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Fluorine in PDB 7zog: Crystal Structure of Cryptosporidium Parvum -Plasmodium Falciparum Mutant Lysyl Trna Synthetase in Complex with Inhibitor

Enzymatic activity of Crystal Structure of Cryptosporidium Parvum -Plasmodium Falciparum Mutant Lysyl Trna Synthetase in Complex with Inhibitor

All present enzymatic activity of Crystal Structure of Cryptosporidium Parvum -Plasmodium Falciparum Mutant Lysyl Trna Synthetase in Complex with Inhibitor:
6.1.1.6;

Protein crystallography data

The structure of Crystal Structure of Cryptosporidium Parvum -Plasmodium Falciparum Mutant Lysyl Trna Synthetase in Complex with Inhibitor, PDB code: 7zog was solved by A.Dawson, S.Wyllie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 64.90 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 73.103, 118.732, 143.454, 90, 90.69, 90
R / Rfree (%) 18.2 / 21

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Cryptosporidium Parvum -Plasmodium Falciparum Mutant Lysyl Trna Synthetase in Complex with Inhibitor (pdb code 7zog). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Cryptosporidium Parvum -Plasmodium Falciparum Mutant Lysyl Trna Synthetase in Complex with Inhibitor, PDB code: 7zog:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7zog

Go back to Fluorine Binding Sites List in 7zog
Fluorine binding site 1 out of 4 in the Crystal Structure of Cryptosporidium Parvum -Plasmodium Falciparum Mutant Lysyl Trna Synthetase in Complex with Inhibitor


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 Cryptosporidium Parvum -Plasmodium Falciparum Mutant Lysyl Trna Synthetase in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:29.6
occ:1.00
 F A:JE5701 0.0 29.6 1.0
C A:JE5701 1.3 29.1 1.0
C5 A:JE5701 2.3 24.9 1.0
C1 A:JE5701 2.3 27.8 1.0
CB A:GLU297 3.3 35.1 1.0
O A:ARG295 3.3 27.4 1.0
CB A:ARG295 3.5 27.9 1.0
C2 A:JE5701 3.6 28.8 1.0
C4 A:JE5701 3.6 26.2 1.0
CG A:GLU297 3.7 34.1 1.0
CA A:PRO305 3.9 31.7 1.0
C A:ARG295 4.0 29.8 1.0
C3 A:JE5701 4.1 25.7 1.0
CA A:GLU297 4.3 33.3 1.0
N A:PRO305 4.3 32.6 1.0
N A:GLU297 4.3 29.8 1.0
O A:ASN304 4.3 26.4 1.0
CA A:ARG295 4.3 29.0 1.0
O A:GLY298 4.3 35.5 1.0
C A:ASN304 4.5 30.8 1.0
O A:HOH1073 4.5 39.8 1.0
CB A:HIS303 4.6 25.9 1.0
CD2 A:HIS303 4.6 26.6 1.0
O A:PRO305 4.6 34.8 1.0
N A:GLY298 4.7 32.4 1.0
CG A:ARG295 4.7 29.9 1.0
C A:GLU297 4.7 35.7 1.0
C A:PRO305 4.8 32.8 1.0
CG A:PRO305 4.8 32.0 1.0
N1 A:JE5701 4.8 28.4 1.0
CB A:PRO305 4.8 32.5 1.0
C6 A:JE5701 4.8 27.6 1.0
CE1 A:PHE307 4.9 29.4 1.0
CD A:ARG295 4.9 29.3 1.0
CD A:PRO305 4.9 34.8 1.0
CG A:HIS303 5.0 25.1 1.0
C17 A:JE5701 5.0 27.7 1.0
C18 A:JE5701 5.0 30.6 1.0
N A:ARG295 5.0 25.6 1.0

Fluorine binding site 2 out of 4 in 7zog

Go back to Fluorine Binding Sites List in 7zog
Fluorine binding site 2 out of 4 in the Crystal Structure of Cryptosporidium Parvum -Plasmodium Falciparum Mutant Lysyl Trna Synthetase in Complex with Inhibitor


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 Cryptosporidium Parvum -Plasmodium Falciparum Mutant Lysyl Trna Synthetase in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F802

b:30.1
occ:1.00
 F B:JE5802 0.0 30.1 1.0
C B:JE5802 1.4 27.6 1.0
C5 B:JE5802 2.3 25.7 1.0
C1 B:JE5802 2.3 27.3 1.0
CB B:GLU297 3.3 30.2 1.0
O B:ARG295 3.3 26.3 1.0
CB B:ARG295 3.4 24.2 1.0
C2 B:JE5802 3.6 26.3 1.0
C4 B:JE5802 3.6 25.7 1.0
CG B:GLU297 3.8 34.6 1.0
CA B:PRO305 3.9 30.4 1.0
C B:ARG295 4.0 22.5 1.0
C3 B:JE5802 4.1 26.3 1.0
CA B:ARG295 4.2 24.9 1.0
O B:ASN304 4.2 32.1 1.0
N B:PRO305 4.3 31.6 1.0
N B:GLU297 4.3 29.4 1.0
CA B:GLU297 4.3 33.1 1.0
O B:GLY298 4.4 36.3 1.0
C B:ASN304 4.4 29.6 1.0
O B:PRO305 4.5 30.3 1.0
CG B:ARG295 4.6 26.8 1.0
CD2 B:HIS303 4.6 26.7 1.0
CB B:HIS303 4.6 29.2 1.0
C B:PRO305 4.7 30.1 1.0
O B:HOH1198 4.7 46.7 1.0
C B:GLU297 4.7 34.2 1.0
N B:GLY298 4.8 38.7 1.0
CD B:ARG295 4.8 26.8 1.0
CG B:PRO305 4.8 38.7 1.0
CE1 B:PHE307 4.8 27.7 1.0
CB B:PRO305 4.8 35.5 1.0
N1 B:JE5802 4.8 25.8 1.0
C6 B:JE5802 4.8 24.5 1.0
N B:ARG295 4.9 26.7 1.0
CD B:PRO305 4.9 36.1 1.0
CD1 B:PHE307 5.0 25.6 1.0

Fluorine binding site 3 out of 4 in 7zog

Go back to Fluorine Binding Sites List in 7zog
Fluorine binding site 3 out of 4 in the Crystal Structure of Cryptosporidium Parvum -Plasmodium Falciparum Mutant Lysyl Trna Synthetase in Complex with Inhibitor


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 Cryptosporidium Parvum -Plasmodium Falciparum Mutant Lysyl Trna Synthetase in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:32.5
occ:1.00
 F C:JE5803 0.0 32.5 1.0
C C:JE5803 1.4 31.2 1.0
C1 C:JE5803 2.3 30.1 1.0
C5 C:JE5803 2.3 30.8 1.0
O C:ARG295 3.3 31.8 1.0
CB C:GLU297 3.4 32.6 1.0
CB C:ARG295 3.5 30.0 1.0
C2 C:JE5803 3.6 29.9 1.0
C4 C:JE5803 3.6 30.1 1.0
CG C:GLU297 3.8 34.8 1.0
CA C:PRO305 3.9 33.7 1.0
C C:ARG295 4.0 32.0 1.0
C3 C:JE5803 4.1 28.1 1.0
N C:PRO305 4.3 34.4 1.0
CA C:ARG295 4.3 30.2 1.0
O C:ASN304 4.3 30.8 1.0
N C:GLU297 4.3 30.6 1.0
CA C:GLU297 4.3 34.7 1.0
O C:GLY298 4.3 38.0 1.0
C C:ASN304 4.5 31.5 1.0
O C:HOH1181 4.5 41.0 1.0
O C:PRO305 4.6 34.1 1.0
CG C:ARG295 4.6 31.2 1.0
CB C:HIS303 4.7 30.5 1.0
CD2 C:HIS303 4.7 26.3 1.0
CG C:PRO305 4.7 31.9 1.0
N C:GLY298 4.7 40.5 1.0
C C:PRO305 4.7 34.2 1.0
C C:GLU297 4.7 35.4 1.0
CB C:PRO305 4.7 34.5 1.0
N1 C:JE5803 4.8 30.0 1.0
CD C:ARG295 4.8 32.4 1.0
CE1 C:PHE307 4.8 26.3 1.0
C6 C:JE5803 4.8 28.4 1.0
N C:ARG295 4.9 27.6 1.0
CD C:PRO305 4.9 34.2 1.0
C17 C:JE5803 5.0 35.1 1.0
CD1 C:PHE307 5.0 26.6 1.0

Fluorine binding site 4 out of 4 in 7zog

Go back to Fluorine Binding Sites List in 7zog
Fluorine binding site 4 out of 4 in the Crystal Structure of Cryptosporidium Parvum -Plasmodium Falciparum Mutant Lysyl Trna Synthetase in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Cryptosporidium Parvum -Plasmodium Falciparum Mutant Lysyl Trna Synthetase in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F802

b:33.2
occ:1.00
 F D:JE5802 0.0 33.2 1.0
C D:JE5802 1.4 30.9 1.0
C5 D:JE5802 2.3 30.2 1.0
C1 D:JE5802 2.4 30.3 1.0
O D:ARG295 3.2 31.0 1.0
CB D:GLU297 3.3 33.3 1.0
CB D:ARG295 3.4 31.0 1.0
C4 D:JE5802 3.6 30.6 1.0
C2 D:JE5802 3.6 32.4 1.0
CG D:GLU297 3.8 37.3 1.0
CA D:PRO305 3.9 29.4 1.0
C D:ARG295 3.9 31.1 1.0
C3 D:JE5802 4.1 31.6 1.0
CA D:ARG295 4.2 28.0 1.0
N D:GLU297 4.2 35.1 1.0
O D:ASN304 4.3 31.8 1.0
CA D:GLU297 4.3 33.6 1.0
N D:PRO305 4.3 30.4 1.0
O D:GLY298 4.4 43.8 1.0
C D:ASN304 4.5 32.8 1.0
O D:PRO305 4.5 28.2 1.0
CG D:ARG295 4.6 31.0 1.0
O D:HOH1125 4.6 43.5 1.0
N D:GLY298 4.6 37.4 1.0
CB D:HIS303 4.6 32.0 1.0
C D:GLU297 4.7 34.1 1.0
CD2 D:HIS303 4.7 31.9 1.0
C D:PRO305 4.7 30.6 1.0
CD D:ARG295 4.8 32.5 1.0
CE1 D:PHE307 4.8 28.2 1.0
CB D:PRO305 4.8 31.3 1.0
N1 D:JE5802 4.8 34.5 1.0
C6 D:JE5802 4.8 27.8 1.0
CG D:PRO305 4.8 31.7 1.0
N D:ARG295 4.9 29.9 1.0
CD1 D:PHE307 5.0 27.4 1.0
CD D:PRO305 5.0 34.8 1.0

Reference:

R.Milne, N.Wiedemar, V.Corpas-Lopez, E.Moynihan, R.J.Wall, A.Dawson, D.A.Robinson, S.M.Shepherd, R.J.Smith, I.Hallyburton, J.M.Post, K.Dowers, L.S.Torrie, I.H.Gilbert, B.Baragana, S.Patterson, S.Wyllie. Toolkit of Approaches to Support Target-Focused Drug Discovery For Plasmodium Falciparum Lysyl Trna Synthetase. Acs Infect Dis. V. 8 1962 2022.
ISSN: ESSN 2373-8227
PubMed: 36037410
DOI: 10.1021/ACSINFECDIS.2C00364
Page generated: Fri Aug 2 16:18:19 2024

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