Atomistry » Chlorine » PDB 5mls-5mtp » 5mrd
Atomistry »
  Chlorine »
    PDB 5mls-5mtp »
      5mrd »

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: Fri Jul 26 12:52:25 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy