Fluorine in PDB 7qmp: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17)

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17), PDB code: 7qmp was solved by C.Y.Huang, S.Aumonier, M.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.00 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.794, 74, 53.499, 90, 109.7, 90
R / Rfree (%) 20.7 / 24.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17) (pdb code 7qmp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17), PDB code: 7qmp:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7qmp

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Fluorine binding site 1 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:52.7
occ:0.68
 F08 A:U1H2601 0.0 52.7 0.7
C07 A:U1H2601 1.4 51.1 0.7
F10 A:U1H2601 2.2 51.0 0.7
F09 A:U1H2601 2.2 47.5 0.7
C06 A:U1H2601 2.4 41.6 0.7
C05 A:U1H2601 2.9 43.4 0.7
CG2 A:ILE302 3.2 38.6 1.0
C11 A:U1H2601 3.5 43.0 0.7
CD1 A:ILE304 3.6 34.1 1.0
CG1 A:ILE304 4.1 28.8 1.0
CG2 A:ILE300 4.1 39.5 1.0
C04 A:U1H2601 4.2 39.1 0.7
CD1 A:ILE217 4.5 27.7 1.0
C1 A:DMS2604 4.5 51.0 0.6
C12 A:U1H2601 4.6 40.7 0.7
CB A:ILE302 4.7 33.5 1.0
C03 A:U1H2601 4.9 40.1 0.7

Fluorine binding site 2 out of 6 in 7qmp

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Fluorine binding site 2 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:47.5
occ:0.68
 F09 A:U1H2601 0.0 47.5 0.7
C07 A:U1H2601 1.4 51.1 0.7
F08 A:U1H2601 2.2 52.7 0.7
F10 A:U1H2601 2.2 51.0 0.7
C06 A:U1H2601 2.4 41.6 0.7
C11 A:U1H2601 2.7 43.0 0.7
C1 A:DMS2604 3.3 51.0 0.6
CA A:GLY80 3.4 52.4 1.0
C05 A:U1H2601 3.6 43.4 0.7
CG2 A:ILE300 4.0 39.5 1.0
C12 A:U1H2601 4.1 40.7 0.7
N A:GLY80 4.2 51.0 1.0
CD1 A:ILE304 4.3 34.1 1.0
C A:GLY80 4.3 55.1 1.0
O A:GLY80 4.6 57.6 1.0
C04 A:U1H2601 4.8 39.1 0.7
S A:DMS2604 4.8 60.2 0.6
CG2 A:ILE302 4.8 38.6 1.0
C03 A:U1H2601 4.9 40.1 0.7

Fluorine binding site 3 out of 6 in 7qmp

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Fluorine binding site 3 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:51.0
occ:0.68
 F10 A:U1H2601 0.0 51.0 0.7
C07 A:U1H2601 1.4 51.1 0.7
F08 A:U1H2601 2.2 52.7 0.7
F09 A:U1H2601 2.2 47.5 0.7
C06 A:U1H2601 2.3 41.6 0.7
C05 A:U1H2601 2.9 43.4 0.7
C11 A:U1H2601 3.4 43.0 0.7
C1 A:DMS2605 3.8 47.1 0.7
C04 A:U1H2601 4.2 39.1 0.7
CZ A:PHE194 4.4 38.3 1.0
C12 A:U1H2601 4.6 40.7 0.7
CA A:GLY80 4.6 52.4 1.0
CG2 A:ILE302 4.6 38.6 1.0
C03 A:U1H2601 4.9 40.1 0.7
N A:GLY80 4.9 51.0 1.0
CE2 A:PHE194 5.0 39.3 1.0

Fluorine binding site 4 out of 6 in 7qmp

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Fluorine binding site 4 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:49.7
occ:0.71
 F08 A:U1H2606 0.0 49.7 0.7
C07 A:U1H2606 1.4 49.1 0.7
F10 A:U1H2606 2.2 49.2 0.7
F09 A:U1H2606 2.2 49.5 0.7
C06 A:U1H2606 2.4 40.8 0.7
C05 A:U1H2606 2.8 44.1 0.7
OD2 A:ASP119 3.2 52.9 1.0
C11 A:U1H2606 3.5 42.5 0.7
C04 A:U1H2606 4.1 37.6 0.7
C1 A:DMS2603 4.2 34.8 0.6
CG A:ASP119 4.3 51.7 1.0
CD1 A:ILE122 4.5 31.5 1.0
C12 A:U1H2606 4.7 41.5 0.7
C2 A:DMS2603 4.7 47.5 0.6
C03 A:U1H2606 4.9 38.2 0.7

Fluorine binding site 5 out of 6 in 7qmp

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Fluorine binding site 5 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:49.5
occ:0.71
 F09 A:U1H2606 0.0 49.5 0.7
C07 A:U1H2606 1.4 49.1 0.7
F10 A:U1H2606 2.2 49.2 0.7
F08 A:U1H2606 2.2 49.7 0.7
C06 A:U1H2606 2.4 40.8 0.7
C11 A:U1H2606 2.7 42.5 0.7
C05 A:U1H2606 3.6 44.1 0.7
OG A:SER83 3.7 59.2 1.0
OD2 A:ASP81 3.8 54.9 1.0
CB A:SER115 3.8 45.2 1.0
OG A:SER115 3.9 46.8 1.0
C12 A:U1H2606 4.1 41.5 0.7
OD2 A:ASP119 4.1 52.9 1.0
C2 A:DMS2603 4.3 47.5 0.6
O A:SER115 4.4 41.2 1.0
C A:SER115 4.6 45.2 1.0
O A:HOH2777 4.6 49.5 1.0
CE1 A:PHE116 4.6 39.9 1.0
C04 A:U1H2606 4.7 37.6 0.7
CA A:SER115 4.8 44.2 1.0
CD1 A:PHE116 4.8 33.6 1.0
CG A:ASP81 4.8 58.5 1.0
CB A:SER83 4.8 46.5 1.0
C03 A:U1H2606 4.9 38.2 0.7
C1 A:DMS2603 5.0 34.8 0.6

Fluorine binding site 6 out of 6 in 7qmp

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Fluorine binding site 6 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 17) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:49.2
occ:0.71
 F10 A:U1H2606 0.0 49.2 0.7
C07 A:U1H2606 1.4 49.1 0.7
F08 A:U1H2606 2.2 49.7 0.7
F09 A:U1H2606 2.2 49.5 0.7
C06 A:U1H2606 2.4 40.8 0.7
C05 A:U1H2606 3.1 44.1 0.7
CD1 A:PHE116 3.2 33.6 1.0
CE1 A:PHE116 3.2 39.9 1.0
C11 A:U1H2606 3.3 42.5 0.7
OD2 A:ASP119 3.5 52.9 1.0
O A:SER115 4.0 41.2 1.0
CG A:PHE116 4.1 38.5 1.0
CZ A:PHE116 4.2 39.8 1.0
CA A:PHE116 4.3 35.3 1.0
C A:SER115 4.3 45.2 1.0
C04 A:U1H2606 4.4 37.6 0.7
CG A:ASP119 4.5 51.7 1.0
N A:PHE116 4.5 42.0 1.0
C12 A:U1H2606 4.5 41.5 0.7
CB A:ASP119 4.6 42.8 1.0
CD1 A:ILE122 4.7 31.5 1.0
O A:HOH2770 4.7 32.0 1.0
OG A:SER115 4.7 46.8 1.0
CB A:SER115 4.8 45.2 1.0
CB A:PHE116 4.8 38.1 1.0
CD2 A:PHE116 4.9 39.2 1.0
OG A:SER83 4.9 59.2 1.0
CE2 A:PHE116 4.9 40.5 1.0
C03 A:U1H2606 5.0 38.2 0.7

Reference:

C.Y.Huang, S.Aumonier, S.Engilberge, D.Eris, K.M.L.Smith, F.Leonarski, J.A.Wojdyla, J.H.Beale, D.Buntschu, A.Pauluhn, M.E.Sharpe, A.Metz, V.Olieric, M.Wang. Probing Ligand Binding of Endothiapepsin By `Temperature-Resolved' Macromolecular Crystallography. Acta Crystallogr D Struct V. 78 964 2022BIOL.
ISSN: ISSN 2059-7983
PubMed: 35916221
DOI: 10.1107/S205979832200612X
Page generated: Fri Aug 2 11:39:47 2024

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