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Chlorine in PDB 5mrd: Human PDK1-Pkciota Kinase Chimera in Complex with Allosteric Compound PS267 Bound to the Pif-Pocket

Enzymatic activity of Human PDK1-Pkciota Kinase Chimera in Complex with Allosteric Compound PS267 Bound to the Pif-Pocket

All present enzymatic activity of Human PDK1-Pkciota Kinase Chimera in Complex with Allosteric Compound PS267 Bound to the Pif-Pocket:
2.7.11.1;

Protein crystallography data

The structure of Human PDK1-Pkciota Kinase Chimera in Complex with Allosteric Compound PS267 Bound to the Pif-Pocket, PDB code: 5mrd was solved by J.M.Arencibia, W.Froehner, M.Krupa, D.Pastor-Flores, P.Merker, T.Oellerich, S.Neimanis, C.Schmithals, V.Koeberle, E.Suess, S.Zeuzem, H.Stark, A.Piiper, D.Odadzic, J.O.Schulze, R.M.Biondi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.77 / 1.41
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 149.110, 44.480, 47.810, 90.00, 101.96, 90.00
R / Rfree (%) 14 / 17.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human PDK1-Pkciota Kinase Chimera in Complex with Allosteric Compound PS267 Bound to the Pif-Pocket (pdb code 5mrd). 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-Pkciota Kinase Chimera in Complex with Allosteric Compound PS267 Bound to the Pif-Pocket, PDB code: 5mrd:

Chlorine binding site 1 out of 1 in 5mrd

Go back to Chlorine Binding Sites List in 5mrd
Chlorine binding site 1 out of 1 in the Human PDK1-Pkciota Kinase Chimera in Complex with Allosteric Compound PS267 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-Pkciota Kinase Chimera in Complex with Allosteric Compound PS267 Bound to the Pif-Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:63.1
occ:0.82
 CL A:S26401 0.0 63.1 0.8
C4 A:S26401 1.8 46.7 0.8
HG23 A:VAL118 2.6 51.2 1.0
C5 A:S26401 2.7 28.4 0.8
C3 A:S26401 2.8 30.0 0.8
HG21 A:VAL118 3.1 51.2 1.0
HD21 A:ASN119 3.1 67.2 1.0
OD1 A:ASN119 3.2 58.7 1.0
CG2 A:VAL118 3.3 42.6 1.0
HA A:LYS115 3.4 38.5 1.0
HG2 A:LYS115 3.4 38.6 1.0
ND2 A:ASN119 3.5 56.0 1.0
CG1 A:ILE124 3.5 32.2 1.0
CG A:ASN119 3.5 36.7 1.0
HB3 A:LYS115 3.6 37.0 1.0
HG22 A:VAL118 3.7 51.2 1.0
O A:LYS115 3.9 37.5 1.0
C6 A:S26401 4.1 25.9 0.8
C2 A:S26401 4.1 30.3 0.8
HD11 A:LEU155 4.1 28.3 1.0
HD22 A:ASN119 4.1 67.2 1.0
CA A:LYS115 4.1 32.1 1.0
CB A:LYS115 4.1 30.8 1.0
CG A:LYS115 4.2 32.2 1.0
H A:ASN119 4.3 51.0 1.0
C A:LYS115 4.4 35.2 1.0
HB A:VAL118 4.5 50.6 1.0
N A:ASN119 4.5 42.5 1.0
CB A:VAL118 4.5 42.1 1.0
HG23 A:ILE124 4.6 40.7 1.0
C1 A:S26401 4.6 30.8 0.8
HA A:ASN119 4.7 51.4 1.0
CB A:ASN119 4.7 39.7 1.0
HE2 A:LYS115 4.8 38.5 1.0
CB A:ILE124 4.8 29.5 1.0
HA A:ILE124 4.8 36.6 1.0
HG3 A:LYS115 4.8 38.6 1.0
CA A:ASN119 4.9 42.9 1.0
HB2 A:ASN119 4.9 47.7 1.0
CD1 A:LEU155 4.9 23.6 1.0
C A:VAL118 5.0 43.1 1.0
HD3 A:LYS115 5.0 39.1 1.0
HD12 A:LEU155 5.0 28.3 1.0

Reference:

J.M.Arencibia, W.Frohner, M.Krupa, D.Pastor-Flores, P.Merker, T.Oellerich, S.Neimanis, C.Schmithals, V.Koberle, E.Su, S.Zeuzem, H.Stark, A.Piiper, D.Odadzic, J.O.Schulze, R.M.Biondi. An Allosteric Inhibitor Scaffold Targeting the Pif-Pocket of Atypical Protein Kinase C Isoforms. Acs Chem. Biol. V. 12 564 2017.
ISSN: ESSN 1554-8937
PubMed: 28045490
DOI: 10.1021/ACSCHEMBIO.6B00827
Page generated: Sat Dec 12 12:07:08 2020

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