Fluorine in PDB 4nms: Cftr Associated Ligand (Cal)Pdz Domain Bound to Peptide ICAL36(Flb-K- 1) (Ansrwpts[4-Fluorobenzoic-Acyl-K]I)

The structure of Cftr Associated Ligand (Cal)Pdz Domain Bound to Peptide ICAL36(Flb-K- 1) (Ansrwpts[4-Fluorobenzoic-Acyl-K]I), PDB code: 4nms was solved by J.F.Amacher, D.R.Madden, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.54 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.275, 47.736, 97.776, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 20.7

The binding sites of Fluorine atom in the Cftr Associated Ligand (Cal)Pdz Domain Bound to Peptide ICAL36(Flb-K- 1) (Ansrwpts[4-Fluorobenzoic-Acyl-K]I) (pdb code 4nms). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Cftr Associated Ligand (Cal)Pdz Domain Bound to Peptide ICAL36(Flb-K- 1) (Ansrwpts[4-Fluorobenzoic-Acyl-K]I), PDB code: 4nms:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Cftr Associated Ligand (Cal)Pdz Domain Bound to Peptide ICAL36(Flb-K- 1) (Ansrwpts[4-Fluorobenzoic-Acyl-K]I)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cftr Associated Ligand (Cal)Pdz Domain Bound to Peptide ICAL36(Flb-K- 1) (Ansrwpts[4-Fluorobenzoic-Acyl-K]I) within 5.0Å range: probe atom residue distance (Å) B Occ C:F9 b:30.5 occ:1.00 F08 C:2KK9 0.0 30.5 1.0 C07 C:2KK9 1.3 27.1 1.0 C06 C:2KK9 2.3 27.1 1.0 C09 C:2KK9 2.4 24.0 1.0 O B:HOH435 3.2 30.6 1.0 CD B:PRO312 3.5 15.9 1.0 C05 C:2KK9 3.6 25.5 1.0 C10 C:2KK9 3.6 22.5 1.0 C04 C:2KK9 4.1 22.4 1.0 CG B:PRO312 4.2 13.2 1.0 O B:HOH462 4.4 15.4 1.0 O C:HOH113 4.5 27.6 1.0 N B:PRO312 4.6 12.3 1.0

Fluorine binding site 2 out of 2 in the Cftr Associated Ligand (Cal)Pdz Domain Bound to Peptide ICAL36(Flb-K- 1) (Ansrwpts[4-Fluorobenzoic-Acyl-K]I)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cftr Associated Ligand (Cal)Pdz Domain Bound to Peptide ICAL36(Flb-K- 1) (Ansrwpts[4-Fluorobenzoic-Acyl-K]I) within 5.0Å range: probe atom residue distance (Å) B Occ D:F9 b:40.6 occ:1.00 F08 D:2KK9 0.0 40.6 1.0 C07 D:2KK9 1.3 40.3 1.0 C09 D:2KK9 2.3 36.8 1.0 C06 D:2KK9 2.4 44.8 1.0 O D:HOH102 3.2 21.6 1.0 O D:HOH106 3.5 32.7 1.0 C10 D:2KK9 3.6 34.6 1.0 C05 D:2KK9 3.6 40.1 1.0 OG B:SER316 4.1 16.9 1.0 C04 D:2KK9 4.1 33.1 1.0 CB B:SER316 4.2 13.7 1.0 O B:HOH432 4.3 31.6 1.0 O B:SER316 4.6 18.0 1.0 OG1 D:THR7 4.7 17.6 1.0 C B:SER316 5.0 13.9 1.0

J.F.Amacher, R.Zhao, M.R.Spaller, D.R.Madden. Chemically Modified Peptide Scaffolds Target the Cftr-Associated Ligand Pdz Domain. Plos One V. 9 03650 2014.
ISSN: ESSN 1932-6203
PubMed: 25136860
DOI: 10.1371/JOURNAL.PONE.0103650