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Chlorine in PDB 3i60: Crystal Structure of ERK2 Bound to (S)-4-(2-(2-Chlorophenylamino)-5- Methylpyrimidin-4-Yl)-N-(2-Hydroxy-1-Phenylethyl)-1H-Pyrrole-2- Carboxamide

Enzymatic activity of Crystal Structure of ERK2 Bound to (S)-4-(2-(2-Chlorophenylamino)-5- Methylpyrimidin-4-Yl)-N-(2-Hydroxy-1-Phenylethyl)-1H-Pyrrole-2- Carboxamide

All present enzymatic activity of Crystal Structure of ERK2 Bound to (S)-4-(2-(2-Chlorophenylamino)-5- Methylpyrimidin-4-Yl)-N-(2-Hydroxy-1-Phenylethyl)-1H-Pyrrole-2- Carboxamide:
2.7.11.24;

Protein crystallography data

The structure of Crystal Structure of ERK2 Bound to (S)-4-(2-(2-Chlorophenylamino)-5- Methylpyrimidin-4-Yl)-N-(2-Hydroxy-1-Phenylethyl)-1H-Pyrrole-2- Carboxamide, PDB code: 3i60 was solved by M.D.Jacobs, X.Xie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 55.00 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 44.061, 70.251, 119.598, 90.00, 90.00, 90.00
R / Rfree (%) 20.7 / 24.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of ERK2 Bound to (S)-4-(2-(2-Chlorophenylamino)-5- Methylpyrimidin-4-Yl)-N-(2-Hydroxy-1-Phenylethyl)-1H-Pyrrole-2- Carboxamide (pdb code 3i60). 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 Bound to (S)-4-(2-(2-Chlorophenylamino)-5- Methylpyrimidin-4-Yl)-N-(2-Hydroxy-1-Phenylethyl)-1H-Pyrrole-2- Carboxamide, PDB code: 3i60:

Chlorine binding site 1 out of 1 in 3i60

Go back to Chlorine Binding Sites List in 3i60
Chlorine binding site 1 out of 1 in the Crystal Structure of ERK2 Bound to (S)-4-(2-(2-Chlorophenylamino)-5- Methylpyrimidin-4-Yl)-N-(2-Hydroxy-1-Phenylethyl)-1H-Pyrrole-2- Carboxamide


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 Bound to (S)-4-(2-(2-Chlorophenylamino)-5- Methylpyrimidin-4-Yl)-N-(2-Hydroxy-1-Phenylethyl)-1H-Pyrrole-2- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:26.0
occ:1.00
 CL13 A:E86401 0.0 26.0 1.0
C12 A:E86401 1.7 23.9 1.0
C7 A:E86401 2.7 23.9 1.0
C11 A:E86401 2.7 23.5 1.0
N6 A:E86401 2.9 22.7 1.0
O A:HOH477 3.2 30.5 1.0
O A:MET106 3.4 20.1 1.0
CG2 A:ILE29 3.7 22.2 1.0
O A:GLU107 3.7 20.9 1.0
CB A:ILE29 3.8 22.3 1.0
CD1 A:ILE29 4.0 20.7 1.0
C8 A:E86401 4.0 23.2 1.0
C10 A:E86401 4.0 22.8 1.0
C5 A:E86401 4.1 21.5 1.0
CD1 A:LEU105 4.2 16.3 1.0
C A:GLU107 4.3 20.8 1.0
C9 A:E86401 4.5 23.2 1.0
CG1 A:ILE29 4.5 21.2 1.0
C A:MET106 4.6 19.9 1.0
N4 A:E86401 4.8 21.7 1.0
N14 A:E86401 4.8 23.0 1.0
N A:THR108 4.9 20.1 1.0
CA A:GLU107 4.9 21.5 1.0

Reference:

A.M.Aronov, Q.Tang, G.Martinez-Botella, G.W.Bemis, J.Cao, G.Chen, N.P.Ewing, P.J.Ford, U.A.Germann, J.Green, M.R.Hale, M.Jacobs, J.W.Janetka, F.Maltais, W.Markland, M.N.Namchuk, S.Nanthakumar, S.Poondru, J.Straub, E.Ter Haar, X.Xie. Structure-Guided Design of Potent and Selective Pyrimidylpyrrole Inhibitors of Extracellular Signal-Regulated Kinase (Erk) Using Conformational Control. J.Med.Chem. V. 52 6362 2009.
ISSN: ISSN 0022-2623
PubMed: 19827834
DOI: 10.1021/JM900630Q
Page generated: Sat Jul 20 21:18:04 2024

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