1.0
C1C B:HEM750 3.0 18.6 1.0
C4B B:HEM750 3.1 21.2 1.0
C4D B:HEM750 3.1 20.2 1.0
C4C B:HEM750 3.1 18.8 1.0
C4A B:HEM750 3.1 21.3 1.0
C1D B:HEM750 3.1 20.5 1.0
C1B B:HEM750 3.1 20.6 1.0
CHC B:HEM750 3.4 22.1 1.0
CHA B:HEM750 3.4 20.5 1.0
CHD B:HEM750 3.5 20.5 1.0
CB B:CYS415 3.5 18.2 1.0
CHB B:HEM750 3.5 22.3 1.0
CA B:CYS415 4.2 19.6 1.0
C2A B:HEM750 4.2 23.4 1.0
C25 B:X2E805 4.3 29.6 1.0
C2C B:HEM750 4.3 16.7 1.0
C3C B:HEM750 4.3 18.6 1.0
C3B B:HEM750 4.3 22.7 1.0
C3A B:HEM750 4.3 21.8 1.0
C3D B:HEM750 4.3 20.8 1.0
C2B B:HEM750 4.3 21.8 1.0
C26 B:X2E805 4.3 32.0 1.0
C2D B:HEM750 4.4 20.5 1.0
NE1 B:TRP409 4.4 20.4 1.0
C24 B:X2E805 4.4 27.2 1.0
F25 B:X2E805 4.6 32.1 1.0
C21 B:X2E805 4.6 33.5 1.0
C23 B:X2E805 4.7 26.9 1.0
C22 B:X2E805 4.8 30.5 1.0
N B:GLY417 4.9 20.9 1.0
C B:CYS415 4.9 20.2 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: Sun Aug 4 19:44:19 2024

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