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Iron 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:

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 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 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 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:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3rqk

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

b:44.8
occ:1.00
 FE A:HEM750 0.0 44.8 1.0
ND A:HEM750 2.0 44.0 1.0
NB A:HEM750 2.1 44.6 1.0
NC A:HEM750 2.1 43.7 1.0
NA A:HEM750 2.1 46.5 1.0
SG A:CYS415 2.3 48.5 1.0
C4C A:HEM750 3.0 44.1 1.0
C4A A:HEM750 3.0 47.6 1.0
C1B A:HEM750 3.0 48.2 1.0
C1D A:HEM750 3.0 47.3 1.0
C4D A:HEM750 3.1 48.5 1.0
C1A A:HEM750 3.1 47.2 1.0
C1C A:HEM750 3.1 45.7 1.0
C4B A:HEM750 3.1 45.6 1.0
CHD A:HEM750 3.3 46.7 1.0
CHB A:HEM750 3.3 46.9 1.0
CB A:CYS415 3.4 45.1 1.0
CHA A:HEM750 3.5 47.7 1.0
CHC A:HEM750 3.5 45.6 1.0
C24 A:X2C800 4.1 47.4 1.0
CA A:CYS415 4.2 44.3 1.0
C3C A:HEM750 4.2 45.6 1.0
C3A A:HEM750 4.2 47.2 1.0
C23 A:X2C800 4.3 49.7 1.0
C2B A:HEM750 4.3 47.3 1.0
C2A A:HEM750 4.3 48.2 1.0
C2D A:HEM750 4.3 48.5 1.0
C3D A:HEM750 4.3 49.4 1.0
C2C A:HEM750 4.3 47.2 1.0
C3B A:HEM750 4.3 46.5 1.0
C27 A:X2C800 4.4 49.3 1.0
NE1 A:TRP409 4.5 43.0 1.0
C25 A:X2C800 4.7 46.2 1.0
C A:CYS415 5.0 44.8 1.0
N A:GLY417 5.0 45.9 1.0
C22 A:X2C800 5.0 53.4 1.0
N A:VAL416 5.0 45.1 1.0

Iron binding site 2 out of 2 in 3rqk

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

b:43.9
occ:1.00
 FE B:HEM750 0.0 43.9 1.0
NA B:HEM750 2.0 44.1 1.0
NB B:HEM750 2.0 43.3 1.0
ND B:HEM750 2.1 43.7 1.0
NC B:HEM750 2.1 43.5 1.0
SG B:CYS415 2.4 43.7 1.0
C1A B:HEM750 3.0 47.0 1.0
C4A B:HEM750 3.0 46.2 1.0
C4C B:HEM750 3.1 39.8 1.0
C1B B:HEM750 3.1 45.1 1.0
C4B B:HEM750 3.1 44.6 1.0
C1D B:HEM750 3.1 43.6 1.0
C4D B:HEM750 3.1 46.1 1.0
C1C B:HEM750 3.1 41.2 1.0
CHB B:HEM750 3.4 46.5 1.0
CHD B:HEM750 3.4 42.4 1.0
CB B:CYS415 3.4 40.3 1.0
CHA B:HEM750 3.4 45.5 1.0
CHC B:HEM750 3.5 43.5 1.0
C23 B:X2C800 4.1 48.9 1.0
C2A B:HEM750 4.2 46.5 1.0
C3A B:HEM750 4.2 45.9 1.0
C24 B:X2C800 4.2 49.2 1.0
CA B:CYS415 4.2 40.9 1.0
C27 B:X2C800 4.2 51.1 1.0
C3C B:HEM750 4.3 39.5 1.0
C3B B:HEM750 4.3 46.3 1.0
C2B B:HEM750 4.3 46.8 1.0
C2C B:HEM750 4.3 39.9 1.0
C2D B:HEM750 4.3 43.9 1.0
C3D B:HEM750 4.3 44.6 1.0
NE1 B:TRP409 4.5 43.7 1.0
C22 B:X2C800 4.7 50.7 1.0
C25 B:X2C800 4.8 50.5 1.0
N B:GLY417 5.0 45.0 1.0
C B:CYS415 5.0 42.2 1.0
N B:VAL416 5.0 42.8 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 19:44:06 2024

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