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Fluorine in PDB 7qn1: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 11)

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 11)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 11):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 11), PDB code: 7qn1 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) 37.41 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.007, 74.125, 53.418, 90, 109.65, 90
R / Rfree (%) 16.8 / 19.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 11) (pdb code 7qn1). 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 11), PDB code: 7qn1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7qn1

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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 11)


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

b:60.4
occ:0.70
 F08 A:U1H2601 0.0 60.4 0.7
C07 A:U1H2601 1.4 60.2 0.7
F10 A:U1H2601 2.2 66.2 0.7
F09 A:U1H2601 2.2 60.6 0.7
C06 A:U1H2601 2.4 54.2 0.7
C05 A:U1H2601 2.7 50.8 0.7
CG2 A:ILE302 3.2 42.2 1.0
C11 A:U1H2601 3.6 59.0 0.7
CD1 A:ILE304 3.9 36.9 1.0
C04 A:U1H2601 4.1 45.2 0.7
CG2 A:ILE300 4.4 47.4 1.0
CB A:ILE302 4.5 36.7 1.0
CG1 A:ILE304 4.6 28.3 1.0
CD1 A:ILE217 4.7 34.2 1.0
C12 A:U1H2601 4.7 55.9 0.7
CZ A:PHE194 4.8 40.2 1.0
C03 A:U1H2601 4.9 46.7 0.7

Fluorine binding site 2 out of 6 in 7qn1

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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 11)


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

b:60.6
occ:0.70
 F09 A:U1H2601 0.0 60.6 0.7
C07 A:U1H2601 1.4 60.2 0.7
F10 A:U1H2601 2.2 66.2 0.7
F08 A:U1H2601 2.2 60.4 0.7
C06 A:U1H2601 2.4 54.2 0.7
C11 A:U1H2601 2.7 59.0 0.7
CA A:GLY80 3.4 73.5 1.0
C05 A:U1H2601 3.6 50.8 0.7
C12 A:U1H2601 4.1 55.9 0.7
CG2 A:ILE300 4.1 47.4 1.0
O A:DMS2604 4.2 70.8 0.7
N A:GLY80 4.2 69.5 1.0
S A:DMS2604 4.2 68.8 0.7
C A:GLY80 4.3 75.8 1.0
CD1 A:ILE304 4.3 36.9 1.0
O A:GLY80 4.5 74.3 1.0
C1 A:DMS2604 4.7 51.4 0.7
C04 A:U1H2601 4.7 45.2 0.7
CG2 A:ILE302 4.7 42.2 1.0
C03 A:U1H2601 4.9 46.7 0.7

Fluorine binding site 3 out of 6 in 7qn1

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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 11)


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

b:66.2
occ:0.70
 F10 A:U1H2601 0.0 66.2 0.7
C07 A:U1H2601 1.4 60.2 0.7
F08 A:U1H2601 2.2 60.4 0.7
F09 A:U1H2601 2.2 60.6 0.7
C06 A:U1H2601 2.4 54.2 0.7
C05 A:U1H2601 3.2 50.8 0.7
C11 A:U1H2601 3.2 59.0 0.7
CA A:GLY80 4.2 73.5 1.0
C04 A:U1H2601 4.4 45.2 0.7
C12 A:U1H2601 4.4 55.9 0.7
C2 A:DMS2605 4.5 61.5 0.8
N A:GLY80 4.6 69.5 1.0
CZ A:PHE194 4.8 40.2 1.0
C03 A:U1H2601 4.9 46.7 0.7
CG2 A:ILE302 4.9 42.2 1.0

Fluorine binding site 4 out of 6 in 7qn1

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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 11)


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

b:64.4
occ:0.67
 F08 A:U1H2606 0.0 64.4 0.7
C07 A:U1H2606 1.4 63.4 0.7
F09 A:U1H2606 2.2 63.7 0.7
F10 A:U1H2606 2.2 61.8 0.7
C06 A:U1H2606 2.4 55.5 0.7
C05 A:U1H2606 3.0 52.7 0.7
OD1 A:ASP119 3.4 70.1 1.0
C11 A:U1H2606 3.4 59.5 0.7
C1 A:DMS2603 3.9 43.7 0.5
C2 A:DMS2603 4.1 59.4 0.5
C04 A:U1H2606 4.3 50.9 0.7
C12 A:U1H2606 4.6 56.1 0.7
CG A:ASP119 4.6 67.6 1.0
S A:DMS2603 4.6 52.3 0.5
CD1 A:ILE122 4.9 39.1 1.0
C03 A:U1H2606 4.9 51.2 0.7

Fluorine binding site 5 out of 6 in 7qn1

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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 11)


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

b:63.7
occ:0.67
 F09 A:U1H2606 0.0 63.7 0.7
C07 A:U1H2606 1.4 63.4 0.7
F08 A:U1H2606 2.2 64.4 0.7
F10 A:U1H2606 2.2 61.8 0.7
C06 A:U1H2606 2.4 55.5 0.7
C11 A:U1H2606 2.7 59.5 0.7
OG A:SER115 3.6 62.5 1.0
C05 A:U1H2606 3.6 52.7 0.7
OG A:SER83 3.8 72.5 1.0
CB A:SER115 3.9 60.8 1.0
OD1 A:ASP119 4.0 70.1 1.0
OD2 A:ASP81 4.0 76.5 1.0
C12 A:U1H2606 4.1 56.1 0.7
O A:SER115 4.1 55.6 1.0
CE1 A:PHE116 4.2 55.0 1.0
C A:SER115 4.3 59.2 1.0
CD1 A:PHE116 4.3 54.7 1.0
CZ A:PHE116 4.6 55.4 1.0
N A:PHE116 4.6 53.8 1.0
C2 A:DMS2603 4.7 59.4 0.5
CA A:SER115 4.7 58.9 1.0
C04 A:U1H2606 4.8 50.9 0.7
CB A:SER83 4.8 68.0 1.0
CG A:PHE116 4.9 53.0 1.0
C03 A:U1H2606 4.9 51.2 0.7

Fluorine binding site 6 out of 6 in 7qn1

Go back to Fluorine Binding Sites List in 7qn1
Fluorine binding site 6 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 11)


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

b:61.8
occ:0.67
 F10 A:U1H2606 0.0 61.8 0.7
C07 A:U1H2606 1.4 63.4 0.7
F08 A:U1H2606 2.2 64.4 0.7
F09 A:U1H2606 2.2 63.7 0.7
C06 A:U1H2606 2.4 55.5 0.7
C05 A:U1H2606 2.9 52.7 0.7
OD1 A:ASP119 3.3 70.1 1.0
C11 A:U1H2606 3.5 59.5 0.7
CD1 A:PHE116 3.6 54.7 1.0
CE1 A:PHE116 3.6 55.0 1.0
CD1 A:ILE122 4.1 39.1 1.0
C04 A:U1H2606 4.2 50.9 0.7
CG A:ASP119 4.3 67.6 1.0
O A:SER115 4.5 55.6 1.0
CB A:ASP119 4.6 55.4 1.0
CG A:PHE116 4.6 53.0 1.0
C12 A:U1H2606 4.6 56.1 0.7
CZ A:PHE116 4.6 55.4 1.0
O A:HOH2778 4.7 46.8 1.0
CA A:PHE116 4.8 54.9 1.0
C03 A:U1H2606 4.9 51.2 0.7
C A:SER115 5.0 59.2 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 11:42:20 2024

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