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Gadolinium in PDB 8uft: Structure of Human Endothelial Nitric Oxide Synthase P370N 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

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase P370N 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

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase P370N 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:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase P370N 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, PDB code: 8uft 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) 40.02 / 1.78
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.06, 154.607, 108.575, 90, 90.73, 90
R / Rfree (%) 17.5 / 21

Other elements in 8uft:

The structure of Structure of Human Endothelial Nitric Oxide Synthase P370N 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 also contains other interesting chemical elements:

Iron (Fe) 4 atoms
Chlorine (Cl) 4 atoms
Zinc (Zn) 2 atoms
Calcium (Ca) 3 atoms

Gadolinium Binding Sites:

The binding sites of Gadolinium atom in the Structure of Human Endothelial Nitric Oxide Synthase P370N 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 (pdb code 8uft). 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 P370N 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, PDB code: 8uft:
Jump to Gadolinium binding site number: 1; 2; 3; 4;

Gadolinium binding site 1 out of 4 in 8uft

Go back to Gadolinium Binding Sites List in 8uft
Gadolinium binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase P370N 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


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 P370N 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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd510

b:29.1
occ:1.00
 O B:THR319 2.4 24.2 1.0
O B:HOH731 2.6 34.7 1.0
OE1 B:GLU321 2.7 42.9 1.0
O3 B:BTB506 2.7 44.2 1.0
O8 B:BTB506 2.7 80.4 1.0
O4 B:BTB506 2.7 42.2 1.0
O6 B:BTB506 2.7 45.9 1.0
C6 B:BTB506 2.8 43.4 1.0
N B:BTB506 2.8 61.6 1.0
C5 B:BTB506 3.2 50.4 1.0
CD B:GLU321 3.5 45.1 1.0
C2 B:BTB506 3.5 65.5 1.0
C3 B:BTB506 3.6 60.2 1.0
C B:THR319 3.6 27.4 1.0
OE2 B:GLU321 3.6 48.9 1.0
C4 B:BTB506 3.7 54.7 1.0
C8 B:BTB506 3.8 63.9 1.0
C7 B:BTB506 3.8 59.4 1.0
CA B:THR319 4.4 24.6 1.0
N B:LEU320 4.5 27.4 1.0
CB B:THR319 4.5 28.5 1.0
N B:GLU321 4.6 27.3 1.0
CA B:LEU320 4.6 26.6 1.0
O B:HOH650 4.7 43.1 1.0
CG B:GLU321 4.9 36.9 1.0
C1 B:BTB506 5.0 65.9 1.0

Gadolinium binding site 2 out of 4 in 8uft

Go back to Gadolinium Binding Sites List in 8uft
Gadolinium binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase P370N 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


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 P370N 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 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Gd512

b:64.9
occ:1.00
 O A:HOH618 2.7 42.4 1.0
OD2 C:ASP384 2.7 51.8 0.7
O8 C:BTB506 2.7 53.6 1.0
O C:HOH707 2.7 51.2 1.0
O6 C:BTB506 2.7 67.3 1.0
O3 C:BTB506 2.8 90.9 1.0
O4 C:BTB506 2.8 80.8 1.0
N C:BTB506 3.0 77.4 1.0
C6 C:BTB506 3.3 70.0 1.0
C2 C:BTB506 3.6 84.0 1.0
C8 C:BTB506 3.6 61.4 1.0
C3 C:BTB506 3.6 90.8 1.0
C5 C:BTB506 3.7 74.0 1.0
C4 C:BTB506 3.7 83.0 1.0
C7 C:BTB506 3.9 68.3 1.0
CG C:ASP384 3.9 49.2 0.7
OE1 A:GLN257 4.0 89.9 1.0
O C:ASP384 4.3 34.6 1.0
O A:GLN257 4.5 97.0 1.0
O C:LEU385 4.5 30.1 1.0
C C:ASP384 4.6 36.5 1.0
OD1 C:ASP384 4.6 59.9 0.7
O C:HOH604 4.6 45.8 1.0
CA C:ASP384 4.7 37.5 0.3
CA C:ASP384 4.8 37.5 0.7
CB C:ASP384 4.9 43.2 0.3
O C:HOH637 4.9 53.7 1.0
CD A:GLN257 4.9 88.0 1.0
CB C:ASP384 5.0 43.3 0.7

Gadolinium binding site 3 out of 4 in 8uft

Go back to Gadolinium Binding Sites List in 8uft
Gadolinium binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase P370N 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


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 P370N 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 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Gd513

b:67.2
occ:1.00
 OE2 C:GLU167 2.6 40.3 1.0
OE1 C:GLU167 2.6 50.2 1.0
O8 C:BTB507 2.7 62.1 1.0
O C:HOH717 2.7 44.8 1.0
N C:BTB507 2.7 68.8 1.0
O1 C:BTB507 2.7 81.8 1.0
O4 C:BTB507 2.7 58.3 1.0
O6 C:BTB507 2.7 66.2 1.0
O C:HOH708 2.8 63.4 1.0
CD C:GLU167 2.9 47.0 1.0
C6 C:BTB507 3.3 66.5 1.0
C7 C:BTB507 3.4 59.8 1.0
C8 C:BTB507 3.5 61.4 1.0
C5 C:BTB507 3.5 69.0 1.0
C2 C:BTB507 3.6 72.2 1.0
C1 C:BTB507 3.7 78.0 1.0
C4 C:BTB507 3.7 63.9 1.0
CG C:GLU167 4.4 40.8 1.0
O C:HOH697 4.6 42.7 1.0
O C:HOH643 4.8 46.9 1.0
C3 C:BTB507 5.0 76.1 1.0

Gadolinium binding site 4 out of 4 in 8uft

Go back to Gadolinium Binding Sites List in 8uft
Gadolinium binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase P370N 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


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 P370N 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 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Gd510

b:29.5
occ:1.00
 O D:THR319 2.4 26.9 1.0
O D:HOH858 2.6 42.6 1.0
OE1 D:GLU321 2.7 37.5 1.0
O6 D:BTB505 2.7 37.6 1.0
O8 D:BTB505 2.7 40.6 1.0
O A:HOH608 2.7 55.4 1.0
O4 D:BTB505 2.7 84.8 1.0
O3 D:BTB505 2.7 46.6 1.0
N D:BTB505 2.8 56.0 1.0
C6 D:BTB505 3.1 44.6 1.0
C4 D:BTB505 3.3 67.5 1.0
C2 D:BTB505 3.4 64.3 1.0
C8 D:BTB505 3.4 43.5 1.0
C5 D:BTB505 3.5 50.2 1.0
C3 D:BTB505 3.6 52.2 1.0
C D:THR319 3.6 38.8 1.0
C7 D:BTB505 3.6 51.1 1.0
CD D:GLU321 3.7 44.8 1.0
OE2 D:GLU321 4.1 47.9 1.0
O D:HOH920 4.1 72.3 1.0
CA D:THR319 4.4 31.6 1.0
N D:GLU321 4.5 30.8 1.0
OD1 A:ASP378 4.5 46.2 1.0
CA D:LEU320 4.5 34.6 1.0
N D:LEU320 4.5 37.3 1.0
OD2 A:ASP378 4.6 43.4 1.0
CB D:THR319 4.6 31.0 1.0
O D:HOH814 4.8 33.2 1.0
O D:HOH803 4.8 49.7 1.0
C1 D:BTB505 4.8 74.9 1.0
CG D:GLU321 5.0 39.7 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: Fri Aug 8 08:48:52 2025

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