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

Go back to Fluorine Binding Sites List in 7qmn
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

Go back to Fluorine Binding Sites List in 7qmn
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

Go back to Fluorine Binding Sites List in 7qmn
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

Go back to Fluorine Binding Sites List in 7qmn
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

Go back to Fluorine Binding Sites List in 7qmn
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

Go back to Fluorine Binding Sites List in 7qmn
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: Wed Apr 5 00:45:29 2023

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy