Chlorine in PDB 8qer: Pseudomonas Aeruginosa Fabf C164A in Complex with 4-(1H-Pyrazole-3- Carbonylamino)Pentanoic Acid

Enzymatic activity of Pseudomonas Aeruginosa Fabf C164A in Complex with 4-(1H-Pyrazole-3- Carbonylamino)Pentanoic Acid

All present enzymatic activity of Pseudomonas Aeruginosa Fabf C164A in Complex with 4-(1H-Pyrazole-3- Carbonylamino)Pentanoic Acid:
2.3.1.179;

Protein crystallography data

The structure of Pseudomonas Aeruginosa Fabf C164A in Complex with 4-(1H-Pyrazole-3- Carbonylamino)Pentanoic Acid, PDB code: 8qer was solved by V.Yadrykhins'ky, R.Brenk, C.Georgiou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.76 / 1.95
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 100.322, 103.969, 140.729, 90, 90, 90
R / Rfree (%) 18.6 / 24.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pseudomonas Aeruginosa Fabf C164A in Complex with 4-(1H-Pyrazole-3- Carbonylamino)Pentanoic Acid (pdb code 8qer). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Pseudomonas Aeruginosa Fabf C164A in Complex with 4-(1H-Pyrazole-3- Carbonylamino)Pentanoic Acid, PDB code: 8qer:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 8qer

Go back to Chlorine Binding Sites List in 8qer
Chlorine binding site 1 out of 4 in the Pseudomonas Aeruginosa Fabf C164A in Complex with 4-(1H-Pyrazole-3- Carbonylamino)Pentanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pseudomonas Aeruginosa Fabf C164A in Complex with 4-(1H-Pyrazole-3- Carbonylamino)Pentanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl511

b:39.9
occ:1.00
 OG1 A:THR217 2.9 27.8 1.0
N A:THR217 3.4 37.2 1.0
CD A:PRO216 3.5 35.8 1.0
CA A:GLU215 3.5 40.5 1.0
C A:GLU215 3.5 38.3 1.0
N A:PRO216 3.5 37.8 1.0
CB A:THR217 3.7 31.6 1.0
CG2 A:THR217 3.7 28.5 1.0
CB A:GLU215 4.0 42.0 1.0
CA A:THR217 4.1 30.7 1.0
O A:GLU215 4.1 37.4 1.0
C A:PRO216 4.3 37.0 1.0
CA A:PRO216 4.4 36.5 1.0
CG A:PRO216 4.6 38.7 1.0
CB A:PRO216 4.6 37.7 1.0
N A:ARG218 4.7 31.3 1.0
CG A:GLU215 4.7 45.6 1.0
O A:ASP214 4.7 40.9 1.0
N A:GLU215 4.7 41.3 1.0
NH1 A:ARG218 4.8 36.3 1.0
CD A:ARG218 4.8 43.3 1.0
C A:THR217 4.8 31.3 1.0

Chlorine binding site 2 out of 4 in 8qer

Go back to Chlorine Binding Sites List in 8qer
Chlorine binding site 2 out of 4 in the Pseudomonas Aeruginosa Fabf C164A in Complex with 4-(1H-Pyrazole-3- Carbonylamino)Pentanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pseudomonas Aeruginosa Fabf C164A in Complex with 4-(1H-Pyrazole-3- Carbonylamino)Pentanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl512

b:79.7
occ:1.00
 OD1 A:ASN118 3.7 35.9 1.0
OG A:SER121 3.8 52.5 1.0
CG A:ASN118 4.1 39.4 1.0
ND2 A:ASN118 4.1 37.0 1.0
O A:ARG129 4.4 49.1 1.0
CB A:SER131 4.6 39.8 1.0
O A:ASN117 4.7 43.1 1.0
CB A:ASN117 4.7 54.5 1.0
N A:SER131 4.7 39.3 1.0
C A:ASN117 4.7 52.0 1.0
CB A:SER121 4.8 47.5 1.0
CA A:ASN118 4.8 42.9 1.0
N A:ASN118 4.8 44.5 1.0

Chlorine binding site 3 out of 4 in 8qer

Go back to Chlorine Binding Sites List in 8qer
Chlorine binding site 3 out of 4 in the Pseudomonas Aeruginosa Fabf C164A in Complex with 4-(1H-Pyrazole-3- Carbonylamino)Pentanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pseudomonas Aeruginosa Fabf C164A in Complex with 4-(1H-Pyrazole-3- Carbonylamino)Pentanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl509

b:64.2
occ:1.00
 ND2 B:ASN114 3.5 48.3 1.0
CG B:ASN114 3.7 51.0 1.0
OD1 B:ASN114 3.8 51.1 1.0
ND2 B:ASN118 3.9 36.3 1.0
CB B:SER131 3.9 39.1 1.0
OG B:SER131 4.0 37.2 1.0
CA B:PHE134 4.5 34.0 1.0
CB B:ASN114 4.6 45.4 1.0
N B:PHE134 4.7 36.5 1.0
C B:PHE133 4.8 42.1 1.0
O B:ARG69 4.8 46.5 1.0
CG B:ASN118 4.8 38.5 1.0
O B:PHE133 4.8 44.8 1.0
O B:LYS70 4.8 49.8 1.0
OD1 B:ASN118 4.9 37.4 1.0

Chlorine binding site 4 out of 4 in 8qer

Go back to Chlorine Binding Sites List in 8qer
Chlorine binding site 4 out of 4 in the Pseudomonas Aeruginosa Fabf C164A in Complex with 4-(1H-Pyrazole-3- Carbonylamino)Pentanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Pseudomonas Aeruginosa Fabf C164A in Complex with 4-(1H-Pyrazole-3- Carbonylamino)Pentanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl510

b:42.0
occ:1.00
 OG1 B:THR217 3.1 29.1 1.0
N B:THR217 3.4 31.5 1.0
N B:PRO216 3.5 38.1 1.0
CD B:PRO216 3.6 35.9 1.0
C B:GLU215 3.6 37.4 1.0
CA B:GLU215 3.6 41.0 1.0
CG2 B:THR217 3.6 33.4 1.0
CB B:THR217 3.7 33.5 1.0
CB B:GLU215 4.1 39.5 1.0
CA B:THR217 4.1 31.1 1.0
O B:GLU215 4.2 32.3 1.0
C B:PRO216 4.3 32.2 1.0
CA B:PRO216 4.4 32.7 1.0
CG B:PRO216 4.5 37.8 1.0
CG B:GLU215 4.6 42.8 1.0
N B:ARG218 4.7 32.0 1.0
O B:ASP214 4.8 34.0 1.0
CB B:PRO216 4.8 37.1 1.0
N B:GLU215 4.8 40.2 1.0
C B:THR217 4.8 31.6 1.0
NH1 B:ARG218 4.9 42.3 1.0
O B:HOH698 4.9 55.0 1.0
CD B:ARG218 5.0 43.1 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 11:58:29 2024

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