Fluorine in PDB 7qmn: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 15)

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 15)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 15):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 15), PDB code: 7qmn 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) 36.96 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.746, 73.92, 53.431, 90, 109.7, 90
R / Rfree (%) 17 / 19.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 15) (pdb code 7qmn). 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 15), PDB code: 7qmn:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7qmn

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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 15)


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

b:55.9
occ:0.67
 F08 A:U1H2601 0.0 55.9 0.7
C07 A:U1H2601 1.4 53.0 0.7
F10 A:U1H2601 2.2 53.4 0.7
F09 A:U1H2601 2.2 51.1 0.7
C06 A:U1H2601 2.4 44.1 0.7
C05 A:U1H2601 2.9 44.1 0.7
CG2 A:ILE302 3.2 38.1 1.0
CD1 A:ILE304 3.4 33.5 1.0
C11 A:U1H2601 3.5 47.9 0.7
CG1 A:ILE304 4.0 23.5 1.0
CG2 A:ILE300 4.1 36.5 1.0
C04 A:U1H2601 4.2 38.8 0.7
C1 A:DMS2604 4.3 53.1 0.7
CD1 A:ILE217 4.5 25.4 1.0
C12 A:U1H2601 4.6 42.2 0.7
CB A:ILE302 4.6 31.5 1.0
C03 A:U1H2601 4.9 38.6 0.7

Fluorine binding site 2 out of 6 in 7qmn

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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 15)


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

b:51.1
occ:0.67
 F09 A:U1H2601 0.0 51.1 0.7
C07 A:U1H2601 1.4 53.0 0.7
F08 A:U1H2601 2.2 55.9 0.7
F10 A:U1H2601 2.2 53.4 0.7
C06 A:U1H2601 2.4 44.1 0.7
C11 A:U1H2601 2.7 47.9 0.7
C1 A:DMS2604 3.2 53.1 0.7
CA A:GLY80 3.4 52.2 1.0
C05 A:U1H2601 3.7 44.1 0.7
CG2 A:ILE300 3.9 36.5 1.0
C12 A:U1H2601 4.1 42.2 0.7
N A:GLY80 4.2 48.2 1.0
C A:GLY80 4.3 53.8 1.0
CD1 A:ILE304 4.3 33.5 1.0
O A:GLY80 4.5 51.8 1.0
S A:DMS2604 4.7 59.5 0.7
C04 A:U1H2601 4.8 38.8 0.7
CG2 A:ILE302 4.8 38.1 1.0
C03 A:U1H2601 4.9 38.6 0.7

Fluorine binding site 3 out of 6 in 7qmn

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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 15)


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

b:53.4
occ:0.67
 F10 A:U1H2601 0.0 53.4 0.7
C07 A:U1H2601 1.4 53.0 0.7
F08 A:U1H2601 2.2 55.9 0.7
F09 A:U1H2601 2.2 51.1 0.7
C06 A:U1H2601 2.3 44.1 0.7
C05 A:U1H2601 3.0 44.1 0.7
C11 A:U1H2601 3.4 47.9 0.7
C1 A:DMS2605 3.9 46.0 0.7
C04 A:U1H2601 4.2 38.8 0.7
CZ A:PHE194 4.4 34.8 1.0
CG2 A:ILE302 4.5 38.1 1.0
C12 A:U1H2601 4.6 42.2 0.7
CA A:GLY80 4.6 52.2 1.0
CE2 A:PHE194 4.9 33.8 1.0
C03 A:U1H2601 4.9 38.6 0.7
N A:GLY80 5.0 48.2 1.0

Fluorine binding site 4 out of 6 in 7qmn

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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 15)


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

b:52.2
occ:0.69
 F08 A:U1H2606 0.0 52.2 0.7
C07 A:U1H2606 1.4 47.7 0.7
F10 A:U1H2606 2.2 48.0 0.7
F09 A:U1H2606 2.2 46.3 0.7
C06 A:U1H2606 2.4 40.5 0.7
C05 A:U1H2606 2.8 40.7 0.7
OD2 A:ASP119 3.4 53.1 1.0
C11 A:U1H2606 3.5 40.7 0.7
C04 A:U1H2606 4.1 36.9 0.7
C1 A:DMS2603 4.2 32.6 0.6
CG A:ASP119 4.3 52.9 1.0
C2 A:DMS2603 4.6 40.1 0.6
CD1 A:ILE122 4.6 30.6 1.0
C12 A:U1H2606 4.7 40.3 0.7
O A:HOH2781 4.8 48.8 1.0
C03 A:U1H2606 4.9 36.1 0.7
OD1 A:ASP119 4.9 56.4 1.0

Fluorine binding site 5 out of 6 in 7qmn

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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 15)


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

b:46.3
occ:0.69
 F09 A:U1H2606 0.0 46.3 0.7
C07 A:U1H2606 1.4 47.7 0.7
F10 A:U1H2606 2.2 48.0 0.7
F08 A:U1H2606 2.2 52.2 0.7
C06 A:U1H2606 2.4 40.5 0.7
C11 A:U1H2606 2.7 40.7 0.7
OG A:SER115 3.6 42.5 1.0
C05 A:U1H2606 3.6 40.7 0.7
OG A:SER83 3.7 51.4 1.0
CB A:SER115 3.7 40.6 1.0
OD2 A:ASP81 3.8 46.7 1.0
C12 A:U1H2606 4.1 40.3 0.7
OD2 A:ASP119 4.2 53.1 1.0
O A:SER115 4.3 36.6 1.0
O A:HOH2781 4.4 48.8 1.0
C2 A:DMS2603 4.4 40.1 0.6
C A:SER115 4.5 39.0 1.0
CE1 A:PHE116 4.5 31.6 1.0
CB A:SER83 4.7 42.0 1.0
CD1 A:PHE116 4.7 32.4 1.0
C04 A:U1H2606 4.7 36.9 0.7
CA A:SER115 4.7 38.2 1.0
CG A:ASP81 4.8 50.2 1.0
C03 A:U1H2606 4.9 36.1 0.7
CZ A:PHE116 4.9 34.9 1.0
N A:PHE116 5.0 33.6 1.0

Fluorine binding site 6 out of 6 in 7qmn

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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 15)


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

b:48.0
occ:0.69
 F10 A:U1H2606 0.0 48.0 0.7
C07 A:U1H2606 1.4 47.7 0.7
F08 A:U1H2606 2.2 52.2 0.7
F09 A:U1H2606 2.2 46.3 0.7
C06 A:U1H2606 2.4 40.5 0.7
C05 A:U1H2606 3.1 40.7 0.7
CD1 A:PHE116 3.2 32.4 1.0
CE1 A:PHE116 3.2 31.6 1.0
C11 A:U1H2606 3.3 40.7 0.7
OD2 A:ASP119 3.7 53.1 1.0
O A:SER115 4.0 36.6 1.0
CG A:PHE116 4.2 33.2 1.0
CZ A:PHE116 4.2 34.9 1.0
C04 A:U1H2606 4.4 36.9 0.7
CG A:ASP119 4.4 52.9 1.0
CA A:PHE116 4.4 32.4 1.0
C A:SER115 4.4 39.0 1.0
C12 A:U1H2606 4.5 40.3 0.7
N A:PHE116 4.6 33.6 1.0
CB A:ASP119 4.6 38.8 1.0
OG A:SER115 4.6 42.5 1.0
CD1 A:ILE122 4.7 30.6 1.0
O A:HOH2786 4.7 29.2 1.0
CB A:PHE116 4.9 31.8 1.0
CB A:SER115 4.9 40.6 1.0
C03 A:U1H2606 4.9 36.1 0.7
CD2 A:PHE116 4.9 32.6 1.0
CE2 A:PHE116 5.0 38.0 1.0
O A:HOH2781 5.0 48.8 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 11:38:44 2024

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