Atomistry » Gadolinium » PDB 7tsp-9b1v » 8uft
Atomistry »
  Gadolinium »
    PDB 7tsp-9b1v »
      8uft »

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: Sat Aug 10 22:52:01 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy