Bromine in PDB 4nmv: Cftr Associated Ligand (Cal) Pdz Domain Bound to Peptide ICAL36(Brb-K- 1) (Ansrwpts[4-Bromobenzoic-Acyl-K]I)

The structure of Cftr Associated Ligand (Cal) Pdz Domain Bound to Peptide ICAL36(Brb-K- 1) (Ansrwpts[4-Bromobenzoic-Acyl-K]I), PDB code: 4nmv 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)	19.50 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.986, 47.944, 97.454, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 20.2

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

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Cftr Associated Ligand (Cal) Pdz Domain Bound to Peptide ICAL36(Brb-K- 1) (Ansrwpts[4-Bromobenzoic-Acyl-K]I) within 5.0Å range: probe atom residue distance (Å) B Occ C:Br9 b:27.7 occ:0.55 BR C:2KP9 0.0 27.7 0.6 C07 C:2KP9 1.9 15.0 0.6 C09 C:2KP9 2.9 19.3 0.6 C06 C:2KP9 2.9 15.7 0.6 CD B:PRO312 3.8 14.8 1.0 O B:GLY310 4.1 16.0 1.0 C10 C:2KP9 4.2 17.8 0.6 C05 C:2KP9 4.2 12.7 0.6 CA B:VAL311 4.6 13.2 1.0 C04 C:2KP9 4.7 15.9 0.6 CG B:PRO312 4.8 14.8 1.0 N B:PRO312 4.8 10.8 1.0 O B:HOH526 5.0 16.5 1.0

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Cftr Associated Ligand (Cal) Pdz Domain Bound to Peptide ICAL36(Brb-K- 1) (Ansrwpts[4-Bromobenzoic-Acyl-K]I) within 5.0Å range: probe atom residue distance (Å) B Occ D:Br9 b:22.5 occ:0.47 BR D:2KP9 0.0 22.5 0.5 C07 D:2KP9 1.9 18.4 0.5 C06 D:2KP9 2.9 21.0 0.5 C09 D:2KP9 2.9 26.3 0.5 O B:HOH559 3.5 37.6 1.0 O B:HOH532 3.7 23.6 1.0 O D:HOH103 3.9 19.2 1.0 O B:SER316 4.0 15.1 1.0 O D:HOH115 4.1 25.1 1.0 C05 D:2KP9 4.2 18.7 0.5 C10 D:2KP9 4.2 24.4 0.5 CB B:SER316 4.3 12.8 1.0 OG B:SER316 4.5 11.7 1.0 OE1 B:GLU317 4.5 46.2 1.0 O B:HOH552 4.7 27.4 1.0 C04 D:2KP9 4.7 15.2 0.5 C B:SER316 4.7 12.9 1.0 O B:HOH572 4.9 27.8 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