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Manganese in PDB 4aw1: Human PDK1 Kinase Domain in Complex with Allosteric Compound PS210 Bound to the Pif-Pocket

Enzymatic activity of Human PDK1 Kinase Domain in Complex with Allosteric Compound PS210 Bound to the Pif-Pocket

All present enzymatic activity of Human PDK1 Kinase Domain in Complex with Allosteric Compound PS210 Bound to the Pif-Pocket:
2.7.11.1;

Protein crystallography data

The structure of Human PDK1 Kinase Domain in Complex with Allosteric Compound PS210 Bound to the Pif-Pocket, PDB code: 4aw1 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) 36.301 / 1.68
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 145.650, 42.670, 46.330, 90.00, 98.52, 90.00
R / Rfree (%) 16.41 / 18.58

Other elements in 4aw1:

The structure of Human PDK1 Kinase Domain in Complex with Allosteric Compound PS210 Bound to the Pif-Pocket also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Chlorine (Cl) 3 atoms
Sodium (Na) 2 atoms

Manganese Binding Sites:

The binding sites of Manganese atom in the Human PDK1 Kinase Domain in Complex with Allosteric Compound PS210 Bound to the Pif-Pocket (pdb code 4aw1). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total only one binding site of Manganese was determined in the Human PDK1 Kinase Domain in Complex with Allosteric Compound PS210 Bound to the Pif-Pocket, PDB code: 4aw1:

Manganese binding site 1 out of 1 in 4aw1

Go back to Manganese Binding Sites List in 4aw1
Manganese binding site 1 out of 1 in the Human PDK1 Kinase Domain in Complex with Allosteric Compound PS210 Bound to the Pif-Pocket


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Human PDK1 Kinase Domain in Complex with Allosteric Compound PS210 Bound to the Pif-Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn1364

b:48.3
occ:1.00
 O1B A:ATP1360 2.1 36.3 1.0
OD2 A:ASP223 2.4 31.1 1.0
OD1 A:ASP223 2.4 21.6 1.0
O1G A:ATP1360 2.5 49.9 1.0
CG A:ASP223 2.7 25.3 1.0
PB A:ATP1360 3.3 32.7 1.0
PG A:ATP1360 3.5 49.6 1.0
HZ2 A:LYS111 3.6 40.6 1.0
O3B A:ATP1360 3.6 38.9 1.0
O A:HOH2030 3.6 38.5 1.0
O A:HOH2095 3.8 35.4 1.0
NA A:NA1365 3.8 23.8 1.0
O3G A:ATP1360 4.0 50.0 1.0
HG21 A:THR226 4.0 43.8 1.0
HA3 A:GLY225 4.1 37.3 1.0
O2B A:ATP1360 4.2 39.0 1.0
CB A:ASP223 4.2 21.8 1.0
H A:GLY225 4.2 33.1 1.0
NZ A:LYS111 4.4 33.8 1.0
HB2 A:ASP223 4.4 26.2 1.0
O A:HOH2088 4.4 52.6 1.0
O3A A:ATP1360 4.5 28.9 1.0
HZ3 A:LYS111 4.6 40.6 1.0
O A:HOH2017 4.7 41.0 1.0
HB3 A:ASP223 4.7 26.2 1.0
HZ1 A:LYS111 4.7 40.6 1.0
HA A:ASP223 4.7 28.0 1.0
CG2 A:THR226 4.9 36.5 1.0
CA A:GLY225 4.9 31.1 1.0
N A:GLY225 4.9 27.6 1.0
O2G A:ATP1360 4.9 50.0 1.0
OD2 A:ASP205 4.9 27.5 1.0
H A:THR226 4.9 27.0 1.0
CA A:ASP223 5.0 23.3 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: Sat Oct 5 18:45:38 2024

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