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Chlorine in PDB 5k4i: Crystal Structure of ERK2 in Complex with Compound 22

Enzymatic activity of Crystal Structure of ERK2 in Complex with Compound 22

All present enzymatic activity of Crystal Structure of ERK2 in Complex with Compound 22:
2.7.11.24;

Protein crystallography data

The structure of Crystal Structure of ERK2 in Complex with Compound 22, PDB code: 5k4i was solved by J.Yin, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.02 / 1.76
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 43.668, 71.333, 119.529, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 23.2

Other elements in 5k4i:

The structure of Crystal Structure of ERK2 in Complex with Compound 22 also contains other interesting chemical elements:

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of ERK2 in Complex with Compound 22 (pdb code 5k4i). 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 Crystal Structure of ERK2 in Complex with Compound 22, PDB code: 5k4i:

Chlorine binding site 1 out of 1 in 5k4i

Go back to Chlorine Binding Sites List in 5k4i
Chlorine binding site 1 out of 1 in the Crystal Structure of ERK2 in Complex with Compound 22


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of ERK2 in Complex with Compound 22 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:0.1
occ:1.00
CL1 A:6QB401 0.0 0.1 1.0
C28 A:6QB401 1.7 65.8 1.0
C29 A:6QB401 2.7 63.3 1.0
C27 A:6QB401 2.7 66.1 1.0
F31 A:6QB401 2.9 66.7 1.0
O A:HOH684 3.0 38.9 1.0
C A:GLY37 3.0 34.2 1.0
O A:GLY37 3.1 35.5 1.0
N A:GLY34 3.3 41.5 1.0
CA A:GLY37 3.4 36.8 1.0
N A:MET38 3.6 30.3 1.0
CA A:GLY34 3.6 38.5 1.0
N A:GLY37 3.7 33.8 1.0
C30 A:6QB401 4.0 59.9 1.0
C26 A:6QB401 4.0 56.5 1.0
C A:GLU33 4.1 44.8 1.0
CA A:MET38 4.2 29.7 1.0
C A:GLY34 4.3 36.7 1.0
CA A:GLU33 4.4 36.5 1.0
C25 A:6QB401 4.5 48.1 1.0
C A:MET38 4.7 31.4 1.0
C A:TYR36 4.7 37.4 1.0
O A:GLY34 4.7 37.5 1.0
CG2 A:VAL39 4.8 34.3 1.0
N A:ALA35 4.9 40.8 1.0
O A:LYS55 4.9 29.3 1.0
O A:GLU33 4.9 44.0 1.0
CD A:LYS54 5.0 43.6 1.0

Reference:

J.F.Blake, M.Burkard, J.Chan, H.Chen, K.J.Chou, D.Diaz, D.A.Dudley, J.J.Gaudino, S.E.Gould, J.Grina, T.Hunsaker, L.Liu, M.Martinson, D.Moreno, L.Mueller, C.Orr, P.Pacheco, A.Qin, K.Rasor, L.Ren, K.Robarge, S.Shahidi-Latham, J.Stults, F.Sullivan, W.Wang, J.Yin, A.Zhou, M.Belvin, M.Merchant, J.Moffat, J.B.Schwarz. Discovery of (S)-1-(1-(4-Chloro-3-Fluorophenyl)-2-Hydroxyethyl) -4-(2-((1-Methyl-1H-Pyrazol-5-Yl)Amino)Pyrimidin-4-Yl) Pyridin-2(1H)-One (Gdc-0994), An Extracellular Signal-Regulated Kinase 1/2 (ERK1/2) Inhibitor in Early Clinical Development. J.Med.Chem. V. 59 5650 2016.
ISSN: ISSN 0022-2623
PubMed: 27227380
DOI: 10.1021/ACS.JMEDCHEM.6B00389
Page generated: Sat Jul 12 03:53:48 2025

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