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Fluorine in PDB 7h5m: Crystal Structure of Endothiapepsin PN_CRYO1 in Complex with TL00150 at 100 K

Enzymatic activity of Crystal Structure of Endothiapepsin PN_CRYO1 in Complex with TL00150 at 100 K

All present enzymatic activity of Crystal Structure of Endothiapepsin PN_CRYO1 in Complex with TL00150 at 100 K:
3.4.23.22;

Protein crystallography data

The structure of Crystal Structure of Endothiapepsin PN_CRYO1 in Complex with TL00150 at 100 K, PDB code: 7h5m was solved by C.-Y.Huang, S.Aumonier, V.Olieric, M.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.36 / 1.85
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 44.847, 72.8, 52.53, 90, 109.16, 90
R / Rfree (%) 19.2 / 23.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Endothiapepsin PN_CRYO1 in Complex with TL00150 at 100 K (pdb code 7h5m). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Endothiapepsin PN_CRYO1 in Complex with TL00150 at 100 K, PDB code: 7h5m:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7h5m

Go back to Fluorine Binding Sites List in 7h5m
Fluorine binding site 1 out of 3 in the Crystal Structure of Endothiapepsin PN_CRYO1 in Complex with TL00150 at 100 K


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Endothiapepsin PN_CRYO1 in Complex with TL00150 at 100 K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F903

b:43.6
occ:0.76
F08 A:U1H903 0.0 43.6 0.8
C07 A:U1H903 1.4 43.3 0.8
F09 A:U1H903 2.2 43.4 0.8
F10 A:U1H903 2.2 43.0 0.8
C06 A:U1H903 2.4 42.7 0.8
C05 A:U1H903 2.7 42.6 0.8
OD1 A:ASP119 2.9 46.3 1.0
C11 A:U1H903 3.6 42.4 0.8
CG A:ASP119 3.8 44.4 1.0
CE1 A:PHE116 3.8 30.0 1.0
CD1 A:PHE116 3.9 28.9 1.0
CD1 A:ILE122 3.9 26.6 1.0
C04 A:U1H903 4.1 42.4 0.8
CB A:ASP119 4.3 35.4 1.0
O A:SER115 4.5 31.7 1.0
OG A:SER115 4.7 35.7 0.4
C12 A:U1H903 4.7 42.4 0.8
O A:HOH1124 4.7 28.8 1.0
OD2 A:ASP119 4.8 48.2 1.0
CZ A:PHE116 4.8 29.4 1.0
CG2 A:ILE122 4.9 25.5 1.0
C03 A:U1H903 4.9 42.1 0.8
CG A:PHE116 4.9 28.2 1.0
O A:HOH1287 5.0 53.2 1.0
O A:HOH1098 5.0 48.3 1.0
OD2 A:ASP33 5.0 25.6 1.0
C A:SER115 5.0 31.4 1.0

Fluorine binding site 2 out of 3 in 7h5m

Go back to Fluorine Binding Sites List in 7h5m
Fluorine binding site 2 out of 3 in the Crystal Structure of Endothiapepsin PN_CRYO1 in Complex with TL00150 at 100 K


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Endothiapepsin PN_CRYO1 in Complex with TL00150 at 100 K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F903

b:43.4
occ:0.76
F09 A:U1H903 0.0 43.4 0.8
C07 A:U1H903 1.4 43.3 0.8
F10 A:U1H903 2.2 43.0 0.8
F08 A:U1H903 2.2 43.6 0.8
C06 A:U1H903 2.4 42.7 0.8
O A:HOH1287 2.9 53.2 1.0
C11 A:U1H903 3.2 42.4 0.8
C05 A:U1H903 3.2 42.6 0.8
OD1 A:ASP119 3.4 46.3 1.0
OG A:SER115 3.5 35.7 0.4
C1 A:DMS905 4.1 33.7 0.9
C2 A:DMS905 4.3 34.2 0.9
O A:HOH1098 4.3 48.3 1.0
OD2 A:ASP81 4.3 48.0 1.0
C12 A:U1H903 4.4 42.4 0.8
C04 A:U1H903 4.5 42.4 0.8
O A:HOH1257 4.6 53.9 1.0
CG A:ASP119 4.6 44.4 1.0
CB A:SER115 4.7 33.6 0.6
CB A:SER115 4.7 33.2 0.4
S A:DMS905 4.7 34.0 0.9
O A:SER115 4.8 31.7 1.0
C03 A:U1H903 5.0 42.1 0.8

Fluorine binding site 3 out of 3 in 7h5m

Go back to Fluorine Binding Sites List in 7h5m
Fluorine binding site 3 out of 3 in the Crystal Structure of Endothiapepsin PN_CRYO1 in Complex with TL00150 at 100 K


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Endothiapepsin PN_CRYO1 in Complex with TL00150 at 100 K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F903

b:43.0
occ:0.76
F10 A:U1H903 0.0 43.0 0.8
C07 A:U1H903 1.4 43.3 0.8
F09 A:U1H903 2.2 43.4 0.8
F08 A:U1H903 2.2 43.6 0.8
C06 A:U1H903 2.4 42.7 0.8
C11 A:U1H903 2.8 42.4 0.8
OG A:SER115 2.9 35.7 0.4
CB A:SER115 3.4 33.2 0.4
CB A:SER115 3.4 33.6 0.6
CE1 A:PHE116 3.5 30.0 1.0
CD1 A:PHE116 3.6 28.9 1.0
C05 A:U1H903 3.6 42.6 0.8
C A:SER115 3.7 31.4 1.0
O A:SER115 3.8 31.7 1.0
OD1 A:ASP119 3.9 46.3 1.0
N A:PHE116 4.0 29.6 1.0
CZ A:PHE116 4.0 29.4 1.0
CG A:PHE116 4.1 28.2 1.0
CA A:SER115 4.2 31.6 0.4
C12 A:U1H903 4.2 42.4 0.8
CA A:SER115 4.2 31.6 0.6
OD2 A:ASP81 4.2 48.0 1.0
CA A:PHE116 4.3 28.7 1.0
CB A:SER83 4.3 33.4 1.0
OG A:SER83 4.4 36.8 1.0
CE2 A:PHE116 4.5 29.7 1.0
OG A:SER115 4.5 36.5 0.6
CD2 A:PHE116 4.5 28.4 1.0
O A:HOH1098 4.5 48.3 1.0
C04 A:U1H903 4.8 42.4 0.8
CB A:PHE116 4.8 28.0 1.0
O A:HOH1287 4.9 53.2 1.0
C03 A:U1H903 5.0 42.1 0.8

Reference:

C.Y.Huang, S.Aumonier, V.Olieric, M.Wang. CRYO2RT: A High-Throughput Method For Room-Temperature Macromolecular Crystallography From Cryocooled Crystals. Acta Crystallogr D Struct 2024BIOL.
ISSN: ISSN 2059-7983
PubMed: 39052318
DOI: 10.1107/S2059798324006697
Page generated: Sun Aug 11 11:11:33 2024

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