Chlorine in PDB 8cov: Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid

Enzymatic activity of Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid

All present enzymatic activity of Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid:
2.3.1.179;

Protein crystallography data

The structure of Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid, PDB code: 8cov was solved by C.Georgiou, R.Brenk, L.O.Espeland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 51.22 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 71.392, 65.344, 84.223, 90, 102.32, 90
R / Rfree (%) 16.8 / 19.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid (pdb code 8cov). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid, PDB code: 8cov:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 8cov

Go back to Chlorine Binding Sites List in 8cov
Chlorine binding site 1 out of 3 in the Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:42.6
occ:1.00
CL1 A:VBR502 0.0 42.6 1.0
C8 A:VBR502 1.7 44.5 1.0
C9 A:VBR502 2.7 44.1 1.0
C6 A:VBR502 2.7 42.9 1.0
C7 A:VBR502 3.1 50.2 1.0
O2 A:VBR502 3.2 49.0 1.0
O A:THR271 3.5 33.8 1.0
O A:HOH650 3.6 23.8 1.0
C A:GLY399 3.7 24.1 1.0
CA A:GLY399 3.8 23.9 1.0
CD1 A:PHE400 3.8 29.7 1.0
O1 A:VBR502 3.9 52.0 1.0
N A:PHE400 3.9 24.0 1.0
C10 A:VBR502 4.0 40.8 1.0
C5 A:VBR502 4.0 43.0 1.0
CE1 A:PHE400 4.1 29.2 1.0
O A:PHE398 4.1 23.9 1.0
N A:GLY399 4.1 20.9 1.0
O A:GLY399 4.1 19.9 1.0
C A:PHE398 4.2 22.9 1.0
C4 A:VBR502 4.5 38.0 1.0
OE1 A:GLN164 4.6 24.1 1.0
NE2 A:GLN164 4.6 28.7 1.0
CD A:GLN164 4.7 27.8 1.0
CA A:PHE400 4.7 24.9 1.0
C A:THR271 4.7 27.4 1.0
O A:HOH695 4.8 40.4 1.0
O A:HOH733 4.9 29.1 1.0
NE2 A:HIS304 5.0 30.8 1.0
CG A:PHE400 5.0 27.6 1.0

Chlorine binding site 2 out of 3 in 8cov

Go back to Chlorine Binding Sites List in 8cov
Chlorine binding site 2 out of 3 in the Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl513

b:70.2
occ:1.00
CL1 A:VBR513 0.0 70.2 1.0
C8 A:VBR513 1.7 45.7 1.0
C9 A:VBR513 2.7 39.7 1.0
C6 A:VBR513 2.7 44.7 1.0
O2 A:VBR513 3.0 61.4 1.0
C7 A:VBR513 3.1 53.7 1.0
OD1 B:ASN177 3.2 35.6 1.0
CE A:MET173 3.2 45.2 1.0
CG A:MET173 3.9 31.1 1.0
CB A:ARG176 3.9 23.0 1.0
C10 A:VBR513 4.0 40.6 1.0
CG A:ARG176 4.0 23.6 1.0
C5 A:VBR513 4.0 42.3 1.0
SD A:MET173 4.2 42.5 1.0
O1 A:VBR513 4.2 53.7 1.0
CB A:MET173 4.3 25.1 1.0
CA A:MET173 4.4 20.8 1.0
CG B:ASN177 4.4 24.4 1.0
C4 A:VBR513 4.5 38.7 1.0
O A:MET173 4.8 19.5 1.0

Chlorine binding site 3 out of 3 in 8cov

Go back to Chlorine Binding Sites List in 8cov
Chlorine binding site 3 out of 3 in the Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl504

b:46.3
occ:1.00
CL1 B:VBR504 0.0 46.3 1.0
C8 B:VBR504 1.7 47.5 1.0
C9 B:VBR504 2.7 44.7 1.0
C6 B:VBR504 2.7 47.4 1.0
C7 B:VBR504 3.1 49.2 1.0
O2 B:VBR504 3.3 46.8 1.0
O B:THR271 3.5 37.7 1.0
O B:HOH715 3.5 26.8 1.0
CD1 B:PHE400 3.6 28.7 1.0
C B:GLY399 3.7 23.8 1.0
O1 B:VBR504 3.7 46.7 1.0
CE1 B:PHE400 3.8 28.8 1.0
N B:PHE400 3.9 23.7 1.0
CA B:GLY399 3.9 23.9 1.0
C10 B:VBR504 4.0 41.6 1.0
C5 B:VBR504 4.0 46.0 1.0
O B:GLY399 4.1 21.6 1.0
O B:PHE398 4.2 29.4 1.0
N B:GLY399 4.2 22.9 1.0
C B:PHE398 4.4 26.3 1.0
C4 B:VBR504 4.5 45.4 1.0
CA B:PHE400 4.6 24.2 1.0
NE2 B:GLN164 4.6 30.4 1.0
C B:THR271 4.6 33.9 1.0
O B:HOH768 4.7 43.5 1.0
OE1 B:GLN164 4.7 23.1 1.0
O B:HOH757 4.7 30.8 1.0
CD B:GLN164 4.8 26.6 1.0
CG B:PHE400 4.8 24.9 1.0

Reference:

C.Georgiou, L.O.Espeland, H.Bukya, V.Yadrykhinsky, B.E.Haug, P.Mainkar, R.Brenk. New Starting Points For Antibiotics Targeting P. Aeruginosa Fabf Discovered By Crystallographic Fragment Screening Followed By Hit Expansion Chemrxiv 2023.
ISSN: ISSN 2573-2293
DOI: 10.26434/CHEMRXIV-2023-CWK25
Page generated: Tue Jul 30 08:05:04 2024

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