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

Protein crystallography data

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

Fluorine Binding Sites:

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 4nms

Go back to Fluorine Binding Sites List in 4nms
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 4nms

Go back to Fluorine Binding Sites List in 4nms
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

Reference:

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
Page generated: Sun Dec 13 12:09:05 2020

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