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Fluorine in PDB 7qmz: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 9)

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 9)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 9):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 9), PDB code: 7qmz 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) 37.39 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.996, 74.136, 53.491, 90, 109.72, 90
R / Rfree (%) 16 / 18.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 9) (pdb code 7qmz). 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 Up Structure 9), PDB code: 7qmz:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7qmz

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Fluorine binding site 1 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 9)


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 Up Structure 9) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:59.9
occ:0.72
 F08 A:U1H2601 0.0 59.9 0.7
C07 A:U1H2601 1.4 61.1 0.7
F10 A:U1H2601 2.2 66.6 0.7
F09 A:U1H2601 2.2 55.6 0.7
C06 A:U1H2601 2.3 54.9 0.7
C05 A:U1H2601 2.7 52.7 0.7
CG2 A:ILE302 3.3 38.3 1.0
C11 A:U1H2601 3.6 57.9 0.7
CD1 A:ILE304 4.0 33.8 1.0
C04 A:U1H2601 4.1 41.6 0.7
CG2 A:ILE300 4.4 47.1 1.0
CG1 A:ILE304 4.6 24.2 1.0
CD1 A:ILE217 4.6 30.5 1.0
CB A:ILE302 4.7 35.8 1.0
C12 A:U1H2601 4.7 55.8 0.7
CZ A:PHE194 4.7 34.1 1.0
C03 A:U1H2601 4.9 45.6 0.7
CD1 A:ILE302 4.9 47.6 1.0

Fluorine binding site 2 out of 6 in 7qmz

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Fluorine binding site 2 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 9)


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 Up Structure 9) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:55.6
occ:0.72
 F09 A:U1H2601 0.0 55.6 0.7
C07 A:U1H2601 1.4 61.1 0.7
F08 A:U1H2601 2.2 59.9 0.7
F10 A:U1H2601 2.2 66.6 0.7
C06 A:U1H2601 2.4 54.9 0.7
C11 A:U1H2601 2.8 57.9 0.7
CA A:GLY80 3.6 70.2 1.0
C05 A:U1H2601 3.6 52.7 0.7
CG2 A:ILE300 3.9 47.1 1.0
C12 A:U1H2601 4.1 55.8 0.7
O A:DMS2604 4.2 68.9 0.7
CD1 A:ILE304 4.2 33.8 1.0
S A:DMS2604 4.3 65.3 0.7
N A:GLY80 4.4 67.2 1.0
C A:GLY80 4.4 73.5 1.0
C1 A:DMS2604 4.6 53.0 0.7
O A:GLY80 4.6 67.7 1.0
C04 A:U1H2601 4.7 41.6 0.7
CG2 A:ILE302 4.8 38.3 1.0
C03 A:U1H2601 4.9 45.6 0.7

Fluorine binding site 3 out of 6 in 7qmz

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Fluorine binding site 3 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 9)


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 Up Structure 9) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:66.6
occ:0.72
 F10 A:U1H2601 0.0 66.6 0.7
C07 A:U1H2601 1.4 61.1 0.7
F08 A:U1H2601 2.2 59.9 0.7
F09 A:U1H2601 2.2 55.6 0.7
C06 A:U1H2601 2.4 54.9 0.7
C11 A:U1H2601 3.2 57.9 0.7
C05 A:U1H2601 3.2 52.7 0.7
CA A:GLY80 4.2 70.2 1.0
C12 A:U1H2601 4.4 55.8 0.7
C04 A:U1H2601 4.4 41.6 0.7
C2 A:DMS2605 4.5 58.5 0.8
N A:GLY80 4.6 67.2 1.0
CZ A:PHE194 4.9 34.1 1.0
C03 A:U1H2601 4.9 45.6 0.7
C1 A:DMS2605 4.9 59.3 0.8

Fluorine binding site 4 out of 6 in 7qmz

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Fluorine binding site 4 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 9)


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 Up Structure 9) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:65.2
occ:0.69
 F08 A:U1H2606 0.0 65.2 0.7
C07 A:U1H2606 1.4 63.9 0.7
F10 A:U1H2606 2.2 63.3 0.7
F09 A:U1H2606 2.2 64.4 0.7
C06 A:U1H2606 2.4 50.1 0.7
C05 A:U1H2606 3.0 51.5 0.7
C11 A:U1H2606 3.4 58.2 0.7
OD1 A:ASP119 3.4 72.8 1.0
C1 A:DMS2603 3.8 43.4 0.6
C2 A:DMS2603 4.1 56.7 0.6
C04 A:U1H2606 4.3 49.8 0.7
C12 A:U1H2606 4.5 50.0 0.7
CG A:ASP119 4.5 69.2 1.0
S A:DMS2603 4.6 49.0 0.6
C03 A:U1H2606 4.9 48.7 0.7
CD1 A:ILE122 4.9 35.1 1.0

Fluorine binding site 5 out of 6 in 7qmz

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Fluorine binding site 5 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 9)


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 Up Structure 9) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:64.4
occ:0.69
 F09 A:U1H2606 0.0 64.4 0.7
C07 A:U1H2606 1.4 63.9 0.7
F08 A:U1H2606 2.2 65.2 0.7
F10 A:U1H2606 2.2 63.3 0.7
C06 A:U1H2606 2.4 50.1 0.7
C11 A:U1H2606 2.7 58.2 0.7
OG A:SER115 3.5 55.7 1.0
C05 A:U1H2606 3.6 51.5 0.7
OG A:SER83 3.8 73.5 1.0
CB A:SER115 3.8 55.8 1.0
OD1 A:ASP119 3.9 72.8 1.0
C12 A:U1H2606 4.1 50.0 0.7
OD2 A:ASP81 4.1 71.8 1.0
O A:SER115 4.1 48.2 1.0
CE1 A:PHE116 4.1 48.0 1.0
C A:SER115 4.2 54.8 1.0
CD1 A:PHE116 4.3 43.4 1.0
CZ A:PHE116 4.6 50.2 1.0
N A:PHE116 4.7 45.3 1.0
CA A:SER115 4.7 52.1 1.0
C2 A:DMS2603 4.7 56.7 0.6
CB A:SER83 4.8 59.5 1.0
C04 A:U1H2606 4.8 49.8 0.7
CG A:PHE116 4.9 45.5 1.0
C03 A:U1H2606 4.9 48.7 0.7

Fluorine binding site 6 out of 6 in 7qmz

Go back to Fluorine Binding Sites List in 7qmz
Fluorine binding site 6 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 9)


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 Up Structure 9) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:63.3
occ:0.69
 F10 A:U1H2606 0.0 63.3 0.7
C07 A:U1H2606 1.4 63.9 0.7
F08 A:U1H2606 2.2 65.2 0.7
F09 A:U1H2606 2.2 64.4 0.7
C06 A:U1H2606 2.4 50.1 0.7
C05 A:U1H2606 2.9 51.5 0.7
OD1 A:ASP119 3.4 72.8 1.0
C11 A:U1H2606 3.5 58.2 0.7
CE1 A:PHE116 3.6 48.0 1.0
CD1 A:PHE116 3.6 43.4 1.0
CD1 A:ILE122 4.0 35.1 1.0
C04 A:U1H2606 4.2 49.8 0.7
CG A:ASP119 4.3 69.2 1.0
O A:SER115 4.5 48.2 1.0
CB A:ASP119 4.5 51.1 1.0
CZ A:PHE116 4.6 50.2 1.0
CG A:PHE116 4.6 45.5 1.0
C12 A:U1H2606 4.6 50.0 0.7
O A:HOH2772 4.8 40.7 1.0
CA A:PHE116 4.9 46.5 1.0
C03 A:U1H2606 4.9 48.7 0.7
C A:SER115 5.0 54.8 1.0

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 11:42:21 2024

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