Fluorine in PDB 7qme: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 6)

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 6)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 6):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 6), PDB code: 7qme 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) 35.23 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.921, 74.048, 53.342, 90, 109.37, 90
R / Rfree (%) 19 / 22.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 6) (pdb code 7qme). 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 6), PDB code: 7qme:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7qme

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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 6)


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 6) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:67.8
occ:0.72
 F08 A:U1H2601 0.0 67.8 0.7
C07 A:U1H2601 1.4 68.0 0.7
F10 A:U1H2601 2.2 67.8 0.7
F09 A:U1H2601 2.2 67.3 0.7
C06 A:U1H2601 2.4 58.1 0.7
C05 A:U1H2601 2.9 55.1 0.7
CG2 A:ILE302 3.1 49.6 1.0
C11 A:U1H2601 3.5 59.8 0.7
CD1 A:ILE304 3.8 41.4 1.0
CG2 A:ILE300 4.1 53.2 1.0
C04 A:U1H2601 4.2 47.7 0.7
CG1 A:ILE304 4.4 34.0 1.0
C1 A:DMS2604 4.5 58.1 0.6
CD1 A:ILE217 4.6 34.7 1.0
CB A:ILE302 4.6 39.2 1.0
C12 A:U1H2601 4.7 53.9 0.7
C03 A:U1H2601 4.9 49.5 0.7

Fluorine binding site 2 out of 6 in 7qme

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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 6)


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 6) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:67.3
occ:0.72
 F09 A:U1H2601 0.0 67.3 0.7
C07 A:U1H2601 1.4 68.0 0.7
F08 A:U1H2601 2.2 67.8 0.7
F10 A:U1H2601 2.2 67.8 0.7
C06 A:U1H2601 2.4 58.1 0.7
C11 A:U1H2601 2.7 59.8 0.7
C1 A:DMS2604 3.1 58.1 0.6
CA A:GLY80 3.3 81.4 1.0
C05 A:U1H2601 3.6 55.1 0.7
CG2 A:ILE300 3.7 53.2 1.0
C12 A:U1H2601 4.1 53.9 0.7
N A:GLY80 4.1 80.9 1.0
C A:GLY80 4.2 82.4 1.0
CD1 A:ILE304 4.4 41.4 1.0
O A:GLY80 4.5 85.3 1.0
S A:DMS2604 4.7 62.5 0.6
CG2 A:ILE302 4.8 49.6 1.0
C04 A:U1H2601 4.8 47.7 0.7
C03 A:U1H2601 5.0 49.5 0.7

Fluorine binding site 3 out of 6 in 7qme

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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 6)


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 6) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:67.8
occ:0.72
 F10 A:U1H2601 0.0 67.8 0.7
C07 A:U1H2601 1.4 68.0 0.7
F08 A:U1H2601 2.2 67.8 0.7
F09 A:U1H2601 2.2 67.3 0.7
C06 A:U1H2601 2.3 58.1 0.7
C05 A:U1H2601 3.0 55.1 0.7
C11 A:U1H2601 3.3 59.8 0.7
C1 A:DMS2605 4.2 49.7 0.6
C04 A:U1H2601 4.2 47.7 0.7
CA A:GLY80 4.3 81.4 1.0
C12 A:U1H2601 4.5 53.9 0.7
CZ A:PHE194 4.6 46.9 1.0
N A:GLY80 4.7 80.9 1.0
CG2 A:ILE302 4.7 49.6 1.0
C03 A:U1H2601 4.9 49.5 0.7

Fluorine binding site 4 out of 6 in 7qme

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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 6)


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 6) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:67.5
occ:0.70
 F08 A:U1H2606 0.0 67.5 0.7
C07 A:U1H2606 1.4 69.9 0.7
F10 A:U1H2606 2.2 70.1 0.7
F09 A:U1H2606 2.2 69.0 0.7
C06 A:U1H2606 2.4 57.9 0.7
C05 A:U1H2606 2.8 57.1 0.7
OD2 A:ASP119 3.4 74.3 1.0
C11 A:U1H2606 3.5 62.3 0.7
C1 A:DMS2603 4.1 42.2 0.6
C04 A:U1H2606 4.2 57.8 0.7
CD1 A:ILE122 4.4 40.9 1.0
CG A:ASP119 4.5 75.3 1.0
C2 A:DMS2603 4.6 53.7 0.6
C12 A:U1H2606 4.7 62.0 0.7
O A:HOH2705 4.8 36.3 1.0
S A:DMS2603 4.9 46.4 0.6
C03 A:U1H2606 4.9 56.5 0.7

Fluorine binding site 5 out of 6 in 7qme

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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 6)


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 6) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:69.0
occ:0.70
 F09 A:U1H2606 0.0 69.0 0.7
C07 A:U1H2606 1.4 69.9 0.7
F08 A:U1H2606 2.2 67.5 0.7
F10 A:U1H2606 2.2 70.1 0.7
C06 A:U1H2606 2.3 57.9 0.7
C11 A:U1H2606 2.7 62.3 0.7
OG A:SER115 3.5 69.9 1.0
C05 A:U1H2606 3.6 57.1 0.7
OD2 A:ASP119 3.9 74.3 1.0
C12 A:U1H2606 4.1 62.0 0.7
CB A:SER115 4.1 69.1 1.0
OG A:SER83 4.2 80.8 1.0
OD2 A:ASP81 4.2 84.6 1.0
O A:SER115 4.2 61.5 1.0
C2 A:DMS2603 4.5 53.7 0.6
C A:SER115 4.5 66.3 1.0
CE1 A:PHE116 4.6 57.5 1.0
CD1 A:PHE116 4.7 56.3 1.0
C04 A:U1H2606 4.7 57.8 0.7
C03 A:U1H2606 4.9 56.5 0.7
CA A:SER115 5.0 72.8 1.0

Fluorine binding site 6 out of 6 in 7qme

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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 6)


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 6) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:70.1
occ:0.70
 F10 A:U1H2606 0.0 70.1 0.7
C07 A:U1H2606 1.4 69.9 0.7
F08 A:U1H2606 2.2 67.5 0.7
F09 A:U1H2606 2.2 69.0 0.7
C06 A:U1H2606 2.4 57.9 0.7
C05 A:U1H2606 3.1 57.1 0.7
C11 A:U1H2606 3.3 62.3 0.7
OD2 A:ASP119 3.4 74.3 1.0
CD1 A:PHE116 3.6 56.3 1.0
CE1 A:PHE116 3.6 57.5 1.0
CD1 A:ILE122 4.1 40.9 1.0
CG A:ASP119 4.3 75.3 1.0
C04 A:U1H2606 4.3 57.8 0.7
O A:SER115 4.3 61.5 1.0
CB A:ASP119 4.4 63.0 1.0
C12 A:U1H2606 4.5 62.0 0.7
O A:HOH2778 4.6 51.2 1.0
CZ A:PHE116 4.7 60.0 1.0
CG A:PHE116 4.7 58.0 1.0
OG A:SER115 4.8 69.9 1.0
CA A:PHE116 4.8 60.6 1.0
C A:SER115 4.9 66.3 1.0
C03 A:U1H2606 4.9 56.5 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 11:35:12 2024

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