Chlorine in PDB 3orx: PDK1 Mutant Bound to Allosteric Disulfide Fragment Inhibitor 1F8

All present enzymatic activity of PDK1 Mutant Bound to Allosteric Disulfide Fragment Inhibitor 1F8:
2.7.11.1;

The structure of PDK1 Mutant Bound to Allosteric Disulfide Fragment Inhibitor 1F8, PDB code: 3orx was solved by J.D.Sadowsky, J.A.Wells, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.25 / 2.20
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	40.289, 115.870, 145.718, 91.76, 89.99, 95.41
R / Rfree (%)	20.8 / 24.3

The binding sites of Chlorine atom in the PDK1 Mutant Bound to Allosteric Disulfide Fragment Inhibitor 1F8 (pdb code 3orx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the PDK1 Mutant Bound to Allosteric Disulfide Fragment Inhibitor 1F8, PDB code: 3orx:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the PDK1 Mutant Bound to Allosteric Disulfide Fragment Inhibitor 1F8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PDK1 Mutant Bound to Allosteric Disulfide Fragment Inhibitor 1F8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2 b:45.5 occ:1.00 O A:HOH412 2.7 32.1 1.0 O F:HOH380 3.5 31.1 1.0 N A:GLU348 3.5 26.8 1.0 CB A:GLU348 3.7 36.2 1.0 N A:TRP347 3.7 21.0 1.0 C A:THR346 3.8 31.9 1.0 O F:HOH1137 3.8 43.9 1.0 CB A:THR346 3.9 36.3 1.0 CA A:THR346 3.9 30.3 1.0 CG A:GLU348 4.0 33.6 1.0 CA A:GLU348 4.1 34.2 1.0 O A:HOH1273 4.1 44.2 1.0 O A:THR346 4.4 24.8 1.0 C A:TRP347 4.5 25.3 1.0 CG2 A:THR346 4.5 42.4 1.0 CA A:TRP347 4.6 24.5 1.0 O F:HOH371 4.6 26.1 1.0 N A:ASN349 4.8 26.5 1.0 C A:GLU348 4.9 48.9 1.0

Chlorine binding site 2 out of 4 in the PDK1 Mutant Bound to Allosteric Disulfide Fragment Inhibitor 1F8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of PDK1 Mutant Bound to Allosteric Disulfide Fragment Inhibitor 1F8 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl5 b:44.4 occ:1.00 O B:HOH1082 2.8 31.4 1.0 N B:GLU348 3.3 30.8 1.0 O H:HOH371 3.4 34.4 1.0 CB B:GLU348 3.5 35.5 1.0 O H:HOH791 3.6 34.4 1.0 N B:TRP347 3.7 24.7 1.0 CG B:GLU348 3.8 35.7 1.0 C B:THR346 3.8 28.7 1.0 CA B:GLU348 4.0 35.9 1.0 CB B:THR346 4.0 34.7 1.0 CA B:THR346 4.0 33.4 1.0 C B:TRP347 4.4 26.8 1.0 O B:THR346 4.4 24.2 1.0 CA B:TRP347 4.5 25.8 1.0 O H:HOH767 4.7 35.5 1.0 CG2 B:THR346 4.7 38.9 1.0 N B:ASN349 4.7 31.9 1.0 C B:GLU348 4.8 45.8 1.0

Chlorine binding site 3 out of 4 in the PDK1 Mutant Bound to Allosteric Disulfide Fragment Inhibitor 1F8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of PDK1 Mutant Bound to Allosteric Disulfide Fragment Inhibitor 1F8 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl6 b:46.6 occ:1.00 O C:HOH1186 2.7 42.9 1.0 O C:HOH884 2.9 50.1 1.0 N C:GLU348 3.6 29.6 1.0 N C:TRP347 3.6 27.3 1.0 C C:THR346 3.8 31.6 1.0 CA C:THR346 3.9 31.9 1.0 CB C:THR346 3.9 37.5 1.0 CB C:GLU348 3.9 36.9 1.0 CG C:GLU348 4.1 34.1 1.0 CA C:GLU348 4.3 36.2 1.0 O C:THR346 4.4 24.3 1.0 CG2 C:THR346 4.5 44.4 1.0 CA C:TRP347 4.5 26.3 1.0 C C:TRP347 4.5 28.6 1.0 CB C:TRP347 5.0 19.8 1.0 O C:HOH900 5.0 47.2 1.0

Chlorine binding site 4 out of 4 in the PDK1 Mutant Bound to Allosteric Disulfide Fragment Inhibitor 1F8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of PDK1 Mutant Bound to Allosteric Disulfide Fragment Inhibitor 1F8 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl360 b:50.4 occ:1.00 O D:HOH1237 2.8 36.3 1.0 N D:GLU348 3.3 30.7 1.0 CB D:GLU348 3.6 37.2 1.0 N D:TRP347 3.6 27.8 1.0 C D:THR346 3.7 30.2 1.0 CG D:GLU348 3.9 32.6 1.0 CB D:THR346 3.9 38.8 1.0 CA D:THR346 3.9 33.6 1.0 CA D:GLU348 4.0 37.2 1.0 O D:THR346 4.3 26.9 1.0 C D:TRP347 4.3 27.5 1.0 CA D:TRP347 4.4 24.7 1.0 CG2 D:THR346 4.5 40.2 1.0 N D:ASN349 4.7 28.3 1.0 C D:GLU348 4.8 46.2 1.0 CB D:TRP347 5.0 19.7 1.0

J.D.Sadowsky, M.A.Burlingame, D.W.Wolan, C.L.Mcclendon, M.P.Jacobson, J.A.Wells. Turning A Protein Kinase on or Off From A Single Allosteric Site Via Disulfide Trapping. Proc.Natl.Acad.Sci.Usa V. 108 6056 2011.
ISSN: ISSN 0027-8424
PubMed: 21430264
DOI: 10.1073/PNAS.1102376108