Fluorine in PDB 7qmq: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 18)

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 18)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 18):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 18), PDB code: 7qmq 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) 40.04 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.768, 73.949, 53.402, 90, 109.61, 90
R / Rfree (%) 20.7 / 23.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 18) (pdb code 7qmq). 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 18), PDB code: 7qmq:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7qmq

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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 18)


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

b:59.0
occ:0.65
 F08 A:U1H2601 0.0 59.0 0.7
C07 A:U1H2601 1.4 58.4 0.7
F10 A:U1H2601 2.2 60.4 0.7
F09 A:U1H2601 2.2 57.3 0.7
C06 A:U1H2601 2.4 53.5 0.7
C05 A:U1H2601 2.8 50.8 0.7
CG2 A:ILE302 3.2 47.8 1.0
C11 A:U1H2601 3.5 53.9 0.7
CD1 A:ILE304 3.6 45.0 1.0
CG2 A:ILE300 4.1 46.7 1.0
C04 A:U1H2601 4.2 47.9 0.7
CG1 A:ILE304 4.2 37.8 1.0
C1 A:DMS2604 4.5 59.7 0.7
CD1 A:ILE217 4.5 36.0 1.0
CB A:ILE302 4.6 43.0 1.0
C12 A:U1H2601 4.6 50.9 0.7
C03 A:U1H2601 4.9 46.4 0.7

Fluorine binding site 2 out of 6 in 7qmq

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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 18)


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

b:57.3
occ:0.65
 F09 A:U1H2601 0.0 57.3 0.7
C07 A:U1H2601 1.4 58.4 0.7
F08 A:U1H2601 2.2 59.0 0.7
F10 A:U1H2601 2.2 60.4 0.7
C06 A:U1H2601 2.4 53.5 0.7
C11 A:U1H2601 2.7 53.9 0.7
C1 A:DMS2604 3.2 59.7 0.7
CA A:GLY80 3.4 63.1 1.0
C05 A:U1H2601 3.6 50.8 0.7
CG2 A:ILE300 3.8 46.7 1.0
C12 A:U1H2601 4.1 50.9 0.7
N A:GLY80 4.1 60.5 1.0
CD1 A:ILE304 4.3 45.0 1.0
C A:GLY80 4.3 65.4 1.0
O A:GLY80 4.6 65.3 1.0
S A:DMS2604 4.7 68.6 0.7
C04 A:U1H2601 4.8 47.9 0.7
CG2 A:ILE302 4.8 47.8 1.0
C03 A:U1H2601 4.9 46.4 0.7

Fluorine binding site 3 out of 6 in 7qmq

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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 18)


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

b:60.4
occ:0.65
 F10 A:U1H2601 0.0 60.4 0.7
C07 A:U1H2601 1.4 58.4 0.7
F08 A:U1H2601 2.2 59.0 0.7
F09 A:U1H2601 2.2 57.3 0.7
C06 A:U1H2601 2.4 53.5 0.7
C05 A:U1H2601 3.0 50.8 0.7
C11 A:U1H2601 3.4 53.9 0.7
C1 A:DMS2605 3.9 52.6 0.7
C04 A:U1H2601 4.3 47.9 0.7
CA A:GLY80 4.5 63.1 1.0
CZ A:PHE194 4.5 44.3 1.0
C12 A:U1H2601 4.5 50.9 0.7
CG2 A:ILE302 4.6 47.8 1.0
N A:GLY80 4.8 60.5 1.0
C03 A:U1H2601 4.9 46.4 0.7

Fluorine binding site 4 out of 6 in 7qmq

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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 18)


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

b:57.4
occ:0.67
 F08 A:U1H2606 0.0 57.4 0.7
C07 A:U1H2606 1.4 55.5 0.7
F10 A:U1H2606 2.2 54.4 0.7
F09 A:U1H2606 2.2 54.9 0.7
C06 A:U1H2606 2.4 50.5 0.7
C05 A:U1H2606 2.8 48.5 0.7
OD2 A:ASP119 3.2 60.7 1.0
C11 A:U1H2606 3.5 52.2 0.7
C04 A:U1H2606 4.2 46.0 0.7
C1 A:DMS2603 4.2 43.6 0.6
CG A:ASP119 4.4 58.7 1.0
C2 A:DMS2603 4.5 55.5 0.6
CD1 A:ILE122 4.7 40.1 1.0
C12 A:U1H2606 4.7 50.3 0.7
C03 A:U1H2606 4.9 47.2 0.7
S A:DMS2603 4.9 47.4 0.6
O A:HOH2794 4.9 60.6 1.0

Fluorine binding site 5 out of 6 in 7qmq

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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 18)


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

b:54.9
occ:0.67
 F09 A:U1H2606 0.0 54.9 0.7
C07 A:U1H2606 1.4 55.5 0.7
F10 A:U1H2606 2.2 54.4 0.7
F08 A:U1H2606 2.2 57.4 0.7
C06 A:U1H2606 2.4 50.5 0.7
C11 A:U1H2606 2.7 52.2 0.7
OG A:SER115 3.5 54.2 1.0
OG A:SER83 3.6 62.9 1.0
C05 A:U1H2606 3.6 48.5 0.7
CB A:SER115 3.7 54.5 1.0
OD2 A:ASP81 3.9 64.3 1.0
C12 A:U1H2606 4.1 50.3 0.7
OD2 A:ASP119 4.2 60.7 1.0
O A:SER115 4.2 51.7 1.0
C A:SER115 4.4 52.7 1.0
CE1 A:PHE116 4.5 46.5 1.0
C2 A:DMS2603 4.5 55.5 0.6
O A:HOH2794 4.6 60.6 1.0
CD1 A:PHE116 4.6 48.6 1.0
CA A:SER115 4.7 54.7 1.0
CB A:SER83 4.7 58.8 1.0
C04 A:U1H2606 4.7 46.0 0.7
N A:PHE116 4.8 51.6 1.0
CZ A:PHE116 4.9 50.0 1.0
C03 A:U1H2606 4.9 47.2 0.7
CG A:ASP81 5.0 63.9 1.0

Fluorine binding site 6 out of 6 in 7qmq

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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 18)


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

b:54.4
occ:0.67
 F10 A:U1H2606 0.0 54.4 0.7
C07 A:U1H2606 1.4 55.5 0.7
F08 A:U1H2606 2.2 57.4 0.7
F09 A:U1H2606 2.2 54.9 0.7
C06 A:U1H2606 2.4 50.5 0.7
C05 A:U1H2606 3.1 48.5 0.7
CD1 A:PHE116 3.3 48.6 1.0
CE1 A:PHE116 3.3 46.5 1.0
C11 A:U1H2606 3.3 52.2 0.7
OD2 A:ASP119 3.5 60.7 1.0
O A:SER115 4.1 51.7 1.0
CG A:PHE116 4.2 48.6 1.0
CZ A:PHE116 4.3 50.0 1.0
C04 A:U1H2606 4.3 46.0 0.7
CG A:ASP119 4.3 58.7 1.0
CA A:PHE116 4.4 49.7 1.0
C A:SER115 4.5 52.7 1.0
CD1 A:ILE122 4.5 40.1 1.0
CB A:ASP119 4.5 52.3 1.0
C12 A:U1H2606 4.5 50.3 0.7
O A:HOH2798 4.5 43.9 1.0
N A:PHE116 4.6 51.6 1.0
OG A:SER115 4.7 54.2 1.0
CB A:PHE116 4.9 48.9 1.0
C03 A:U1H2606 4.9 47.2 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 11:39:49 2024

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