Fluorine in PDB 7qmi: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 10)

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 10)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 10):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 10), PDB code: 7qmi 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) 35.26 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.86, 74.009, 53.458, 90, 109.59, 90
R / Rfree (%) 17.6 / 20.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 10) (pdb code 7qmi). 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 10), PDB code: 7qmi:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7qmi

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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 10)


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

b:59.6
occ:0.72
 F08 A:U1H2601 0.0 59.6 0.7
C07 A:U1H2601 1.4 61.1 0.7
F10 A:U1H2601 2.2 64.0 0.7
F09 A:U1H2601 2.2 56.4 0.7
C06 A:U1H2601 2.4 46.5 0.7
C05 A:U1H2601 2.9 49.9 0.7
CG2 A:ILE302 3.2 38.4 1.0
C11 A:U1H2601 3.5 53.2 0.7
CD1 A:ILE304 3.7 29.9 1.0
C04 A:U1H2601 4.2 39.1 0.7
CG2 A:ILE300 4.2 42.3 1.0
CG1 A:ILE304 4.3 23.1 1.0
C1 A:DMS2604 4.4 53.3 0.7
CD1 A:ILE217 4.6 29.2 1.0
C12 A:U1H2601 4.6 41.0 0.7
CB A:ILE302 4.6 32.6 1.0
C03 A:U1H2601 4.9 39.2 0.7
CZ A:PHE194 5.0 35.0 1.0

Fluorine binding site 2 out of 6 in 7qmi

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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 10)


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

b:56.4
occ:0.72
 F09 A:U1H2601 0.0 56.4 0.7
C07 A:U1H2601 1.4 61.1 0.7
F10 A:U1H2601 2.2 64.0 0.7
F08 A:U1H2601 2.2 59.6 0.7
C06 A:U1H2601 2.4 46.5 0.7
C11 A:U1H2601 2.7 53.2 0.7
C1 A:DMS2604 3.1 53.3 0.7
CA A:GLY80 3.3 63.0 1.0
C05 A:U1H2601 3.7 49.9 0.7
CG2 A:ILE300 3.9 42.3 1.0
C12 A:U1H2601 4.1 41.0 0.7
N A:GLY80 4.2 58.8 1.0
C A:GLY80 4.2 58.7 1.0
CD1 A:ILE304 4.4 29.9 1.0
O A:GLY80 4.4 56.5 1.0
S A:DMS2604 4.6 59.0 0.7
C04 A:U1H2601 4.8 39.1 0.7
CG2 A:ILE302 4.8 38.4 1.0
C03 A:U1H2601 5.0 39.2 0.7

Fluorine binding site 3 out of 6 in 7qmi

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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 10)


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

b:64.0
occ:0.72
 F10 A:U1H2601 0.0 64.0 0.7
C07 A:U1H2601 1.4 61.1 0.7
F09 A:U1H2601 2.2 56.4 0.7
F08 A:U1H2601 2.2 59.6 0.7
C06 A:U1H2601 2.3 46.5 0.7
C05 A:U1H2601 3.0 49.9 0.7
C11 A:U1H2601 3.4 53.2 0.7
C1 A:DMS2605 3.9 47.1 0.7
C04 A:U1H2601 4.2 39.1 0.7
CA A:GLY80 4.3 63.0 1.0
C12 A:U1H2601 4.5 41.0 0.7
CZ A:PHE194 4.6 35.0 1.0
N A:GLY80 4.7 58.8 1.0
CG2 A:ILE302 4.7 38.4 1.0
C03 A:U1H2601 4.9 39.2 0.7

Fluorine binding site 4 out of 6 in 7qmi

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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 10)


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

b:54.7
occ:0.66
 F08 A:U1H2606 0.0 54.7 0.7
C07 A:U1H2606 1.4 53.6 0.7
F10 A:U1H2606 2.2 55.8 0.7
F09 A:U1H2606 2.2 50.2 0.7
C06 A:U1H2606 2.3 43.2 0.7
C05 A:U1H2606 2.8 41.8 0.7
C11 A:U1H2606 3.5 43.1 0.7
OD2 A:ASP119 3.6 60.5 1.0
C04 A:U1H2606 4.1 42.9 0.7
C1 A:DMS2603 4.2 27.9 0.6
CG A:ASP119 4.4 59.9 1.0
CD1 A:ILE122 4.4 29.4 1.0
C2 A:DMS2603 4.6 44.8 0.6
C12 A:U1H2606 4.6 44.6 0.7
OD1 A:ASP119 4.8 64.7 1.0
C03 A:U1H2606 4.9 38.2 0.7
O A:HOH2707 4.9 25.6 1.0
S A:DMS2603 4.9 40.9 0.6

Fluorine binding site 5 out of 6 in 7qmi

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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 10)


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

b:50.2
occ:0.66
 F09 A:U1H2606 0.0 50.2 0.7
C07 A:U1H2606 1.4 53.6 0.7
F08 A:U1H2606 2.2 54.7 0.7
F10 A:U1H2606 2.2 55.8 0.7
C06 A:U1H2606 2.4 43.2 0.7
C11 A:U1H2606 2.7 43.1 0.7
C05 A:U1H2606 3.6 41.8 0.7
OD2 A:ASP81 4.0 53.2 1.0
CB A:SER115 4.0 45.4 1.0
C12 A:U1H2606 4.1 44.6 0.7
OD2 A:ASP119 4.1 60.5 1.0
OG A:SER115 4.1 41.9 1.0
C2 A:DMS2603 4.3 44.8 0.6
O A:SER115 4.4 34.2 1.0
C A:SER115 4.7 39.1 1.0
CE1 A:PHE116 4.7 36.6 1.0
C04 A:U1H2606 4.7 42.9 0.7
OG A:SER83 4.9 61.1 1.0
C03 A:U1H2606 4.9 38.2 0.7
CD1 A:PHE116 4.9 33.0 1.0
CA A:SER115 5.0 40.7 1.0

Fluorine binding site 6 out of 6 in 7qmi

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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 10)


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

b:55.8
occ:0.66
 F10 A:U1H2606 0.0 55.8 0.7
C07 A:U1H2606 1.4 53.6 0.7
F08 A:U1H2606 2.2 54.7 0.7
F09 A:U1H2606 2.2 50.2 0.7
C06 A:U1H2606 2.4 43.2 0.7
C05 A:U1H2606 3.1 41.8 0.7
C11 A:U1H2606 3.3 43.1 0.7
CE1 A:PHE116 3.3 36.6 1.0
CD1 A:PHE116 3.4 33.0 1.0
OD2 A:ASP119 3.7 60.5 1.0
O A:SER115 4.1 34.2 1.0
CZ A:PHE116 4.3 38.2 1.0
CG A:ASP119 4.3 59.9 1.0
C04 A:U1H2606 4.3 42.9 0.7
CG A:PHE116 4.4 35.5 1.0
CD1 A:ILE122 4.5 29.4 1.0
C12 A:U1H2606 4.5 44.6 0.7
CB A:ASP119 4.6 37.4 1.0
C A:SER115 4.6 39.1 1.0
CA A:PHE116 4.6 36.7 1.0
O A:HOH2794 4.6 31.8 1.0
N A:PHE116 4.8 32.8 1.0
C03 A:U1H2606 4.9 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 11:35:21 2024

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