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Chlorine in PDB 4qyy: Discovery of Novel, Dual Mechanism Erk Inhibitors By Affinity Selection Screening of An Inactive Kinase State

Enzymatic activity of Discovery of Novel, Dual Mechanism Erk Inhibitors By Affinity Selection Screening of An Inactive Kinase State

All present enzymatic activity of Discovery of Novel, Dual Mechanism Erk Inhibitors By Affinity Selection Screening of An Inactive Kinase State:
2.7.11.24;

Protein crystallography data

The structure of Discovery of Novel, Dual Mechanism Erk Inhibitors By Affinity Selection Screening of An Inactive Kinase State, PDB code: 4qyy was solved by Y.Deng, G.W.Shipps, A.Cooper, J.M.English, D.A.Annis, D.Carr, Y.Nan, T.Wang, Y.H.Zhu, C.Chuang, P.Dayananth, A.W.Hruza, L.Xiao, W.Jin, P.Kirschmeier, W.T.Windsor, A.A.Samatar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.88 / 1.65
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 71.202, 91.409, 63.316, 90.00, 90.00, 90.00
R / Rfree (%) 22.8 / 25.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Discovery of Novel, Dual Mechanism Erk Inhibitors By Affinity Selection Screening of An Inactive Kinase State (pdb code 4qyy). 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 Discovery of Novel, Dual Mechanism Erk Inhibitors By Affinity Selection Screening of An Inactive Kinase State, PDB code: 4qyy:

Chlorine binding site 1 out of 1 in 4qyy

Go back to Chlorine Binding Sites List in 4qyy
Chlorine binding site 1 out of 1 in the Discovery of Novel, Dual Mechanism Erk Inhibitors By Affinity Selection Screening of An Inactive Kinase State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of Novel, Dual Mechanism Erk Inhibitors By Affinity Selection Screening of An Inactive Kinase State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:46.7
occ:1.00
 CL A:3G7401 0.0 46.7 1.0
C23 A:3G7401 1.7 36.7 1.0
C24 A:3G7401 2.7 29.1 1.0
C22 A:3G7401 2.7 30.2 1.0
O3 A:3G7401 2.9 30.8 1.0
H A:MET106 3.1 31.5 1.0
HB2 A:MET106 3.4 27.5 1.0
HD12 A:LEU105 3.5 38.8 1.0
O A:MET106 3.5 38.0 1.0
HG21 A:ILE29 3.5 60.2 1.0
HD13 A:ILE29 3.7 62.1 1.0
HD22 A:LEU154 3.9 26.4 1.0
C21 A:3G7401 4.0 28.4 1.0
C19 A:3G7401 4.0 25.9 1.0
HB2 A:ALA50 4.1 32.6 1.0
N A:MET106 4.1 30.9 1.0
HD13 A:LEU154 4.2 27.4 1.0
HD12 A:ILE29 4.2 62.5 1.0
C A:MET106 4.3 34.5 1.0
CB A:MET106 4.4 27.6 1.0
CD1 A:ILE29 4.4 63.0 1.0
HG11 A:VAL37 4.4 42.5 1.0
CD1 A:LEU105 4.5 39.2 1.0
HA A:LEU105 4.5 30.3 1.0
C20 A:3G7401 4.5 24.6 1.0
CA A:MET106 4.5 28.0 1.0
CG2 A:ILE29 4.6 60.6 1.0
HB1 A:ALA50 4.6 31.2 1.0
HD11 A:LEU105 4.7 40.5 1.0
HD21 A:LEU154 4.8 28.5 1.0
CD2 A:LEU154 4.8 27.5 1.0
CB A:ALA50 4.8 32.3 1.0
HD13 A:LEU105 4.8 39.4 1.0
HG23 A:ILE29 4.9 61.1 1.0
HG22 A:ILE29 5.0 60.0 1.0

Reference:

Y.Deng, G.W.Shipps, A.Cooper, J.M.English, D.A.Annis, D.Carr, Y.Nan, T.Wang, H.Y.Zhu, C.C.Chuang, P.Dayananth, A.W.Hruza, L.Xiao, W.Jin, P.Kirschmeier, W.T.Windsor, A.A.Samatar. Discovery of Novel, Dual Mechanism Erk Inhibitors By Affinity Selection Screening of An Inactive Kinase. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25313996
DOI: 10.1021/JM500847M
Page generated: Sat Dec 12 11:09:39 2020

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