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Chlorine in PDB 4a06: Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket

Enzymatic activity of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket

All present enzymatic activity of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket:
2.7.11.1;

Protein crystallography data

The structure of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket, PDB code: 4a06 was solved by J.O.Schulze, L.A.Lopez-Garcia, W.Froehner, H.Zhang, J.Navratil, V.Hindie, S.Zeuzem, P.M.Alzari, S.Neimanis, M.Engel, R.M.Biondi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.526 / 2.00
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 148.390, 44.100, 47.300, 90.00, 100.07, 90.00
R / Rfree (%) 16.05 / 19.77

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 11;

Binding sites:

The binding sites of Chlorine atom in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket (pdb code 4a06). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 11 binding sites of Chlorine where determined in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket, PDB code: 4a06:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 11 in 4a06

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Chlorine binding site 1 out of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl600

b:80.0
occ:1.00
 CL1 A:A06600 0.0 80.0 1.0
C11 A:A06600 1.8 52.2 1.0
C12 A:A06600 2.7 54.4 1.0
C10 A:A06600 2.8 54.7 1.0
CG1 A:ILE119 3.3 43.6 1.0
CD1 A:ILE119 3.7 44.3 1.0
O A:LYS115 3.8 37.5 1.0
CG2 A:VAL124 3.8 43.4 1.0
CA A:LYS115 3.9 35.8 1.0
CB A:LYS115 4.0 33.8 1.0
C13 A:A06600 4.0 61.3 1.0
CG2 A:ILE118 4.1 37.9 1.0
C9 A:A06600 4.1 57.5 1.0
CB A:ILE118 4.1 32.7 1.0
CG A:LYS115 4.1 28.7 1.0
C A:LYS115 4.3 37.6 1.0
N A:ILE119 4.4 45.2 1.0
C8 A:A06600 4.6 59.5 1.0
CB A:ILE119 4.6 45.0 1.0
CD1 A:LEU155 4.7 34.3 1.0
CA A:ILE119 4.9 44.1 1.0
CG1 A:ILE118 5.0 31.9 1.0
CB A:VAL124 5.0 38.4 1.0

Chlorine binding site 2 out of 11 in 4a06

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Chlorine binding site 2 out of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl600

b:91.4
occ:1.00
 CL2 A:A06600 0.0 91.4 1.0
C4 A:A06600 1.8 61.1 1.0
C3 A:A06600 2.8 58.4 1.0
C5 A:A06600 2.8 59.8 1.0
CE1 A:PHE157 3.0 42.3 1.0
CZ A:PHE157 3.2 36.8 1.0
CD1 A:PHE157 3.3 38.5 1.0
O A:TYR156 3.5 18.2 1.0
CE2 A:PHE157 3.6 37.5 1.0
CG A:PHE157 3.7 28.4 1.0
CB A:LEU155 3.7 23.2 1.0
C A:TYR156 3.8 16.1 1.0
CD2 A:PHE157 3.9 36.4 1.0
CB A:THR148 3.9 34.8 1.0
N A:TYR156 3.9 14.9 1.0
CG2 A:THR148 3.9 32.4 1.0
C2 A:A06600 4.1 55.3 1.0
C6 A:A06600 4.1 59.0 1.0
N A:PHE157 4.2 14.7 1.0
CD1 A:LEU155 4.3 34.3 1.0
C A:LEU155 4.4 20.4 1.0
CA A:LEU155 4.5 17.6 1.0
CG A:LEU155 4.5 29.7 1.0
CA A:TYR156 4.5 15.1 1.0
CA A:PHE157 4.6 15.5 1.0
C1 A:A06600 4.6 58.3 1.0
O A:PHE149 4.6 20.7 1.0
CB A:PHE157 4.7 19.1 1.0
CD2 A:LEU155 4.7 29.2 1.0
CA A:THR148 4.8 19.7 1.0
OG1 A:THR148 4.9 36.0 1.0

Chlorine binding site 3 out of 11 in 4a06

Go back to Chlorine Binding Sites List in 4a06
Chlorine binding site 3 out of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl800

b:57.5
occ:1.00
 NZ A:LYS154 3.9 42.7 1.0
OH A:TYR156 4.0 27.3 1.0
CE2 A:TYR156 4.4 22.6 1.0
CD1 A:ILE112 4.4 27.2 1.0
CE1 A:PHE84 4.6 29.4 1.0
CZ A:PHE84 4.6 30.4 1.0
CZ A:TYR156 4.7 24.4 1.0
CD1 A:PHE84 4.7 28.1 1.0
CE2 A:PHE84 4.9 30.0 1.0
CD A:LYS154 4.9 36.3 1.0
CG A:PHE84 5.0 28.0 1.0

Chlorine binding site 4 out of 11 in 4a06

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Chlorine binding site 4 out of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl810

b:64.1
occ:1.00
 O A:HOH2018 3.2 28.7 1.0
O A:GLU107 3.9 22.9 1.0
CE1 A:TYR108 4.1 18.5 1.0
O A:HOH2017 4.1 33.8 1.0
OH A:TYR146 4.2 34.1 1.0
CZ A:TYR108 4.3 26.9 1.0
CZ A:TYR146 4.4 30.7 1.0
OH A:TYR108 4.4 32.2 1.0
CD A:ARG106 4.5 25.3 1.0
CB A:ARG106 4.5 22.0 1.0
CD1 A:TYR108 4.6 17.6 1.0
CG A:ARG106 4.6 25.7 1.0
CE2 A:TYR146 4.7 22.5 1.0
CE1 A:TYR146 4.9 31.5 1.0
NE A:ARG106 4.9 28.4 1.0
C A:GLU107 5.0 23.0 1.0

Chlorine binding site 5 out of 11 in 4a06

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Chlorine binding site 5 out of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl820

b:60.6
occ:1.00
 O A:TYR299 3.5 24.9 1.0
CE1 A:TYR299 4.0 16.1 1.0
OD1 A:ASP300 4.1 68.0 1.0
CZ A:TYR299 4.1 25.8 1.0
OH A:TYR299 4.4 24.9 1.0
CD1 A:TYR299 4.4 16.6 1.0
CE1 A:PHE301 4.5 17.4 1.0
C A:TYR299 4.5 24.3 1.0
CE2 A:TYR299 4.6 22.4 1.0
CA A:ASP300 4.8 30.1 1.0
OE2 A:GLU314 4.8 41.5 1.0
CD1 A:PHE301 4.8 20.9 1.0
CG A:TYR299 4.9 16.3 1.0
CD2 A:TYR299 4.9 21.4 1.0
O A:HOH2080 5.0 25.9 1.0

Chlorine binding site 6 out of 11 in 4a06

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Chlorine binding site 6 out of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl830

b:59.7
occ:1.00
 O A:HOH2042 3.3 41.1 1.0
NZ A:LYS337 3.9 34.0 1.0
C2 A:DMS700 4.0 46.7 1.0
O A:TRP347 4.1 25.5 1.0
CA A:GLU348 4.3 31.3 1.0
C A:TRP347 4.4 26.5 1.0
O A:HOH2041 4.5 25.4 1.0
CB A:TRP347 4.6 26.5 1.0
N A:GLU348 4.6 22.5 1.0
OE1 A:GLU194 4.7 32.0 1.0
OE2 A:GLU348 4.8 70.3 1.0
CG A:GLU348 4.8 54.1 1.0
CE A:LYS337 5.0 31.9 1.0

Chlorine binding site 7 out of 11 in 4a06

Go back to Chlorine Binding Sites List in 4a06
Chlorine binding site 7 out of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl840

b:64.4
occ:1.00
 O A:TYR146 3.7 20.1 1.0
C A:TYR146 4.1 20.7 1.0
CA A:PHE147 4.1 16.8 1.0
O A:LEU145 4.2 22.8 1.0
O A:HOH2001 4.2 34.7 1.0
N A:PHE147 4.3 17.1 1.0
CG A:LEU145 4.6 22.2 1.0
CD2 A:LEU145 4.6 24.1 1.0
C A:PHE147 4.7 18.9 1.0
N A:THR148 4.8 21.8 1.0
C A:LEU145 4.9 22.4 1.0

Chlorine binding site 8 out of 11 in 4a06

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Chlorine binding site 8 out of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl850

b:64.8
occ:1.00
 O A:LYS83 3.9 19.6 1.0
CA A:GLY85 4.0 20.8 1.0
O A:HOH2008 4.0 29.2 1.0
N A:GLY85 4.0 18.8 1.0
CB A:ARG100 4.4 23.0 1.0
C A:PHE84 4.4 22.5 1.0
N A:ARG100 4.4 19.4 1.0
O A:LEU98 4.5 18.9 1.0
CD2 A:LEU98 4.7 19.1 1.0
O A:PHE84 4.7 19.4 1.0
C A:LYS83 4.7 21.9 1.0
CG A:LEU98 4.8 22.4 1.0
C A:ALA99 4.8 19.4 1.0
CA A:ALA99 4.9 16.0 1.0
C A:LEU98 5.0 15.1 1.0
CD A:LYS83 5.0 46.2 1.0

Chlorine binding site 9 out of 11 in 4a06

Go back to Chlorine Binding Sites List in 4a06
Chlorine binding site 9 out of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl860

b:53.2
occ:0.60
 CL A:CL860 0.0 53.2 0.6
CL A:CL860 2.3 26.1 0.4
CG A:LYS308 3.9 22.0 1.0
CA A:LYS308 4.1 17.7 1.0
CB A:ASP311 4.2 26.9 1.0
O A:PRO307 4.3 22.9 1.0
N A:LYS308 4.3 21.1 1.0
C A:PRO307 4.4 21.7 1.0
CB A:LYS308 4.5 17.5 1.0
CG A:ASP311 4.5 36.1 1.0
O A:HOH2085 4.6 33.5 1.0
OD1 A:ASP311 4.7 38.1 1.0
CB A:PRO307 4.8 27.9 1.0
CD A:LYS308 4.9 23.5 1.0

Chlorine binding site 10 out of 11 in 4a06

Go back to Chlorine Binding Sites List in 4a06
Chlorine binding site 10 out of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the Pif-Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl860

b:26.1
occ:0.40
 CL A:CL860 0.0 26.1 0.4
CL A:CL860 2.3 53.2 0.6
CG A:ASP311 3.6 36.1 1.0
CB A:ASP311 3.7 26.9 1.0
OD2 A:ASP311 3.7 35.1 1.0
CG A:PRO340 3.9 27.0 1.0
CE1 A:HIS339 3.9 18.5 1.0
CB A:PRO340 4.0 23.6 1.0
CG A:LYS308 4.2 22.0 1.0
OD1 A:ASP311 4.2 38.1 1.0
NE2 A:HIS339 4.2 19.9 1.0
CA A:LYS308 4.3 17.7 1.0
CD A:PRO340 4.4 21.8 1.0
CB A:LYS308 4.4 17.5 1.0
O A:LYS308 4.8 16.7 1.0
ND1 A:HIS339 4.9 17.4 1.0
CD A:LYS308 4.9 23.5 1.0

Reference:

L.A.Lopez-Garcia, J.O.Schulze, W.Frohner, H.Zhang, E.Suss, N.Weber, J.Navratil, S.Amon, V.Hindie, S.Zeuzem, T.J.Jorgensen, P.M.Alzari, S.Neimanis, M.Engel, R.M.Biondi. Allosteric Regulation of Protein Kinase Pkczeta By the N- Terminal C1 Domain and Small Compounds to the Pif-Pocket. Chem.Biol. V. 18 1463 2011.
ISSN: ISSN 1074-5521
PubMed: 22118680
DOI: 10.1016/J.CHEMBIOL.2011.08.010
Page generated: Fri Jul 11 12:37:21 2025

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