Atomistry » Chlorine » PDB 4aqi-4azo » 4aw0
Atomistry »
  Chlorine »
    PDB 4aqi-4azo »
      4aw0 »

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

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy