Fluorine in PDB 9fxi: Crystal Structure of Cobalt(II)-Substituted Double Mutant Y115E Y117E Human Glutaminyl Cyclase in Complex with SEN177

Enzymatic activity of Crystal Structure of Cobalt(II)-Substituted Double Mutant Y115E Y117E Human Glutaminyl Cyclase in Complex with SEN177

All present enzymatic activity of Crystal Structure of Cobalt(II)-Substituted Double Mutant Y115E Y117E Human Glutaminyl Cyclase in Complex with SEN177:
2.3.2.5;

Protein crystallography data

The structure of Crystal Structure of Cobalt(II)-Substituted Double Mutant Y115E Y117E Human Glutaminyl Cyclase in Complex with SEN177, PDB code: 9fxi was solved by G.Tassone, C.Pozzi, S.Mangani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 74.87 / 3.06
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 86.435, 149.744, 95.652, 90, 97.1, 90
R / Rfree (%) 17.4 / 22.8

Other elements in 9fxi:

The structure of Crystal Structure of Cobalt(II)-Substituted Double Mutant Y115E Y117E Human Glutaminyl Cyclase in Complex with SEN177 also contains other interesting chemical elements:

Cobalt (Co) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Cobalt(II)-Substituted Double Mutant Y115E Y117E Human Glutaminyl Cyclase in Complex with SEN177 (pdb code 9fxi). 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 Cobalt(II)-Substituted Double Mutant Y115E Y117E Human Glutaminyl Cyclase in Complex with SEN177, PDB code: 9fxi:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 9fxi

Go back to Fluorine Binding Sites List in 9fxi
Fluorine binding site 1 out of 3 in the Crystal Structure of Cobalt(II)-Substituted Double Mutant Y115E Y117E Human Glutaminyl Cyclase 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 Cobalt(II)-Substituted Double Mutant Y115E Y117E Human Glutaminyl Cyclase in Complex with SEN177 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:52.8
occ:1.00
 F A:S77402 0.0 52.8 1.0
C16 A:S77402 1.4 52.2 1.0
N6 A:S77402 2.2 52.5 1.0
C17 A:S77402 2.4 51.9 1.0
ND1 A:HIS330 2.9 30.1 1.0
NZ A:LYS144 3.1 36.0 1.0
CE1 A:HIS330 3.4 30.2 1.0
C11 A:S77402 3.5 49.9 1.0
CE A:LYS144 3.5 35.8 1.0
C12 A:S77402 3.6 51.7 1.0
CD A:LYS144 4.0 35.1 1.0
C5 A:S77402 4.1 48.1 1.0
CG A:HIS330 4.2 30.7 1.0
CZ2 A:TRP329 4.2 25.5 1.0
CH2 A:TRP329 4.3 25.5 1.0
NE2 A:HIS330 4.7 30.0 1.0
CB A:HIS330 4.8 31.4 1.0
O A:HOH539 4.8 32.7 1.0

Fluorine binding site 2 out of 3 in 9fxi

Go back to Fluorine Binding Sites List in 9fxi
Fluorine binding site 2 out of 3 in the Crystal Structure of Cobalt(II)-Substituted Double Mutant Y115E Y117E Human Glutaminyl Cyclase 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 Cobalt(II)-Substituted Double Mutant Y115E Y117E Human Glutaminyl Cyclase in Complex with SEN177 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:39.1
occ:1.00
 F B:S77401 0.0 39.1 1.0
C16 B:S77401 1.4 37.3 1.0
N6 B:S77401 2.2 37.2 1.0
C17 B:S77401 2.3 37.8 1.0
CE B:LYS144 3.2 26.5 1.0
ND1 B:HIS330 3.2 27.3 1.0
C11 B:S77401 3.5 36.0 1.0
CE1 B:HIS330 3.5 26.6 1.0
C12 B:S77401 3.6 37.1 1.0
CD B:LYS144 3.8 27.8 1.0
C5 B:S77401 4.0 36.2 1.0
O B:HOH528 4.1 17.0 1.0
NZ B:LYS144 4.2 24.1 1.0
CH2 B:TRP329 4.3 27.0 1.0
CZ2 B:TRP329 4.5 26.4 1.0
CG B:HIS330 4.5 26.8 1.0
NE2 B:HIS330 4.8 25.9 1.0

Fluorine binding site 3 out of 3 in 9fxi

Go back to Fluorine Binding Sites List in 9fxi
Fluorine binding site 3 out of 3 in the Crystal Structure of Cobalt(II)-Substituted Double Mutant Y115E Y117E Human Glutaminyl Cyclase 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 Cobalt(II)-Substituted Double Mutant Y115E Y117E Human Glutaminyl Cyclase in Complex with SEN177 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F402

b:51.9
occ:1.00
 F C:S77402 0.0 51.9 1.0
C16 C:S77402 1.4 46.5 1.0
N6 C:S77402 2.2 45.9 1.0
C17 C:S77402 2.3 44.7 1.0
NZ C:LYS144 3.2 29.0 1.0
ND1 C:HIS330 3.3 25.2 1.0
CE C:LYS144 3.4 27.6 1.0
C11 C:S77402 3.5 41.6 1.0
CE1 C:HIS330 3.5 25.4 1.0
C12 C:S77402 3.6 43.2 1.0
C5 C:S77402 4.0 40.7 1.0
CD C:LYS144 4.1 27.0 1.0
CZ2 C:TRP329 4.4 23.9 1.0
CH2 C:TRP329 4.4 23.5 1.0
CG C:HIS330 4.6 25.7 1.0
O C:HOH526 4.6 5.8 1.0
NE2 C:HIS330 4.9 25.7 1.0

Reference:

G.Tassone, C.Pozzi, S.Mangani. Metal Ion Binding to Human Glutaminyl Cyclase: A Structural Perspective. Int J Mol Sci V. 25 2024.
ISSN: ESSN 1422-0067
PubMed: 39125848
DOI: 10.3390/IJMS25158279
Page generated: Sat Sep 28 20:44:01 2024

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