Fluorine in PDB 6gbx: Crystal Structure of Human Glutaminyl Cyclase Variant Y115E-Y117E in Complex with SEN177

Enzymatic activity of Crystal Structure of Human Glutaminyl Cyclase Variant Y115E-Y117E in Complex with SEN177

All present enzymatic activity of Crystal Structure of Human Glutaminyl Cyclase Variant Y115E-Y117E in Complex with SEN177:
2.3.2.5;

Protein crystallography data

The structure of Crystal Structure of Human Glutaminyl Cyclase Variant Y115E-Y117E in Complex with SEN177, PDB code: 6gbx was solved by C.Pozzi, F.Di Pisa, M.Benvenuti, S.Mangani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 95.23 / 1.72
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 86.140, 149.810, 95.980, 90.00, 97.18, 90.00
R / Rfree (%) 15.8 / 18.3

Other elements in 6gbx:

The structure of Crystal Structure of Human Glutaminyl Cyclase Variant Y115E-Y117E in Complex with SEN177 also contains other interesting chemical elements:

Zinc (Zn) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Glutaminyl Cyclase Variant Y115E-Y117E in Complex with SEN177 (pdb code 6gbx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Glutaminyl Cyclase Variant Y115E-Y117E in Complex with SEN177, PDB code: 6gbx:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6gbx

Go back to Fluorine Binding Sites List in 6gbx
Fluorine binding site 1 out of 3 in the Crystal Structure of Human Glutaminyl Cyclase Variant Y115E-Y117E in Complex with SEN177


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Glutaminyl Cyclase Variant Y115E-Y117E in Complex with SEN177 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:18.9
occ:1.00
F A:S77403 0.0 18.9 1.0
C16 A:S77403 1.3 15.9 1.0
C17 A:S77403 2.3 12.9 1.0
N6 A:S77403 2.4 18.1 1.0
O A:HOH629 2.9 19.6 1.0
ND1 A:HIS330 3.0 13.0 1.0
CE1 A:HIS330 3.1 12.1 1.0
CE A:LYS144 3.3 13.6 1.0
O A:HOH631 3.3 21.9 1.0
O A:HOH717 3.3 27.2 1.0
O A:HOH581 3.4 9.2 1.0
NZ A:LYS144 3.5 14.1 1.0
C12 A:S77403 3.5 15.3 1.0
C11 A:S77403 3.7 16.9 1.0
O A:HOH621 3.7 23.5 1.0
CD A:LYS144 4.0 13.9 1.0
C5 A:S77403 4.1 15.8 1.0
CZ2 A:TRP329 4.3 15.1 1.0
CG A:HIS330 4.4 11.9 1.0
NE2 A:HIS330 4.5 11.7 1.0
CH2 A:TRP329 4.5 16.8 1.0

Fluorine binding site 2 out of 3 in 6gbx

Go back to Fluorine Binding Sites List in 6gbx
Fluorine binding site 2 out of 3 in the Crystal Structure of Human Glutaminyl Cyclase Variant Y115E-Y117E in Complex with SEN177


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Glutaminyl Cyclase Variant Y115E-Y117E in Complex with SEN177 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F403

b:17.7
occ:1.00
F B:S77403 0.0 17.7 1.0
C16 B:S77403 1.3 15.6 1.0
N6 B:S77403 2.2 12.8 1.0
C17 B:S77403 2.3 16.8 1.0
O B:HOH629 2.9 18.1 1.0
ND1 B:HIS330 3.1 11.6 1.0
O B:HOH605 3.2 22.8 1.0
CE1 B:HIS330 3.2 12.5 1.0
CE B:LYS144 3.2 13.0 1.0
O B:HOH718 3.4 26.6 1.0
NZ B:LYS144 3.4 12.7 1.0
O B:HOH574 3.4 12.0 1.0
C11 B:S77403 3.5 15.2 1.0
C12 B:S77403 3.7 17.3 1.0
O B:HOH595 3.7 21.8 1.0
CD B:LYS144 4.0 12.5 1.0
C5 B:S77403 4.1 15.8 1.0
CZ2 B:TRP329 4.3 14.2 1.0
CG B:HIS330 4.4 11.9 1.0
NE2 B:HIS330 4.5 10.9 1.0
CH2 B:TRP329 4.6 15.3 1.0

Fluorine binding site 3 out of 3 in 6gbx

Go back to Fluorine Binding Sites List in 6gbx
Fluorine binding site 3 out of 3 in the Crystal Structure of Human Glutaminyl Cyclase Variant Y115E-Y117E in Complex with SEN177


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Glutaminyl Cyclase Variant Y115E-Y117E in Complex with SEN177 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F403

b:18.5
occ:1.00
F C:S77403 0.0 18.5 1.0
C16 C:S77403 1.3 17.0 1.0
N6 C:S77403 2.3 14.8 1.0
C17 C:S77403 2.4 17.5 1.0
O C:HOH642 2.9 18.9 1.0
ND1 C:HIS330 3.0 12.8 1.0
CE1 C:HIS330 3.1 12.9 1.0
O C:HOH582 3.3 22.7 1.0
CE C:LYS144 3.3 14.6 1.0
O C:HOH709 3.3 27.4 1.0
O C:HOH588 3.4 10.2 1.0
NZ C:LYS144 3.4 14.6 1.0
C11 C:S77403 3.5 16.5 1.0
C12 C:S77403 3.6 17.0 1.0
O C:HOH622 3.7 24.9 1.0
CD C:LYS144 4.0 13.9 1.0
C5 C:S77403 4.1 16.9 1.0
CZ2 C:TRP329 4.2 14.1 1.0
CG C:HIS330 4.4 12.1 1.0
NE2 C:HIS330 4.4 12.3 1.0
CH2 C:TRP329 4.5 15.9 1.0

Reference:

C.Pozzi, F.Di Pisa, M.Benvenuti, S.Mangani. The Structure of the Human Glutaminyl Cyclase-SEN177 Complex Indicates Routes For Developing New Potent Inhibitors As Possible Agents For the Treatment of Neurological Disorders. J. Biol. Inorg. Chem. V. 23 1219 2018.
ISSN: ESSN 1432-1327
PubMed: 30132075
DOI: 10.1007/S00775-018-1605-1
Page generated: Sun Dec 13 12:51:15 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy