Atomistry » Fluorine » PDB 4x7j-4xxs » 4xrz
Atomistry »
  Fluorine »
    PDB 4x7j-4xxs »
      4xrz »

Fluorine in PDB 4xrz: Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex

Enzymatic activity of Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex

All present enzymatic activity of Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex:
1.14.14.1;

Protein crystallography data

The structure of Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex, PDB code: 4xrz was solved by E.F.Johnson, Y.Fan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.93 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.543, 192.480, 244.883, 90.00, 90.00, 90.00
R / Rfree (%) 21.7 / 25.4

Other elements in 4xrz:

The structure of Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex also contains other interesting chemical elements:

Zinc (Zn) 12 atoms
Iron (Fe) 4 atoms
Sodium (Na) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex (pdb code 4xrz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex, PDB code: 4xrz:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 4xrz

Go back to Fluorine Binding Sites List in 4xrz
Fluorine binding site 1 out of 8 in the Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:43.7
occ:1.00
 F1 A:SI6602 0.0 43.7 1.0
C6 A:SI6602 1.3 31.8 1.0
C5 A:SI6602 2.3 35.1 1.0
C1 A:SI6602 2.3 41.2 1.0
C A:GLY212 3.1 40.7 1.0
CA A:GLY212 3.2 40.1 1.0
O A:GLY212 3.4 37.4 1.0
N A:LEU213 3.4 45.9 1.0
O A:ALA209 3.5 35.2 1.0
C2 A:SI6602 3.6 33.1 1.0
C4 A:SI6602 3.6 42.8 1.0
CG A:GLN244 3.7 41.9 1.0
C3 A:SI6602 4.1 38.5 1.0
N A:GLY212 4.1 43.1 1.0
NE2 A:GLN244 4.2 40.7 1.0
O1 A:GOL606 4.2 44.8 1.0
CD A:GLN244 4.2 44.0 1.0
CA A:LEU213 4.2 42.0 1.0
C A:ALA209 4.3 36.0 1.0
CA A:ALA209 4.4 35.1 1.0
F2 A:SI6602 4.7 39.3 1.0
CB A:GLN244 4.7 42.2 1.0
O A:LEU208 4.8 40.7 1.0
C1 A:GOL606 4.8 47.9 1.0
CA A:GLN244 4.9 43.2 1.0
CB A:LEU213 4.9 37.9 1.0

Fluorine binding site 2 out of 8 in 4xrz

Go back to Fluorine Binding Sites List in 4xrz
Fluorine binding site 2 out of 8 in the Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:39.3
occ:1.00
 F2 A:SI6602 0.0 39.3 1.0
C4 A:SI6602 1.3 42.8 1.0
C5 A:SI6602 2.3 35.1 1.0
C3 A:SI6602 2.4 38.5 1.0
C7 A:SI6602 3.0 36.9 1.0
C11 A:SI6602 3.1 34.3 1.0
C8 A:SI6602 3.1 32.7 1.0
CG2 A:VAL308 3.3 38.9 1.0
CB A:SER304 3.4 28.0 1.0
O A:SER304 3.4 40.2 1.0
OG A:SER304 3.6 33.0 1.0
C6 A:SI6602 3.6 31.8 1.0
C2 A:SI6602 3.6 33.1 1.0
C A:SER304 3.6 35.5 1.0
CG1 A:VAL308 3.9 30.4 1.0
C12 A:SI6602 4.0 33.3 1.0
CA A:SER304 4.1 31.1 1.0
C1 A:SI6602 4.1 41.2 1.0
O1 A:SI6602 4.2 38.3 1.0
C9 A:SI6602 4.2 40.2 1.0
CB A:VAL308 4.2 33.0 1.0
N A:ALA305 4.2 29.2 1.0
C10 A:SI6602 4.2 36.7 1.0
CD1 A:LEU213 4.2 36.2 1.0
N1 A:SI6602 4.4 39.1 1.0
F1 A:SI6602 4.7 43.7 1.0
CA A:ALA305 4.7 38.4 1.0
O A:ALA209 4.8 35.2 1.0
CB A:LEU213 4.9 37.9 1.0

Fluorine binding site 3 out of 8 in 4xrz

Go back to Fluorine Binding Sites List in 4xrz
Fluorine binding site 3 out of 8 in the Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:51.4
occ:1.00
 F1 B:SI6602 0.0 51.4 1.0
C6 B:SI6602 1.3 39.7 1.0
C1 B:SI6602 2.3 37.5 1.0
C5 B:SI6602 2.3 39.5 1.0
C B:GLY212 3.0 43.9 1.0
CA B:GLY212 3.1 37.5 1.0
N B:LEU213 3.3 45.2 1.0
O B:GLY212 3.4 40.0 1.0
O B:ALA209 3.5 36.8 1.0
C2 B:SI6602 3.6 38.4 1.0
C4 B:SI6602 3.6 37.2 1.0
CG B:GLN244 3.8 47.2 1.0
CA B:LEU213 4.1 40.1 1.0
N B:GLY212 4.1 41.3 1.0
C3 B:SI6602 4.1 41.3 1.0
NE2 B:GLN244 4.3 41.2 1.0
CD B:GLN244 4.4 56.2 1.0
C B:ALA209 4.4 41.0 1.0
CA B:ALA209 4.5 38.6 1.0
F2 B:SI6602 4.7 35.6 1.0
O B:LEU208 4.7 44.3 1.0
O B:HOH778 4.7 37.0 1.0
CB B:LEU213 4.8 39.1 1.0
CB B:GLN244 4.8 47.0 1.0
CA B:GLN244 4.9 51.5 1.0

Fluorine binding site 4 out of 8 in 4xrz

Go back to Fluorine Binding Sites List in 4xrz
Fluorine binding site 4 out of 8 in the Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:35.6
occ:1.00
 F2 B:SI6602 0.0 35.6 1.0
C4 B:SI6602 1.3 37.2 1.0
C5 B:SI6602 2.3 39.5 1.0
C3 B:SI6602 2.4 41.3 1.0
C7 B:SI6602 3.0 31.5 1.0
C8 B:SI6602 3.1 33.1 1.0
C11 B:SI6602 3.1 29.9 1.0
CG2 B:VAL308 3.3 33.0 1.0
CB B:SER304 3.4 26.8 1.0
O B:SER304 3.5 41.7 1.0
C6 B:SI6602 3.6 39.7 1.0
C2 B:SI6602 3.6 38.4 1.0
OG B:SER304 3.7 36.5 1.0
C B:SER304 3.7 30.6 1.0
CG1 B:VAL308 3.8 28.2 1.0
C12 B:SI6602 4.0 37.5 1.0
C1 B:SI6602 4.1 37.5 1.0
CA B:SER304 4.1 32.3 1.0
O1 B:SI6602 4.2 36.6 1.0
CB B:VAL308 4.2 32.2 1.0
C9 B:SI6602 4.2 33.8 1.0
C10 B:SI6602 4.2 36.3 1.0
CD1 B:LEU213 4.3 32.7 1.0
N B:ALA305 4.3 33.9 1.0
N1 B:SI6602 4.4 37.8 1.0
F1 B:SI6602 4.7 51.4 1.0
CB B:LEU213 4.7 39.1 1.0
CA B:ALA305 4.8 37.0 1.0
O B:ALA209 4.9 36.8 1.0
CG B:LEU213 4.9 41.7 1.0

Fluorine binding site 5 out of 8 in 4xrz

Go back to Fluorine Binding Sites List in 4xrz
Fluorine binding site 5 out of 8 in the Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F602

b:56.8
occ:1.00
 F1 C:SI6602 0.0 56.8 1.0
C6 C:SI6602 1.3 44.1 1.0
C5 C:SI6602 2.3 30.1 1.0
C1 C:SI6602 2.3 49.3 1.0
C C:GLY212 3.0 47.2 1.0
N C:LEU213 3.2 52.2 1.0
CA C:GLY212 3.2 48.5 1.0
O C:GLY212 3.4 40.3 1.0
O C:ALA209 3.5 43.9 1.0
O C:HOH772 3.6 55.0 1.0
C4 C:SI6602 3.6 37.7 1.0
C2 C:SI6602 3.6 39.8 1.0
CG C:GLN244 3.7 46.4 1.0
CA C:LEU213 3.9 44.1 1.0
C3 C:SI6602 4.1 38.0 1.0
N C:GLY212 4.2 46.7 1.0
NE2 C:GLN244 4.3 43.1 1.0
CD C:GLN244 4.3 51.7 1.0
C C:ALA209 4.3 43.9 1.0
CA C:ALA209 4.5 37.2 1.0
F2 C:SI6602 4.6 35.9 1.0
O C:LEU208 4.7 46.6 1.0
CB C:LEU213 4.7 43.6 1.0
CB C:GLN244 4.8 46.3 1.0

Fluorine binding site 6 out of 8 in 4xrz

Go back to Fluorine Binding Sites List in 4xrz
Fluorine binding site 6 out of 8 in the Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F602

b:35.9
occ:1.00
 F2 C:SI6602 0.0 35.9 1.0
C4 C:SI6602 1.3 37.7 1.0
C5 C:SI6602 2.3 30.1 1.0
C3 C:SI6602 2.4 38.0 1.0
C7 C:SI6602 3.0 35.6 1.0
C11 C:SI6602 3.1 32.5 1.0
C8 C:SI6602 3.1 34.4 1.0
O C:SER304 3.3 44.7 1.0
CB C:SER304 3.3 27.0 1.0
CG1 C:VAL308 3.3 41.2 1.0
OG C:SER304 3.6 36.4 1.0
C6 C:SI6602 3.6 44.1 1.0
C C:SER304 3.6 34.8 1.0
C2 C:SI6602 3.6 39.8 1.0
C12 C:SI6602 3.9 37.2 1.0
CA C:SER304 4.0 35.6 1.0
CD2 C:LEU213 4.0 51.2 1.0
CB C:VAL308 4.1 37.0 1.0
C1 C:SI6602 4.1 49.3 1.0
O1 C:SI6602 4.2 38.0 1.0
C9 C:SI6602 4.2 35.0 1.0
C10 C:SI6602 4.2 36.4 1.0
N C:ALA305 4.2 33.3 1.0
N1 C:SI6602 4.4 42.6 1.0
CG C:LEU213 4.6 48.7 1.0
F1 C:SI6602 4.6 56.8 1.0
CA C:ALA305 4.7 35.2 1.0
CG2 C:VAL308 4.8 54.8 1.0
CB C:LEU213 4.8 43.6 1.0
O C:ALA209 5.0 43.9 1.0

Fluorine binding site 7 out of 8 in 4xrz

Go back to Fluorine Binding Sites List in 4xrz
Fluorine binding site 7 out of 8 in the Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F602

b:45.0
occ:1.00
 F1 D:SI6602 0.0 45.0 1.0
C6 D:SI6602 1.3 34.0 1.0
C1 D:SI6602 2.3 36.7 1.0
C5 D:SI6602 2.3 40.3 1.0
C D:GLY212 3.0 41.4 1.0
N D:LEU213 3.2 40.1 1.0
CA D:GLY212 3.3 42.1 1.0
O D:GLY212 3.3 39.1 1.0
O D:ALA209 3.5 38.8 1.0
C2 D:SI6602 3.6 37.5 1.0
C4 D:SI6602 3.6 36.4 1.0
C3 D:GOL606 3.7 51.6 1.0
CG D:GLN244 3.8 40.8 1.0
CA D:LEU213 3.9 42.5 1.0
C3 D:SI6602 4.1 31.4 1.0
O3 D:GOL606 4.1 53.1 1.0
N D:GLY212 4.2 43.8 1.0
C D:ALA209 4.4 38.8 1.0
CD D:GLN244 4.4 49.4 1.0
NE2 D:GLN244 4.4 33.8 1.0
CA D:ALA209 4.5 37.4 1.0
F2 D:SI6602 4.7 38.6 1.0
CB D:LEU213 4.7 41.0 1.0
O D:LEU208 4.7 44.7 1.0
C2 D:GOL606 4.9 48.1 1.0
CB D:GLN244 4.9 41.2 1.0

Fluorine binding site 8 out of 8 in 4xrz

Go back to Fluorine Binding Sites List in 4xrz
Fluorine binding site 8 out of 8 in the Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F602

b:38.6
occ:1.00
 F2 D:SI6602 0.0 38.6 1.0
C4 D:SI6602 1.3 36.4 1.0
C5 D:SI6602 2.3 40.3 1.0
C3 D:SI6602 2.4 31.4 1.0
C7 D:SI6602 3.0 35.8 1.0
C11 D:SI6602 3.1 32.1 1.0
C8 D:SI6602 3.1 32.9 1.0
O D:SER304 3.3 37.1 1.0
CB D:SER304 3.4 26.6 1.0
CG1 D:VAL308 3.4 44.8 1.0
OG D:SER304 3.5 31.4 1.0
C6 D:SI6602 3.6 34.0 1.0
C D:SER304 3.6 34.4 1.0
C2 D:SI6602 3.6 37.5 1.0
C12 D:SI6602 4.0 30.1 1.0
CA D:SER304 4.0 33.7 1.0
CD1 D:LEU213 4.1 39.9 1.0
C1 D:SI6602 4.1 36.7 1.0
O1 D:SI6602 4.2 36.3 1.0
C9 D:SI6602 4.2 30.2 1.0
N D:ALA305 4.2 31.2 1.0
CB D:VAL308 4.2 33.5 1.0
C10 D:SI6602 4.2 36.2 1.0
N1 D:SI6602 4.4 41.1 1.0
F1 D:SI6602 4.7 45.0 1.0
CA D:ALA305 4.7 37.4 1.0
CB D:LEU213 4.8 41.0 1.0
O D:ALA209 5.0 38.8 1.0
CG D:LEU213 5.0 43.7 1.0

Reference:

M.A.Brodney, E.M.Beck, C.R.Butler, G.Barreiro, E.F.Johnson, D.Riddell, K.Parris, C.E.Nolan, Y.Fan, K.Atchison, C.Gonzales, A.E.Robshaw, S.D.Doran, M.W.Bundesmann, L.Buzon, J.Dutra, K.Henegar, E.Lachapelle, X.Hou, B.N.Rogers, J.Pandit, R.Lira, L.Martinez-Alsina, P.Mikochik, J.C.Murray, K.Ogilvie, L.Price, S.M.Sakya, A.Yu, Y.Zhang, B.T.O'neill. Utilizing Structures of CYP2D6 and BACE1 Complexes to Reduce Risk of Drug-Drug Interactions with A Novel Series of Centrally Efficacious BACE1 Inhibitors. J.Med.Chem. V. 58 3223 2015.
ISSN: ISSN 0022-2623
PubMed: 25781223
DOI: 10.1021/ACS.JMEDCHEM.5B00191
Page generated: Tue Jul 15 01:31:30 2025

Last articles

Na in 1VI6
Na in 1VKG
Na in 1VMJ
Na in 1VMH
Na in 1VMF
Na in 1VLM
Na in 1VK1
Na in 1VIZ
Na in 1VEL
Na in 1VE8
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy