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Fluorine in PDB 2ojj: Crystal Structure of ERK2 in Complex with (S)-N-(1-(3-Chloro-4- Fluorophenyl)-2-Hydroxyethyl)-4-(4-(3-Chlorophenyl)-1H-Pyrazol-3-Yl)- 1H-Pyrrole-2-Carboxamide

Enzymatic activity of Crystal Structure of ERK2 in Complex with (S)-N-(1-(3-Chloro-4- Fluorophenyl)-2-Hydroxyethyl)-4-(4-(3-Chlorophenyl)-1H-Pyrazol-3-Yl)- 1H-Pyrrole-2-Carboxamide

All present enzymatic activity of Crystal Structure of ERK2 in Complex with (S)-N-(1-(3-Chloro-4- Fluorophenyl)-2-Hydroxyethyl)-4-(4-(3-Chlorophenyl)-1H-Pyrazol-3-Yl)- 1H-Pyrrole-2-Carboxamide:
2.7.11.24;

Protein crystallography data

The structure of Crystal Structure of ERK2 in Complex with (S)-N-(1-(3-Chloro-4- Fluorophenyl)-2-Hydroxyethyl)-4-(4-(3-Chlorophenyl)-1H-Pyrazol-3-Yl)- 1H-Pyrrole-2-Carboxamide, PDB code: 2ojj was solved by X.Xie, M.D.Jacobs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.96 / 2.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 48.612, 69.488, 60.053, 90.00, 109.86, 90.00
R / Rfree (%) 22.9 / 27.6

Other elements in 2ojj:

The structure of Crystal Structure of ERK2 in Complex with (S)-N-(1-(3-Chloro-4- Fluorophenyl)-2-Hydroxyethyl)-4-(4-(3-Chlorophenyl)-1H-Pyrazol-3-Yl)- 1H-Pyrrole-2-Carboxamide also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of ERK2 in Complex with (S)-N-(1-(3-Chloro-4- Fluorophenyl)-2-Hydroxyethyl)-4-(4-(3-Chlorophenyl)-1H-Pyrazol-3-Yl)- 1H-Pyrrole-2-Carboxamide (pdb code 2ojj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of ERK2 in Complex with (S)-N-(1-(3-Chloro-4- Fluorophenyl)-2-Hydroxyethyl)-4-(4-(3-Chlorophenyl)-1H-Pyrazol-3-Yl)- 1H-Pyrrole-2-Carboxamide, PDB code: 2ojj:

Fluorine binding site 1 out of 1 in 2ojj

Go back to Fluorine Binding Sites List in 2ojj
Fluorine binding site 1 out of 1 in the Crystal Structure of ERK2 in Complex with (S)-N-(1-(3-Chloro-4- Fluorophenyl)-2-Hydroxyethyl)-4-(4-(3-Chlorophenyl)-1H-Pyrazol-3-Yl)- 1H-Pyrrole-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of ERK2 in Complex with (S)-N-(1-(3-Chloro-4- Fluorophenyl)-2-Hydroxyethyl)-4-(4-(3-Chlorophenyl)-1H-Pyrazol-3-Yl)- 1H-Pyrrole-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F360

b:73.1
occ:1.00
 F31 A:82A360 0.0 73.1 1.0
C30 A:82A360 1.4 71.0 1.0
C29 A:82A360 2.4 69.4 1.0
C32 A:82A360 2.4 71.0 1.0
O A:GLY35 2.9 54.7 1.0
CL33 A:82A360 3.0 78.5 1.0
C A:GLY35 3.1 53.9 1.0
CA A:GLY32 3.2 62.1 1.0
N A:GLY32 3.3 61.5 1.0
CA A:GLY35 3.3 54.7 1.0
N A:GLY35 3.4 56.5 1.0
C A:GLY32 3.7 63.1 1.0
C28 A:82A360 3.7 66.5 1.0
C34 A:82A360 3.7 67.6 1.0
C A:GLU31 3.7 61.7 1.0
N A:MET36 3.8 53.6 1.0
N A:ALA33 4.1 63.3 1.0
O A:GLU31 4.1 61.4 1.0
C27 A:82A360 4.2 63.2 1.0
O A:GLY32 4.3 64.0 1.0
CA A:MET36 4.4 53.5 1.0
C A:TYR34 4.4 59.1 1.0
N A:TYR34 4.5 62.4 1.0
CA A:GLU31 4.6 61.9 1.0

Reference:

A.M.Aronov, C.Baker, G.W.Bemis, J.Cao, G.Chen, P.J.Ford, U.A.Germann, J.Green, M.R.Hale, M.Jacobs, J.W.Janetka, F.Maltais, G.Martinez-Botella, M.N.Namchuk, J.Straub, Q.Tang, X.Xie. Flipped Out: Structure-Guided Design of Selective Pyrazolylpyrrole Erk Inhibitors. J.Med.Chem. V. 50 1280 2007.
ISSN: ISSN 0022-2623
PubMed: 17300186
DOI: 10.1021/JM061381F
Page generated: Wed Jul 31 15:23:54 2024

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