Fluorine in PDB 7mfh: Crystal Structure of Bio-32546 Bound Mouse Autotaxin

Enzymatic activity of Crystal Structure of Bio-32546 Bound Mouse Autotaxin

All present enzymatic activity of Crystal Structure of Bio-32546 Bound Mouse Autotaxin:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Bio-32546 Bound Mouse Autotaxin, PDB code: 7mfh was solved by J.V.Chodaparambil, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.13 / 2.30
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 61.02, 61.62, 67.32, 89.07, 74.2, 79.88
R / Rfree (%) 21.5 / 26.8

Other elements in 7mfh:

The structure of Crystal Structure of Bio-32546 Bound Mouse Autotaxin also contains other interesting chemical elements:

Iodine (I) 1 atom
Zinc (Zn) 7 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Bio-32546 Bound Mouse Autotaxin (pdb code 7mfh). 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 Bio-32546 Bound Mouse Autotaxin, PDB code: 7mfh:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7mfh

Go back to Fluorine Binding Sites List in 7mfh
Fluorine binding site 1 out of 6 in the Crystal Structure of Bio-32546 Bound Mouse Autotaxin


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 Bio-32546 Bound Mouse Autotaxin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:41.8
occ:1.00
 F1 A:ZF7901 0.0 41.8 1.0
C20 A:ZF7901 1.3 45.9 1.0
F3 A:ZF7901 2.1 40.4 1.0
F2 A:ZF7901 2.1 38.6 1.0
O3 A:ZF7901 2.3 44.4 1.0
C19 A:ZF7901 2.4 43.9 1.0
C21 A:ZF7901 2.7 43.1 1.0
O A:LEU213 3.2 42.9 1.0
C22 A:ZF7901 3.5 47.3 1.0
C27 A:ZF7901 3.6 38.3 1.0
C A:LEU213 3.6 42.7 1.0
C18 A:ZF7901 3.7 46.9 1.0
C28 A:ZF7901 3.8 38.5 1.0
CB A:ALA217 3.8 43.3 1.0
CB A:LEU213 4.0 41.8 1.0
N A:TYR214 4.0 40.5 1.0
C24 A:ZF7901 4.0 51.9 1.0
CA A:TYR214 4.1 40.2 1.0
C1 A:ZF7901 4.1 39.9 1.0
F5 A:ZF7901 4.2 52.0 1.0
CZ3 A:TRP260 4.2 48.8 1.0
CH2 A:TRP260 4.2 37.7 1.0
C23 A:ZF7901 4.2 56.8 1.0
C17 A:ZF7901 4.3 41.8 1.0
CA A:LEU213 4.3 45.8 1.0
C25 A:ZF7901 4.3 47.6 1.0
CD1 A:TYR214 4.3 39.4 1.0
C3 A:ZF7901 4.8 51.4 1.0
CE1 A:PHE274 4.8 51.3 1.0
CB A:TYR214 4.9 38.4 1.0
C26 A:ZF7901 4.9 51.0 1.0
C2 A:ZF7901 5.0 37.2 1.0

Fluorine binding site 2 out of 6 in 7mfh

Go back to Fluorine Binding Sites List in 7mfh
Fluorine binding site 2 out of 6 in the Crystal Structure of Bio-32546 Bound Mouse Autotaxin


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 Bio-32546 Bound Mouse Autotaxin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:38.6
occ:1.00
 F2 A:ZF7901 0.0 38.6 1.0
C20 A:ZF7901 1.3 45.9 1.0
F1 A:ZF7901 2.1 41.8 1.0
F3 A:ZF7901 2.1 40.4 1.0
C19 A:ZF7901 2.4 43.9 1.0
C18 A:ZF7901 3.1 46.9 1.0
C17 A:ZF7901 3.2 41.8 1.0
C21 A:ZF7901 3.4 43.1 1.0
O3 A:ZF7901 3.6 44.4 1.0
N A:TYR214 3.6 40.5 1.0
CZ3 A:TRP254 3.7 45.7 1.0
CB A:LEU213 3.7 41.8 1.0
C A:LEU213 3.8 42.7 1.0
CA A:TYR214 3.8 40.2 1.0
CD1 A:TYR214 3.9 39.4 1.0
CB A:TYR214 4.0 38.4 1.0
O A:LEU213 4.1 42.9 1.0
CH2 A:TRP254 4.2 42.0 1.0
CD1 A:PHE210 4.3 35.4 1.0
CG A:TYR214 4.4 36.4 1.0
CA A:LEU213 4.4 45.8 1.0
C3 A:ZF7901 4.4 51.4 1.0
C6 A:ZF7901 4.5 54.6 1.0
CE3 A:TRP254 4.6 36.5 1.0
O A:PHE210 4.6 37.6 1.0
C1 A:ZF7901 4.6 39.9 1.0
CE1 A:PHE210 4.6 48.1 1.0
CD1 A:LEU213 4.8 56.9 1.0
CG A:LEU213 4.9 51.7 1.0
CE1 A:TYR214 4.9 36.9 1.0
C2 A:ZF7901 5.0 37.2 1.0

Fluorine binding site 3 out of 6 in 7mfh

Go back to Fluorine Binding Sites List in 7mfh
Fluorine binding site 3 out of 6 in the Crystal Structure of Bio-32546 Bound Mouse Autotaxin


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 Bio-32546 Bound Mouse Autotaxin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:40.4
occ:1.00
 F3 A:ZF7901 0.0 40.4 1.0
C20 A:ZF7901 1.3 45.9 1.0
F1 A:ZF7901 2.1 41.8 1.0
F2 A:ZF7901 2.1 38.6 1.0
C19 A:ZF7901 2.4 43.9 1.0
C17 A:ZF7901 2.9 41.8 1.0
C18 A:ZF7901 2.9 46.9 1.0
CH2 A:TRP260 3.2 37.7 1.0
C21 A:ZF7901 3.5 43.1 1.0
CZ A:PHE274 3.7 52.4 1.0
CZ3 A:TRP260 3.8 48.8 1.0
O3 A:ZF7901 3.8 44.4 1.0
CE1 A:PHE274 3.8 51.3 1.0
CD1 A:TYR214 4.0 39.4 1.0
C10 A:ZF7901 4.1 35.8 1.0
CZ2 A:TRP260 4.1 39.7 1.0
C6 A:ZF7901 4.2 54.6 1.0
C3 A:ZF7901 4.3 51.4 1.0
C9 A:ZF7901 4.5 45.7 1.0
CZ3 A:TRP254 4.5 45.7 1.0
CE1 A:TYR214 4.5 36.9 1.0
C1 A:ZF7901 4.7 39.9 1.0
CB A:ALA217 4.8 43.3 1.0
CE2 A:PHE274 4.8 54.6 1.0
C7 A:ZF7901 4.8 48.8 1.0
CE3 A:TRP254 4.9 36.5 1.0
CD1 A:PHE274 5.0 49.0 1.0
C2 A:ZF7901 5.0 37.2 1.0

Fluorine binding site 4 out of 6 in 7mfh

Go back to Fluorine Binding Sites List in 7mfh
Fluorine binding site 4 out of 6 in the Crystal Structure of Bio-32546 Bound Mouse Autotaxin


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 Bio-32546 Bound Mouse Autotaxin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:47.0
occ:1.00
 F4 A:ZF7901 0.0 47.0 1.0
C26 A:ZF7901 1.3 51.0 1.0
F5 A:ZF7901 2.1 52.0 1.0
F6 A:ZF7901 2.1 49.8 1.0
C25 A:ZF7901 2.4 47.6 1.0
C24 A:ZF7901 3.0 51.9 1.0
CD1 A:ILE167 3.6 48.2 1.0
C27 A:ZF7901 3.7 38.3 1.0
CE2 A:PHE273 3.8 39.7 1.0
CD2 A:LEU259 3.9 52.1 1.0
CD2 A:PHE273 4.1 54.3 1.0
C23 A:ZF7901 4.4 56.8 1.0
CB A:ALA304 4.4 40.8 1.0
CG1 A:ILE167 4.5 36.5 1.0
CZ A:PHE273 4.5 47.8 1.0
CB A:LEU259 4.5 32.7 1.0
CB A:ILE167 4.6 44.7 1.0
CE3 A:TRP260 4.6 48.0 1.0
CG2 A:ILE167 4.6 40.3 1.0
CG A:LEU259 4.7 45.8 1.0
CZ3 A:TRP260 4.8 48.8 1.0
C28 A:ZF7901 4.9 38.5 1.0

Fluorine binding site 5 out of 6 in 7mfh

Go back to Fluorine Binding Sites List in 7mfh
Fluorine binding site 5 out of 6 in the Crystal Structure of Bio-32546 Bound Mouse Autotaxin


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 Bio-32546 Bound Mouse Autotaxin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:52.0
occ:1.00
 F5 A:ZF7901 0.0 52.0 1.0
C26 A:ZF7901 1.3 51.0 1.0
F4 A:ZF7901 2.1 47.0 1.0
F6 A:ZF7901 2.1 49.8 1.0
C25 A:ZF7901 2.4 47.6 1.0
C24 A:ZF7901 2.9 51.9 1.0
C27 A:ZF7901 3.0 38.3 1.0
CZ3 A:TRP260 3.1 48.8 1.0
CB A:ALA217 3.2 43.3 1.0
CE3 A:TRP260 3.5 48.0 1.0
CA A:ALA217 3.7 43.1 1.0
F1 A:ZF7901 4.2 41.8 1.0
C23 A:ZF7901 4.3 56.8 1.0
CH2 A:TRP260 4.4 37.7 1.0
C28 A:ZF7901 4.4 38.5 1.0
CB A:LEU259 4.4 32.7 1.0
N A:ALA217 4.5 42.4 1.0
CE2 A:PHE273 4.6 39.7 1.0
CD2 A:PHE273 4.7 54.3 1.0
O3 A:ZF7901 4.7 44.4 1.0
C22 A:ZF7901 4.7 47.3 1.0
CD2 A:TRP260 4.8 37.8 1.0
C A:ALA217 4.8 43.9 1.0
N A:LEU259 4.8 43.5 1.0
CD2 A:LEU259 4.9 52.1 1.0
O A:ALA217 4.9 41.8 1.0

Fluorine binding site 6 out of 6 in 7mfh

Go back to Fluorine Binding Sites List in 7mfh
Fluorine binding site 6 out of 6 in the Crystal Structure of Bio-32546 Bound Mouse Autotaxin


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 Bio-32546 Bound Mouse Autotaxin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:49.8
occ:1.00
 F6 A:ZF7901 0.0 49.8 1.0
C26 A:ZF7901 1.3 51.0 1.0
F4 A:ZF7901 2.1 47.0 1.0
F5 A:ZF7901 2.1 52.0 1.0
C25 A:ZF7901 2.4 47.6 1.0
C27 A:ZF7901 2.9 38.3 1.0
CA A:ALA217 3.5 43.1 1.0
C24 A:ZF7901 3.7 51.9 1.0
CE A:MET512 3.9 42.1 1.0
CB A:ALA217 3.9 43.3 1.0
CD2 A:LEU259 4.0 52.1 1.0
N A:ALA217 4.0 42.4 1.0
O A:LEU216 4.1 46.5 1.0
SD A:MET512 4.2 48.8 1.0
C A:LEU216 4.2 47.0 1.0
CB A:LEU259 4.3 32.7 1.0
C28 A:ZF7901 4.3 38.5 1.0
CD1 A:ILE167 4.5 48.2 1.0
C A:ALA217 4.7 43.9 1.0
CG A:LEU259 4.8 45.8 1.0
O A:ALA217 4.8 41.8 1.0
CG2 A:ILE167 4.9 40.3 1.0
C23 A:ZF7901 4.9 56.8 1.0
CB A:LEU216 5.0 36.9 1.0

Reference:

B.Ma, L.Zhang, L.Sun, Z.Xin, G.Kumaravel, D.Marcotte, J.V.Chodaparambil, Q.Wang, A.Wehr, J.Jing, V.S.Hong, T.Wang, C.Huang, Z.Shao, S.Mi. Discovery of Potent Selective Nonzinc Binding Autotaxin Inhibitor Bio-32546. Acs Med.Chem.Lett. V. 12 1124 2021.
ISSN: ISSN 1948-5875
PubMed: 34267882
DOI: 10.1021/ACSMEDCHEMLETT.1C00211
Page generated: Fri Aug 2 09:29:02 2024

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