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

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