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Fluorine in PDB 7qmw: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 6)

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 6)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 6):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 6), PDB code: 7qmw 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) 35.37 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.944, 74.126, 53.576, 90, 109.86, 90
R / Rfree (%) 16.1 / 18.3

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 6 in 7qmw

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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 6)


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

b:61.5
occ:0.71
 F08 A:U1H2601 0.0 61.5 0.7
C07 A:U1H2601 1.4 63.1 0.7
F10 A:U1H2601 2.2 68.8 0.7
F09 A:U1H2601 2.2 60.8 0.7
C06 A:U1H2601 2.3 52.2 0.7
C05 A:U1H2601 2.7 51.9 0.7
CG2 A:ILE302 3.1 41.5 1.0
C11 A:U1H2601 3.6 56.7 0.7
CD1 A:ILE304 3.8 27.9 1.0
C04 A:U1H2601 4.1 41.9 0.7
CG2 A:ILE300 4.4 42.2 1.0
CG1 A:ILE304 4.4 22.2 1.0
CD1 A:ILE217 4.5 26.7 1.0
CB A:ILE302 4.5 35.5 1.0
CD1 A:ILE302 4.6 49.3 1.0
C12 A:U1H2601 4.7 51.6 0.7
CZ A:PHE194 4.8 33.4 1.0
C03 A:U1H2601 4.9 43.6 0.7

Fluorine binding site 2 out of 6 in 7qmw

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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 6)


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

b:60.8
occ:0.71
 F09 A:U1H2601 0.0 60.8 0.7
C07 A:U1H2601 1.4 63.1 0.7
F10 A:U1H2601 2.2 68.8 0.7
F08 A:U1H2601 2.2 61.5 0.7
C06 A:U1H2601 2.4 52.2 0.7
C11 A:U1H2601 2.8 56.7 0.7
C05 A:U1H2601 3.6 51.9 0.7
CG2 A:ILE300 3.7 42.2 1.0
CA A:GLY80 3.7 55.1 1.0
CD1 A:ILE304 4.0 27.9 1.0
O A:DMS2604 4.0 62.4 0.7
C12 A:U1H2601 4.1 51.6 0.7
S A:DMS2604 4.2 58.8 0.7
N A:GLY80 4.5 54.3 1.0
C1 A:DMS2604 4.5 49.1 0.7
CG2 A:ILE302 4.6 41.5 1.0
C A:GLY80 4.6 63.5 1.0
C04 A:U1H2601 4.7 41.9 0.7
O A:GLY80 4.8 56.0 1.0
C03 A:U1H2601 4.9 43.6 0.7

Fluorine binding site 3 out of 6 in 7qmw

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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 6)


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

b:68.8
occ:0.71
 F10 A:U1H2601 0.0 68.8 0.7
C07 A:U1H2601 1.4 63.1 0.7
F08 A:U1H2601 2.2 61.5 0.7
F09 A:U1H2601 2.2 60.8 0.7
C06 A:U1H2601 2.4 52.2 0.7
C11 A:U1H2601 3.1 56.7 0.7
C05 A:U1H2601 3.3 51.9 0.7
CA A:GLY80 4.3 55.1 1.0
C12 A:U1H2601 4.4 51.6 0.7
C04 A:U1H2601 4.5 41.9 0.7
N A:GLY80 4.7 54.3 1.0
CG2 A:ILE302 4.8 41.5 1.0
CZ A:PHE194 4.9 33.4 1.0
C03 A:U1H2601 4.9 43.6 0.7

Fluorine binding site 4 out of 6 in 7qmw

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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 6)


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

b:53.3
occ:0.72
 F08 A:U1H2606 0.0 53.3 0.7
C07 A:U1H2606 1.4 50.4 0.7
F09 A:U1H2606 2.2 53.2 0.7
F10 A:U1H2606 2.2 51.3 0.7
C06 A:U1H2606 2.4 33.1 0.7
C05 A:U1H2606 3.0 39.9 0.7
OD2 A:ASP119 3.3 58.4 1.0
C11 A:U1H2606 3.3 39.7 0.7
C1 A:DMS2603 3.9 36.7 0.6
C2 A:DMS2603 4.2 42.9 0.6
C04 A:U1H2606 4.3 37.6 0.7
CG A:ASP119 4.5 59.7 1.0
C12 A:U1H2606 4.5 42.3 0.7
S A:DMS2603 4.7 39.6 0.6
C03 A:U1H2606 4.9 37.2 0.7
CD1 A:ILE122 5.0 31.1 1.0

Fluorine binding site 5 out of 6 in 7qmw

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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 6)


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

b:53.2
occ:0.72
 F09 A:U1H2606 0.0 53.2 0.7
C07 A:U1H2606 1.4 50.4 0.7
F08 A:U1H2606 2.2 53.3 0.7
F10 A:U1H2606 2.2 51.3 0.7
C06 A:U1H2606 2.4 33.1 0.7
C11 A:U1H2606 2.7 39.7 0.7
OG A:SER115 3.5 46.9 1.0
C05 A:U1H2606 3.6 39.9 0.7
OG A:SER83 3.6 56.8 1.0
CB A:SER115 3.7 45.9 1.0
OD2 A:ASP119 3.9 58.4 1.0
O A:SER115 4.0 39.2 1.0
CE1 A:PHE116 4.0 40.0 1.0
C12 A:U1H2606 4.1 42.3 0.7
C A:SER115 4.1 42.9 1.0
CD1 A:PHE116 4.1 35.5 1.0
OD2 A:ASP81 4.2 55.0 1.0
CZ A:PHE116 4.4 36.9 1.0
N A:PHE116 4.5 35.5 1.0
CA A:SER115 4.5 41.0 1.0
CB A:SER83 4.7 46.5 1.0
CG A:PHE116 4.7 33.2 1.0
C04 A:U1H2606 4.8 37.6 0.7
CA A:PHE116 4.9 35.7 1.0
C03 A:U1H2606 4.9 37.2 0.7
C2 A:DMS2603 5.0 42.9 0.6
CE2 A:PHE116 5.0 40.5 1.0

Fluorine binding site 6 out of 6 in 7qmw

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


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

b:51.3
occ:0.72
 F10 A:U1H2606 0.0 51.3 0.7
C07 A:U1H2606 1.4 50.4 0.7
F08 A:U1H2606 2.2 53.3 0.7
F09 A:U1H2606 2.2 53.2 0.7
C06 A:U1H2606 2.4 33.1 0.7
C05 A:U1H2606 2.8 39.9 0.7
OD2 A:ASP119 3.3 58.4 1.0
C11 A:U1H2606 3.5 39.7 0.7
CE1 A:PHE116 3.6 40.0 1.0
CD1 A:PHE116 3.6 35.5 1.0
CD1 A:ILE122 3.9 31.1 1.0
CG A:ASP119 4.1 59.7 1.0
C04 A:U1H2606 4.2 37.6 0.7
CB A:ASP119 4.4 43.6 1.0
O A:SER115 4.4 39.2 1.0
C12 A:U1H2606 4.6 42.3 0.7
CZ A:PHE116 4.7 36.9 1.0
CG A:PHE116 4.7 33.2 1.0
O A:HOH2780 4.7 33.7 1.0
CA A:PHE116 4.9 35.7 1.0
C03 A:U1H2606 4.9 37.2 0.7
C A:SER115 4.9 42.9 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 11:42:20 2024

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