Iron in PDB 8ufp: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride, PDB code: 8ufp was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 68.31 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.07, 122.061, 164.85, 90, 90, 90
R / Rfree (%) 19.5 / 23.7

Other elements in 8ufp:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride (pdb code 8ufp). 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride, PDB code: 8ufp:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 8ufp

Go back to Iron Binding Sites List in 8ufp
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:28.9
occ:1.00
 FE A:HEM801 0.0 28.9 1.0
NB A:HEM801 2.0 25.4 1.0
ND A:HEM801 2.1 25.4 1.0
NC A:HEM801 2.1 24.4 1.0
NA A:HEM801 2.1 31.1 1.0
SG A:CYS420 2.4 30.7 1.0
C1D A:HEM801 3.0 34.8 1.0
C4B A:HEM801 3.1 27.9 1.0
C1C A:HEM801 3.1 19.5 1.0
C1B A:HEM801 3.1 35.3 1.0
C4C A:HEM801 3.1 23.5 1.0
C4D A:HEM801 3.1 30.9 1.0
C4A A:HEM801 3.1 32.6 1.0
C1A A:HEM801 3.2 28.2 1.0
CB A:CYS420 3.3 23.2 1.0
CHD A:HEM801 3.4 26.5 1.0
CHC A:HEM801 3.4 20.7 1.0
CHB A:HEM801 3.5 30.9 1.0
CHA A:HEM801 3.5 18.9 1.0
C05 A:WK2802 3.9 26.9 1.0
C04 A:WK2802 3.9 26.9 1.0
C10 A:WK2802 4.1 20.2 1.0
CA A:CYS420 4.1 26.0 1.0
C06 A:WK2802 4.2 30.4 1.0
C03 A:WK2802 4.2 26.3 1.0
C2D A:HEM801 4.3 31.6 1.0
C3D A:HEM801 4.3 30.1 1.0
C3B A:HEM801 4.3 27.1 1.0
C2B A:HEM801 4.3 28.2 1.0
C2C A:HEM801 4.3 21.0 1.0
C3C A:HEM801 4.3 25.1 1.0
C3A A:HEM801 4.4 24.1 1.0
C2A A:HEM801 4.4 28.4 1.0
N01 A:WK2802 4.4 25.9 1.0
NE1 A:TRP414 4.5 25.6 1.0
C11 A:WK2802 4.5 28.4 1.0
C02 A:WK2802 4.5 30.0 1.0
C09 A:WK2802 4.7 22.8 1.0
C07 A:WK2802 4.8 34.9 1.0
C A:CYS420 4.9 26.5 1.0
N A:GLY422 4.9 29.9 1.0

Iron binding site 2 out of 2 in 8ufp

Go back to Iron Binding Sites List in 8ufp
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:29.3
occ:1.00
 FE B:HEM801 0.0 29.3 1.0
ND B:HEM801 2.0 25.5 1.0
NB B:HEM801 2.1 29.9 1.0
NA B:HEM801 2.1 27.2 1.0
NC B:HEM801 2.1 18.7 1.0
SG B:CYS420 2.4 29.9 1.0
C1D B:HEM801 3.0 32.8 1.0
C1B B:HEM801 3.1 29.6 1.0
C4C B:HEM801 3.1 21.0 1.0
C4D B:HEM801 3.1 36.6 1.0
C4A B:HEM801 3.1 23.4 1.0
C4B B:HEM801 3.1 33.6 1.0
C1A B:HEM801 3.1 27.3 1.0
C1C B:HEM801 3.1 27.4 1.0
CHD B:HEM801 3.4 31.2 1.0
CHB B:HEM801 3.4 22.9 1.0
CB B:CYS420 3.4 24.9 1.0
CHA B:HEM801 3.5 25.3 1.0
CHC B:HEM801 3.5 24.0 1.0
C05 B:WK2802 3.8 29.3 1.0
C04 B:WK2802 3.9 30.5 1.0
C10 B:WK2802 4.1 35.6 1.0
C03 B:WK2802 4.2 25.3 1.0
CA B:CYS420 4.2 30.6 1.0
C2D B:HEM801 4.2 29.6 1.0
C06 B:WK2802 4.2 32.0 1.0
C3D B:HEM801 4.3 34.1 1.0
C2B B:HEM801 4.3 29.3 1.0
C3B B:HEM801 4.3 26.1 1.0
N01 B:WK2802 4.3 34.0 1.0
C3A B:HEM801 4.3 29.9 1.0
C3C B:HEM801 4.3 26.8 1.0
C2A B:HEM801 4.4 25.0 1.0
C2C B:HEM801 4.4 29.3 1.0
C02 B:WK2802 4.4 31.7 1.0
NE1 B:TRP414 4.4 23.5 1.0
C11 B:WK2802 4.4 33.3 1.0
C09 B:WK2802 4.7 33.9 1.0
C07 B:WK2802 4.8 33.0 1.0
N B:GLY422 4.9 34.8 1.0
C B:CYS420 5.0 25.5 1.0
C08 B:WK2802 5.0 36.7 1.0

Reference:

H.Li, C.D.Hardy, C.T.Reidl, Q.Jing, F.Xue, M.Cinelli, R.B.Silverman, T.L.Poulos. Crystallographic and Computational Insights Into Isoform-Selective Dynamics in Nitric Oxide Synthase. Biochemistry 2024.
ISSN: ISSN 0006-2960
PubMed: 38417024
DOI: 10.1021/ACS.BIOCHEM.3C00601
Page generated: Sat Aug 10 18:28:03 2024

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