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

Protein crystallography data

The structure of Cftr Associated Ligand (Cal) Pdz Domain Bound to Peptide ICAL36(Tfa-K- 1) (Ansrwpts[Tfa-Acyl-K]I), PDB code: 4nmt 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 / 19.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Cftr Associated Ligand (Cal) Pdz Domain Bound to Peptide ICAL36(Tfa-K- 1) (Ansrwpts[Tfa-Acyl-K]I) (pdb code 4nmt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Cftr Associated Ligand (Cal) Pdz Domain Bound to Peptide ICAL36(Tfa-K- 1) (Ansrwpts[Tfa-Acyl-K]I), PDB code: 4nmt:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4nmt

Go back to Fluorine Binding Sites List in 4nmt
Fluorine binding site 1 out of 6 in the Cftr Associated Ligand (Cal) Pdz Domain Bound to Peptide ICAL36(Tfa-K- 1) (Ansrwpts[Tfa-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(Tfa-K- 1) (Ansrwpts[Tfa-Acyl-K]I) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F9

b:16.8
occ:0.98
 FI1 C:FAK9 0.0 16.8 1.0
CT C:FAK9 1.3 15.1 1.0
FI3 C:FAK9 2.2 13.9 1.0
FI2 C:FAK9 2.2 15.8 1.0
CH C:FAK9 2.3 8.6 1.0
NZ C:FAK9 2.7 9.7 1.0
O C:HOH112 3.0 22.2 1.0
O B:HOH548 3.2 29.9 1.0
O C:HOH113 3.3 28.4 1.0
OH C:FAK9 3.5 9.1 1.0
O C:HOH109 3.7 23.8 1.0
CG2 B:VAL370 4.0 31.0 1.0
O A:HOH541 4.0 26.5 1.0
CE C:FAK9 4.2 10.2 1.0
CG B:PRO312 4.5 9.6 1.0
O B:HOH537 4.6 25.4 1.0
O C:HOH103 4.8 11.2 1.0
CD C:FAK9 4.9 11.5 1.0
O C:HOH101 5.0 6.0 1.0

Fluorine binding site 2 out of 6 in 4nmt

Go back to Fluorine Binding Sites List in 4nmt
Fluorine binding site 2 out of 6 in the Cftr Associated Ligand (Cal) Pdz Domain Bound to Peptide ICAL36(Tfa-K- 1) (Ansrwpts[Tfa-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(Tfa-K- 1) (Ansrwpts[Tfa-Acyl-K]I) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F9

b:15.8
occ:0.98
 FI2 C:FAK9 0.0 15.8 1.0
CT C:FAK9 1.3 15.1 1.0
FI3 C:FAK9 2.2 13.9 1.0
FI1 C:FAK9 2.2 16.8 1.0
CH C:FAK9 2.3 8.6 1.0
OH C:FAK9 2.7 9.1 1.0
O C:HOH103 3.1 11.2 1.0
O C:HOH101 3.3 6.0 1.0
O C:HOH109 3.3 23.8 1.0
NZ C:FAK9 3.6 9.7 1.0
O B:HOH522 3.6 13.7 1.0
CG B:PRO312 3.8 9.6 1.0
CD2 B:LEU337 4.0 6.4 1.0
O B:HOH548 4.0 29.9 1.0
O B:HOH553 4.6 31.8 1.0
CB B:PRO312 4.7 10.1 1.0
CE C:FAK9 4.9 10.2 1.0
CD B:PRO312 4.9 10.1 1.0
O A:HOH541 5.0 26.5 1.0
O C:HOH112 5.0 22.2 1.0

Fluorine binding site 3 out of 6 in 4nmt

Go back to Fluorine Binding Sites List in 4nmt
Fluorine binding site 3 out of 6 in the Cftr Associated Ligand (Cal) Pdz Domain Bound to Peptide ICAL36(Tfa-K- 1) (Ansrwpts[Tfa-Acyl-K]I)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Cftr Associated Ligand (Cal) Pdz Domain Bound to Peptide ICAL36(Tfa-K- 1) (Ansrwpts[Tfa-Acyl-K]I) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F9

b:13.9
occ:0.98
 FI3 C:FAK9 0.0 13.9 1.0
CT C:FAK9 1.3 15.1 1.0
FI1 C:FAK9 2.2 16.8 1.0
FI2 C:FAK9 2.2 15.8 1.0
CH C:FAK9 2.3 8.6 1.0
OH C:FAK9 2.9 9.1 1.0
NZ C:FAK9 3.2 9.7 1.0
CG B:PRO312 3.5 9.6 1.0
CG2 B:VAL370 3.6 31.0 1.0
O B:HOH537 3.7 25.4 1.0
CG1 B:VAL368 3.8 5.7 1.0
CB B:ALA335 3.9 7.8 1.0
CD2 B:LEU337 3.9 6.4 1.0
CB B:PRO312 4.4 10.1 1.0
O B:HOH548 4.5 29.9 1.0
CE C:FAK9 4.5 10.2 1.0
O C:HOH112 4.7 22.2 1.0
CD B:PRO312 4.7 10.1 1.0
O C:HOH101 4.9 6.0 1.0
O C:HOH113 4.9 28.4 1.0
CB B:VAL370 5.0 23.3 1.0

Fluorine binding site 4 out of 6 in 4nmt

Go back to Fluorine Binding Sites List in 4nmt
Fluorine binding site 4 out of 6 in the Cftr Associated Ligand (Cal) Pdz Domain Bound to Peptide ICAL36(Tfa-K- 1) (Ansrwpts[Tfa-Acyl-K]I)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Cftr Associated Ligand (Cal) Pdz Domain Bound to Peptide ICAL36(Tfa-K- 1) (Ansrwpts[Tfa-Acyl-K]I) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F9

b:33.1
occ:0.85
 FI1 D:FAK9 0.0 33.1 0.8
CT D:FAK9 1.3 33.4 0.8
FI3 D:FAK9 2.2 41.9 0.8
FI2 D:FAK9 2.2 26.1 0.8
CH D:FAK9 2.3 28.1 0.8
OH D:FAK9 2.7 30.5 0.8
NZ D:FAK9 3.4 25.5 1.0
OE2 B:GLU317 3.5 48.3 1.0
CD B:GLU317 3.6 41.0 1.0
OE1 B:GLU317 3.6 37.7 1.0
O D:HOH108 3.7 44.3 1.0
CG B:GLU317 4.4 26.8 1.0
CE D:FAK9 4.7 25.4 1.0
OG B:SER302 4.8 10.9 1.0

Fluorine binding site 5 out of 6 in 4nmt

Go back to Fluorine Binding Sites List in 4nmt
Fluorine binding site 5 out of 6 in the Cftr Associated Ligand (Cal) Pdz Domain Bound to Peptide ICAL36(Tfa-K- 1) (Ansrwpts[Tfa-Acyl-K]I)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Cftr Associated Ligand (Cal) Pdz Domain Bound to Peptide ICAL36(Tfa-K- 1) (Ansrwpts[Tfa-Acyl-K]I) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F9

b:26.1
occ:0.85
 FI2 D:FAK9 0.0 26.1 0.8
CT D:FAK9 1.3 33.4 0.8
FI1 D:FAK9 2.2 33.1 0.8
FI3 D:FAK9 2.2 41.9 0.8
CH D:FAK9 2.3 28.1 0.8
NZ D:FAK9 2.6 25.5 1.0
OG B:SER302 2.9 10.9 1.0
CD B:GLU317 3.2 41.0 1.0
CB B:SER302 3.3 9.3 1.0
OE1 B:GLU317 3.3 37.7 1.0
CG B:GLU317 3.4 26.8 1.0
OH D:FAK9 3.5 30.5 0.8
O D:HOH108 3.5 44.3 1.0
OE2 B:GLU317 3.8 48.3 1.0
CG2 D:THR7 3.8 11.5 1.0
CB B:GLU317 4.1 15.6 1.0
CE D:FAK9 4.1 25.4 1.0
O D:HOH103 4.2 18.2 1.0
CE1 B:HIS319 4.5 15.4 0.5
OG B:SER316 4.5 11.5 1.0
CA B:SER302 4.8 6.9 1.0
NE2 B:HIS319 4.8 16.7 0.5
CB D:THR7 5.0 10.5 1.0

Fluorine binding site 6 out of 6 in 4nmt

Go back to Fluorine Binding Sites List in 4nmt
Fluorine binding site 6 out of 6 in the Cftr Associated Ligand (Cal) Pdz Domain Bound to Peptide ICAL36(Tfa-K- 1) (Ansrwpts[Tfa-Acyl-K]I)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Cftr Associated Ligand (Cal) Pdz Domain Bound to Peptide ICAL36(Tfa-K- 1) (Ansrwpts[Tfa-Acyl-K]I) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F9

b:41.9
occ:0.85
 FI3 D:FAK9 0.0 41.9 0.8
CT D:FAK9 1.3 33.4 0.8
FI1 D:FAK9 2.2 33.1 0.8
FI2 D:FAK9 2.2 26.1 0.8
CH D:FAK9 2.3 28.1 0.8
OH D:FAK9 3.0 30.5 0.8
NZ D:FAK9 3.2 25.5 1.0
CG2 D:THR7 3.4 11.5 1.0
O D:HOH108 3.6 44.3 1.0
CB D:THR7 3.9 10.5 1.0
OG1 D:THR7 4.3 14.4 1.0
O D:HOH103 4.3 18.2 1.0
CE D:FAK9 4.4 25.4 1.0
OG B:SER302 4.6 10.9 1.0
CB B:SER302 4.9 9.3 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: Thu Aug 1 04:22:11 2024

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