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Chlorine in PDB 4aw0: Human PDK1 Kinase Domain in Complex with Allosteric Compound PS182 Bound to the Pif-Pocket

Enzymatic activity of Human PDK1 Kinase Domain in Complex with Allosteric Compound PS182 Bound to the Pif-Pocket

All present enzymatic activity of Human PDK1 Kinase Domain in Complex with Allosteric Compound PS182 Bound to the Pif-Pocket:
2.7.11.1;

Protein crystallography data

The structure of Human PDK1 Kinase Domain in Complex with Allosteric Compound PS182 Bound to the Pif-Pocket, PDB code: 4aw0 was solved by J.O.Schulze, K.Busschots, L.A.Lopez-Garcia, C.Lammi, A.Stroba, S.Zeuzem, A.Piiper, P.M.Alzari, S.Neimanis, J.M.Arencibia, M.Engel, R.M.Biondi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.427 / 1.43
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 148.270, 44.010, 47.390, 90.00, 101.57, 90.00
R / Rfree (%) 17.04 / 18.83

Other elements in 4aw0:

The structure of Human PDK1 Kinase Domain in Complex with Allosteric Compound PS182 Bound to the Pif-Pocket also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human PDK1 Kinase Domain in Complex with Allosteric Compound PS182 Bound to the Pif-Pocket (pdb code 4aw0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Human PDK1 Kinase Domain in Complex with Allosteric Compound PS182 Bound to the Pif-Pocket, PDB code: 4aw0:

Chlorine binding site 1 out of 1 in 4aw0

Go back to Chlorine Binding Sites List in 4aw0
Chlorine binding site 1 out of 1 in the Human PDK1 Kinase Domain in Complex with Allosteric Compound PS182 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 Compound PS182 Bound to the Pif-Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl600

b:41.0
occ:1.00
 CL7 A:MJF600 0.0 41.0 1.0
C5 A:MJF600 1.8 32.7 1.0
C6 A:MJF600 2.7 32.7 1.0
C4 A:MJF600 2.8 32.5 1.0
HG13 A:ILE119 3.0 50.4 1.0
HG2 A:LYS115 3.1 42.4 1.0
HD12 A:ILE119 3.2 51.5 1.0
HG23 A:VAL124 3.3 40.6 1.0
HD12 A:LEU155 3.3 37.9 1.0
HB3 A:LYS115 3.5 41.1 1.0
HA A:LYS115 3.6 39.2 1.0
CG1 A:ILE119 3.7 42.0 1.0
HG12 A:ILE119 3.8 50.4 1.0
CD1 A:ILE119 3.8 42.9 1.0
HG22 A:ILE118 3.9 43.5 1.0
HG23 A:ILE118 3.9 43.5 1.0
CG A:LYS115 3.9 35.4 1.0
HB A:ILE118 4.0 42.2 1.0
C1 A:MJF600 4.0 32.0 1.0
CB A:LYS115 4.0 34.3 1.0
HE2 A:LYS115 4.0 45.8 1.0
HD13 A:ILE119 4.1 51.5 1.0
C3 A:MJF600 4.1 31.9 1.0
CG2 A:VAL124 4.1 33.9 1.0
O A:LYS115 4.1 37.2 1.0
HG22 A:VAL124 4.2 40.6 1.0
CA A:LYS115 4.2 32.7 1.0
CD1 A:LEU155 4.3 31.6 1.0
CG2 A:ILE118 4.3 36.3 1.0
HD3 A:LYS115 4.4 45.8 1.0
HD22 A:LEU155 4.5 38.3 1.0
HD13 A:LEU155 4.5 37.9 1.0
HG21 A:VAL124 4.5 40.6 1.0
C2 A:MJF600 4.6 31.4 1.0
CD A:LYS115 4.6 38.1 1.0
HG11 A:VAL124 4.6 41.5 1.0
C A:LYS115 4.6 35.0 1.0
HG3 A:LYS115 4.6 42.4 1.0
CB A:ILE118 4.7 35.1 1.0
HD11 A:ILE119 4.7 51.5 1.0
HD11 A:LEU155 4.7 37.9 1.0
CE A:LYS115 4.8 38.1 1.0
H A:ILE119 4.9 44.1 1.0
HG A:LEU155 4.9 36.2 1.0
HB2 A:LYS115 5.0 41.1 1.0
HA A:VAL124 5.0 38.3 1.0

Reference:

K.Busschots, L.A.Lopez-Garcia, C.Lammi, A.Stroba, S.Zeuzem, A.Piiper, P.M.Alzari, S.Neimanis, J.M.Arencibia, M.Engel, J.O.Schulze, R.M.Biondi. Substrate-Selective Inhibition of Protein Kinase PDK1 By Small Compounds That Bind to the Pif-Pocket Allosteric Docking Site. Chem.Biol. V. 19 1152 2012.
ISSN: ISSN 1074-5521
PubMed: 22999883
DOI: 10.1016/J.CHEMBIOL.2012.07.017
Page generated: Sun Jul 21 09:28:12 2024

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