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

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

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

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 11), PDB code: 7qmj 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) 37.28 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.821, 73.986, 53.463, 90, 109.64, 90
R / Rfree (%) 17.6 / 20.1

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 6 in 7qmj

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

b:46.3
occ:0.67
 F08 A:U1H2601 0.0 46.3 0.7
C07 A:U1H2601 1.4 45.4 0.7
F10 A:U1H2601 2.2 49.6 0.7
F09 A:U1H2601 2.2 45.2 0.7
C06 A:U1H2601 2.4 37.1 0.7
C05 A:U1H2601 2.9 36.1 0.7
CG2 A:ILE302 3.2 32.0 1.0
C11 A:U1H2601 3.5 39.5 0.7
CD1 A:ILE304 3.7 26.7 1.0
CG2 A:ILE300 4.2 32.8 1.0
CG1 A:ILE304 4.2 17.4 1.0
C04 A:U1H2601 4.2 31.0 0.7
C1 A:DMS2604 4.5 47.0 0.7
CD1 A:ILE217 4.5 23.4 1.0
C12 A:U1H2601 4.6 31.9 0.7
CB A:ILE302 4.6 26.1 1.0
C03 A:U1H2601 4.9 29.6 0.7

Fluorine binding site 2 out of 6 in 7qmj

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

b:45.2
occ:0.67
 F09 A:U1H2601 0.0 45.2 0.7
C07 A:U1H2601 1.4 45.4 0.7
F08 A:U1H2601 2.2 46.3 0.7
F10 A:U1H2601 2.2 49.6 0.7
C06 A:U1H2601 2.4 37.1 0.7
C11 A:U1H2601 2.7 39.5 0.7
C1 A:DMS2604 3.2 47.0 0.7
CA A:GLY80 3.3 45.7 1.0
C05 A:U1H2601 3.6 36.1 0.7
CG2 A:ILE300 3.9 32.8 1.0
C12 A:U1H2601 4.1 31.9 0.7
N A:GLY80 4.2 42.8 1.0
C A:GLY80 4.2 47.0 1.0
CD1 A:ILE304 4.4 26.7 1.0
O A:GLY80 4.4 47.9 1.0
S A:DMS2604 4.7 57.7 0.7
C04 A:U1H2601 4.8 31.0 0.7
CG2 A:ILE302 4.8 32.0 1.0
C03 A:U1H2601 4.9 29.6 0.7

Fluorine binding site 3 out of 6 in 7qmj

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

b:49.6
occ:0.67
 F10 A:U1H2601 0.0 49.6 0.7
C07 A:U1H2601 1.4 45.4 0.7
F08 A:U1H2601 2.2 46.3 0.7
F09 A:U1H2601 2.2 45.2 0.7
C06 A:U1H2601 2.3 37.1 0.7
C05 A:U1H2601 2.9 36.1 0.7
C11 A:U1H2601 3.4 39.5 0.7
C1 A:DMS2605 3.9 41.9 0.7
C04 A:U1H2601 4.2 31.0 0.7
CA A:GLY80 4.4 45.7 1.0
CZ A:PHE194 4.5 27.1 1.0
C12 A:U1H2601 4.6 31.9 0.7
CG2 A:ILE302 4.6 32.0 1.0
N A:GLY80 4.8 42.8 1.0
C03 A:U1H2601 4.9 29.6 0.7

Fluorine binding site 4 out of 6 in 7qmj

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

b:42.3
occ:0.62
 F08 A:U1H2606 0.0 42.3 0.6
C07 A:U1H2606 1.4 39.5 0.6
F10 A:U1H2606 2.2 42.2 0.6
F09 A:U1H2606 2.2 41.2 0.6
C06 A:U1H2606 2.4 34.3 0.6
C05 A:U1H2606 2.8 32.6 0.6
C11 A:U1H2606 3.5 34.9 0.6
OD2 A:ASP119 3.6 45.3 1.0
O A:HOH2723 4.0 48.1 1.0
C1 A:DMS2603 4.1 26.0 0.6
C04 A:U1H2606 4.1 31.4 0.6
CG A:ASP119 4.4 44.2 1.0
CD1 A:ILE122 4.5 24.4 1.0
C2 A:DMS2603 4.5 41.8 0.6
C12 A:U1H2606 4.7 34.3 0.6
S A:DMS2603 4.9 34.1 0.6
C03 A:U1H2606 4.9 31.1 0.6
OD1 A:ASP119 4.9 47.9 1.0
O A:HOH2709 5.0 20.1 1.0

Fluorine binding site 5 out of 6 in 7qmj

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

b:41.2
occ:0.62
 F09 A:U1H2606 0.0 41.2 0.6
C07 A:U1H2606 1.4 39.5 0.6
F08 A:U1H2606 2.2 42.3 0.6
F10 A:U1H2606 2.2 42.2 0.6
C06 A:U1H2606 2.4 34.3 0.6
C11 A:U1H2606 2.7 34.9 0.6
C05 A:U1H2606 3.6 32.6 0.6
OD2 A:ASP81 3.8 44.9 1.0
OG A:SER115 3.8 37.4 1.0
CB A:SER115 4.0 36.9 1.0
C12 A:U1H2606 4.1 34.3 0.6
C2 A:DMS2603 4.2 41.8 0.6
OD2 A:ASP119 4.2 45.3 1.0
O A:SER115 4.4 32.5 1.0
C A:SER115 4.7 33.8 1.0
C04 A:U1H2606 4.7 31.4 0.6
CE1 A:PHE116 4.8 30.1 1.0
OG A:SER83 4.8 45.9 1.0
CG A:ASP81 4.8 46.3 1.0
C03 A:U1H2606 4.9 31.1 0.6
CB A:SER83 4.9 37.4 1.0
CA A:SER115 4.9 34.9 1.0

Fluorine binding site 6 out of 6 in 7qmj

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

b:42.2
occ:0.62
 F10 A:U1H2606 0.0 42.2 0.6
C07 A:U1H2606 1.4 39.5 0.6
F08 A:U1H2606 2.2 42.3 0.6
F09 A:U1H2606 2.2 41.2 0.6
C06 A:U1H2606 2.4 34.3 0.6
C05 A:U1H2606 3.1 32.6 0.6
C11 A:U1H2606 3.3 34.9 0.6
CE1 A:PHE116 3.4 30.1 1.0
CD1 A:PHE116 3.4 28.0 1.0
OD2 A:ASP119 3.6 45.3 1.0
O A:SER115 4.0 32.5 1.0
CZ A:PHE116 4.3 31.4 1.0
CG A:PHE116 4.3 29.7 1.0
C04 A:U1H2606 4.3 31.4 0.6
CG A:ASP119 4.4 44.2 1.0
C A:SER115 4.5 33.8 1.0
C12 A:U1H2606 4.5 34.3 0.6
CA A:PHE116 4.5 29.9 1.0
OG A:SER115 4.6 37.4 1.0
CB A:ASP119 4.6 34.0 1.0
CD1 A:ILE122 4.6 24.4 1.0
N A:PHE116 4.7 29.0 1.0
O A:HOH2801 4.7 26.8 1.0
C03 A:U1H2606 4.9 31.1 0.6
CB A:SER115 4.9 36.9 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 11:35:30 2024

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