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Fluorine in PDB 5ohi: Crystal Structure of Autotaxin in Complex with Bi-2545

Enzymatic activity of Crystal Structure of Autotaxin in Complex with Bi-2545

All present enzymatic activity of Crystal Structure of Autotaxin in Complex with Bi-2545:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Autotaxin in Complex with Bi-2545, PDB code: 5ohi was solved by S.Hoerer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.82 / 1.66
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 61.057, 93.779, 75.695, 90.00, 94.91, 90.00
R / Rfree (%) 17 / 20

Other elements in 5ohi:

The structure of Crystal Structure of Autotaxin in Complex with Bi-2545 also contains other interesting chemical elements:

Potassium (K) 1 atom
Zinc (Zn) 2 atoms
Calcium (Ca) 2 atoms
Chlorine (Cl) 1 atom
Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Autotaxin in Complex with Bi-2545 (pdb code 5ohi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Autotaxin in Complex with Bi-2545, PDB code: 5ohi:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5ohi

Go back to Fluorine Binding Sites List in 5ohi
Fluorine binding site 1 out of 6 in the Crystal Structure of Autotaxin in Complex with Bi-2545


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 Autotaxin in Complex with Bi-2545 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F920

b:40.4
occ:1.00
 F33 A:9V8920 0.0 40.4 1.0
C32 A:9V8920 1.3 39.7 1.0
F35 A:9V8920 2.1 39.3 1.0
F34 A:9V8920 2.1 41.5 1.0
C16 A:9V8920 2.4 35.6 1.0
C20 A:9V8920 2.9 34.0 1.0
CG2 A:ILE167 3.4 23.6 1.0
C17 A:9V8920 3.5 33.9 1.0
CE2 A:PHE273 3.6 32.4 1.0
CD2 A:PHE273 3.8 30.3 1.0
CB A:ILE167 4.1 23.8 1.0
C15 A:9V8920 4.2 34.8 1.0
CD1 A:ILE167 4.3 29.3 1.0
CB A:ALA304 4.5 22.9 1.0
C18 A:9V8920 4.6 35.1 1.0
CG1 A:ILE167 4.7 24.5 1.0
CB A:SER169 4.7 25.6 1.0
OG A:SER169 4.8 36.5 1.0
CZ A:PHE273 4.8 30.7 1.0
C19 A:9V8920 4.9 34.9 1.0

Fluorine binding site 2 out of 6 in 5ohi

Go back to Fluorine Binding Sites List in 5ohi
Fluorine binding site 2 out of 6 in the Crystal Structure of Autotaxin in Complex with Bi-2545


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 Autotaxin in Complex with Bi-2545 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F920

b:41.5
occ:1.00
 F34 A:9V8920 0.0 41.5 1.0
C32 A:9V8920 1.3 39.7 1.0
F35 A:9V8920 2.1 39.3 1.0
F33 A:9V8920 2.1 40.4 1.0
C16 A:9V8920 2.4 35.6 1.0
C20 A:9V8920 3.0 34.0 1.0
C17 A:9V8920 3.4 33.9 1.0
CD1 A:LEU216 3.7 23.2 1.0
CB A:LEU216 3.8 18.4 1.0
CD2 A:LEU213 3.9 21.6 1.0
CB A:SER169 4.0 25.6 1.0
CG2 A:ILE167 4.2 23.6 1.0
C15 A:9V8920 4.3 34.8 1.0
O A:LEU213 4.3 22.2 1.0
CG A:LEU216 4.4 23.9 1.0
OG A:SER169 4.4 36.5 1.0
C18 A:9V8920 4.6 35.1 1.0
CA A:LEU213 4.7 19.0 1.0
CG1 A:VAL356 4.8 22.3 1.0
CB A:LEU213 4.9 19.1 1.0
C19 A:9V8920 4.9 34.9 1.0

Fluorine binding site 3 out of 6 in 5ohi

Go back to Fluorine Binding Sites List in 5ohi
Fluorine binding site 3 out of 6 in the Crystal Structure of Autotaxin in Complex with Bi-2545


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 Autotaxin in Complex with Bi-2545 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F920

b:39.3
occ:1.00
 F35 A:9V8920 0.0 39.3 1.0
C32 A:9V8920 1.3 39.7 1.0
F34 A:9V8920 2.1 41.5 1.0
F33 A:9V8920 2.1 40.4 1.0
C16 A:9V8920 2.4 35.6 1.0
C17 A:9V8920 2.7 33.9 1.0
CB A:LEU216 3.6 18.4 1.0
N A:ALA217 3.6 19.9 1.0
O A:LEU213 3.6 22.2 1.0
C20 A:9V8920 3.6 34.0 1.0
CB A:ALA217 3.9 20.9 1.0
CA A:ALA217 3.9 20.0 1.0
C A:LEU216 4.0 22.3 1.0
C18 A:9V8920 4.1 35.1 1.0
CE2 A:PHE273 4.4 32.4 1.0
CA A:LEU216 4.4 18.0 1.0
CD2 A:PHE273 4.5 30.3 1.0
O A:LEU216 4.5 21.4 1.0
C A:LEU213 4.7 21.4 1.0
F37 A:9V8920 4.7 39.7 1.0
CD1 A:LEU216 4.7 23.2 1.0
CG A:LEU216 4.8 23.9 1.0
C15 A:9V8920 4.8 34.8 1.0
CG2 A:ILE167 4.9 23.6 1.0
C19 A:9V8920 5.0 34.9 1.0

Fluorine binding site 4 out of 6 in 5ohi

Go back to Fluorine Binding Sites List in 5ohi
Fluorine binding site 4 out of 6 in the Crystal Structure of Autotaxin in Complex with Bi-2545


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Autotaxin in Complex with Bi-2545 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F920

b:39.7
occ:1.00
 F37 A:9V8920 0.0 39.7 1.0
C36 A:9V8920 1.3 38.2 1.0
F38 A:9V8920 2.1 40.8 1.0
F39 A:9V8920 2.1 35.3 1.0
C18 A:9V8920 2.4 35.1 1.0
C17 A:9V8920 2.7 33.9 1.0
O A:LEU213 3.4 22.2 1.0
CD1 A:TYR214 3.4 22.9 1.0
CB A:ALA217 3.4 20.9 1.0
CH2 A:TRP260 3.5 25.3 1.0
CA A:TYR214 3.6 18.0 1.0
C19 A:9V8920 3.6 34.9 1.0
CZ3 A:TRP260 3.7 24.6 1.0
C A:LEU213 3.7 21.4 1.0
N A:TYR214 3.8 18.1 1.0
C16 A:9V8920 4.1 35.6 1.0
CB A:TYR214 4.2 18.7 1.0
CE1 A:TYR214 4.2 22.8 1.0
CG A:TYR214 4.2 20.4 1.0
CB A:LEU213 4.5 19.1 1.0
C A:TYR214 4.7 20.6 1.0
F35 A:9V8920 4.7 39.3 1.0
CA A:LEU213 4.7 19.0 1.0
CZ2 A:TRP260 4.7 26.4 1.0
C15 A:9V8920 4.8 34.8 1.0
O A:TYR214 4.8 19.5 1.0
CA A:ALA217 4.8 20.0 1.0
C20 A:9V8920 4.9 34.0 1.0
N A:ALA217 5.0 19.9 1.0

Fluorine binding site 5 out of 6 in 5ohi

Go back to Fluorine Binding Sites List in 5ohi
Fluorine binding site 5 out of 6 in the Crystal Structure of Autotaxin in Complex with Bi-2545


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Autotaxin in Complex with Bi-2545 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F920

b:40.8
occ:1.00
 F38 A:9V8920 0.0 40.8 1.0
C36 A:9V8920 1.3 38.2 1.0
F37 A:9V8920 2.1 39.7 1.0
F39 A:9V8920 2.1 35.3 1.0
C18 A:9V8920 2.4 35.1 1.0
C19 A:9V8920 3.0 34.9 1.0
C17 A:9V8920 3.3 33.9 1.0
CB A:LEU213 3.4 19.1 1.0
C A:LEU213 3.7 21.4 1.0
N A:TYR214 3.7 18.1 1.0
O A:LEU213 4.0 22.2 1.0
CA A:TYR214 4.1 18.0 1.0
CA A:LEU213 4.2 19.0 1.0
C15 A:9V8920 4.3 34.8 1.0
CB A:TYR214 4.3 18.7 1.0
CD1 A:TYR214 4.4 22.9 1.0
CD1 A:LEU213 4.5 24.5 1.0
CZ3 A:TRP254 4.5 27.4 1.0
C16 A:9V8920 4.5 35.6 1.0
CG A:LEU213 4.5 22.9 1.0
CG A:TYR214 4.8 20.4 1.0
CH2 A:TRP254 4.9 28.1 1.0
O A:PHE210 4.9 21.1 1.0
C20 A:9V8920 4.9 34.0 1.0
CH2 A:TRP260 5.0 25.3 1.0

Fluorine binding site 6 out of 6 in 5ohi

Go back to Fluorine Binding Sites List in 5ohi
Fluorine binding site 6 out of 6 in the Crystal Structure of Autotaxin in Complex with Bi-2545


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Autotaxin in Complex with Bi-2545 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F920

b:35.3
occ:1.00
 F39 A:9V8920 0.0 35.3 1.0
C36 A:9V8920 1.3 38.2 1.0
F37 A:9V8920 2.1 39.7 1.0
F38 A:9V8920 2.1 40.8 1.0
C18 A:9V8920 2.4 35.1 1.0
C19 A:9V8920 2.9 34.9 1.0
CH2 A:TRP260 3.3 25.3 1.0
C17 A:9V8920 3.5 33.9 1.0
CZ3 A:TRP260 3.8 24.6 1.0
CZ2 A:TRP260 4.2 26.4 1.0
C15 A:9V8920 4.3 34.8 1.0
O A:PHE273 4.3 36.3 1.0
CD1 A:TYR214 4.6 22.9 1.0
C16 A:9V8920 4.7 35.6 1.0
CB A:PHE273 4.8 30.3 1.0
CZ3 A:TRP254 4.9 27.4 1.0
C20 A:9V8920 5.0 34.0 1.0

Reference:

C.A.Kuttruff, M.Ferrara, T.Bretschneider, S.Hoerer, S.Handschuh, B.Nosse, H.Romig, P.Nicklin, G.J.Roth. Discovery of Bi-2545: A Novel Autotaxin Inhibitor That Significantly Reduces Lpa Levels in Vivo. Acs Med Chem Lett V. 8 1252 2017.
ISSN: ISSN 1948-5875
PubMed: 29259743
DOI: 10.1021/ACSMEDCHEMLETT.7B00312
Page generated: Thu Aug 1 12:24:09 2024

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