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Gadolinium in PDB 8ufr: Structure of Human Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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: 8ufr 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) 39.12 / 1.87
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.491, 152.859, 108.942, 90, 90.86, 90
R / Rfree (%) 20.7 / 25.1

Other elements in 8ufr:

The structure of Structure of Human Endothelial Nitric Oxide Synthase 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) 2 atoms
Iron (Fe) 4 atoms
Chlorine (Cl) 4 atoms

Gadolinium Binding Sites:

The binding sites of Gadolinium atom in the Structure of Human Endothelial Nitric Oxide Synthase 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 8ufr). This binding sites where shown within 5.0 Angstroms radius around Gadolinium atom.
In total 4 binding sites of Gadolinium where determined in the Structure of Human Endothelial Nitric Oxide Synthase 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: 8ufr:
Jump to Gadolinium binding site number: 1; 2; 3; 4;

Gadolinium binding site 1 out of 4 in 8ufr

Go back to Gadolinium Binding Sites List in 8ufr
Gadolinium binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase 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 Gadolinium with other atoms in the Gd binding site number 1 of Structure of Human Endothelial Nitric Oxide Synthase 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:Gd510

b:99.5
occ:1.00
 N A:BTB504 2.7 82.7 1.0
O4 A:BTB504 2.7 99.0 1.0
O6 A:BTB504 2.7 88.0 1.0
O A:HOH621 2.7 67.8 1.0
O3 A:BTB504 2.8 45.9 1.0
O A:HOH663 2.8 84.7 1.0
O A:HOH641 2.8 69.2 1.0
O8 A:BTB504 2.8 78.2 1.0
C4 A:BTB504 2.9 91.4 1.0
C2 A:BTB504 3.1 82.8 1.0
C7 A:BTB504 3.4 75.1 1.0
C3 A:BTB504 3.4 55.1 1.0
C6 A:BTB504 3.6 84.0 1.0
C8 A:BTB504 3.6 70.5 1.0
C5 A:BTB504 3.7 76.6 1.0
OD2 A:ASP384 4.5 66.5 1.0
C1 A:BTB504 4.6 89.3 1.0
OD1 A:ASP384 4.6 62.9 1.0

Gadolinium binding site 2 out of 4 in 8ufr

Go back to Gadolinium Binding Sites List in 8ufr
Gadolinium binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase 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 Gadolinium with other atoms in the Gd binding site number 2 of Structure of Human Endothelial Nitric Oxide Synthase 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:Gd508

b:50.8
occ:1.00
 O B:THR319 2.6 37.6 1.0
O3 B:BTB504 2.6 57.9 1.0
O B:HOH706 2.6 55.9 1.0
O4 B:BTB504 2.6 62.8 1.0
O8 B:BTB504 2.7 62.0 1.0
OE1 B:GLU321 2.7 56.8 1.0
O C:HOH607 2.7 56.2 1.0
N B:BTB504 2.7 45.1 1.0
C6 B:BTB504 2.7 32.7 1.0
O6 B:BTB504 2.8 48.0 1.0
C8 B:BTB504 3.2 60.5 1.0
C5 B:BTB504 3.4 43.2 1.0
C2 B:BTB504 3.4 74.7 1.0
C3 B:BTB504 3.5 78.0 1.0
C7 B:BTB504 3.5 50.6 1.0
C4 B:BTB504 3.5 72.5 1.0
CD B:GLU321 3.7 66.0 1.0
C B:THR319 3.7 58.7 1.0
OE2 B:GLU321 4.0 70.0 1.0
CA B:THR319 4.5 51.3 1.0
CB B:THR319 4.5 40.2 1.0
N B:GLU321 4.6 45.5 1.0
OD2 C:ASP378 4.6 61.8 1.0
CA B:LEU320 4.6 41.5 1.0
OD1 C:ASP378 4.6 61.8 1.0
N B:LEU320 4.7 51.8 1.0
C1 B:BTB504 4.9 88.3 1.0

Gadolinium binding site 3 out of 4 in 8ufr

Go back to Gadolinium Binding Sites List in 8ufr
Gadolinium binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase 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 Gadolinium with other atoms in the Gd binding site number 3 of Structure of Human Endothelial Nitric Oxide Synthase 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
C:Gd510

b:100.2
occ:1.00
 O3 C:BTB504 2.5 31.4 1.0
O4 C:BTB504 2.7 86.5 1.0
O C:HOH671 2.8 61.5 1.0
O C:HOH695 2.8 77.1 1.0
O C:HOH698 2.8 66.9 1.0
N C:BTB504 2.9 73.4 1.0
O6 C:BTB504 3.1 74.1 1.0
O8 C:BTB504 3.1 54.5 1.0
O C:HOH700 3.4 88.0 1.0
C2 C:BTB504 3.4 75.3 1.0
C3 C:BTB504 3.4 45.9 1.0
C6 C:BTB504 3.4 63.1 1.0
C4 C:BTB504 3.5 86.1 1.0
C8 C:BTB504 3.5 50.9 1.0
C7 C:BTB504 3.8 62.7 1.0
C5 C:BTB504 3.8 62.2 1.0
OD1 C:ASP384 4.5 75.9 1.0
OD2 C:ASP384 4.6 79.6 1.0
C1 C:BTB504 4.9 79.9 1.0
CG C:ASP384 5.0 63.2 1.0

Gadolinium binding site 4 out of 4 in 8ufr

Go back to Gadolinium Binding Sites List in 8ufr
Gadolinium binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase 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 Gadolinium with other atoms in the Gd binding site number 4 of Structure of Human Endothelial Nitric Oxide Synthase 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
D:Gd507

b:50.9
occ:1.00
 O D:THR319 2.5 37.2 1.0
O D:HOH728 2.5 50.1 1.0
O3 D:BTB504 2.5 44.7 1.0
C6 D:BTB504 2.6 20.7 1.0
O4 D:BTB504 2.6 64.6 1.0
OE1 D:GLU321 2.6 86.8 1.0
N D:BTB504 2.7 65.3 1.0
O6 D:BTB504 2.7 38.8 1.0
O8 D:BTB504 2.8 81.8 1.0
C5 D:BTB504 3.1 31.1 1.0
C4 D:BTB504 3.2 70.4 1.0
C2 D:BTB504 3.3 79.9 1.0
C3 D:BTB504 3.4 66.5 1.0
CD D:GLU321 3.6 67.3 1.0
C8 D:BTB504 3.7 75.2 1.0
C D:THR319 3.7 68.4 1.0
OE2 D:GLU321 3.8 69.4 1.0
C7 D:BTB504 3.8 72.3 1.0
CA D:THR319 4.4 51.8 1.0
CB D:THR319 4.6 50.1 1.0
N D:LEU320 4.6 55.0 1.0
CA D:LEU320 4.7 53.4 1.0
N D:GLU321 4.7 49.8 1.0
C1 D:BTB504 4.8 86.7 1.0
CG D:GLU321 5.0 52.0 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 22:51:28 2024

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