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Chlorine 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:

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where 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:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 2ojj

Go back to Chlorine Binding Sites List in 2ojj
Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl360

b:46.4
occ:1.00
 CL25 A:82A360 0.0 46.4 1.0
C24 A:82A360 1.7 42.3 1.0
C26 A:82A360 2.7 42.1 1.0
C23 A:82A360 2.7 42.7 1.0
CA A:GLY30 3.5 59.0 1.0
C A:GLY30 3.5 59.9 1.0
CG2 A:VAL37 3.6 51.9 1.0
CB A:VAL37 3.7 52.6 1.0
O A:GLY30 3.8 60.0 1.0
N A:GLU31 3.9 60.8 1.0
N A:GLY30 3.9 57.2 1.0
C28 A:82A360 3.9 66.5 1.0
C22 A:82A360 4.0 41.7 1.0
C20 A:82A360 4.1 40.4 1.0
C29 A:82A360 4.1 69.4 1.0
O A:GLU31 4.2 61.4 1.0
O A:HOH378 4.5 52.3 1.0
C A:ILE29 4.6 57.1 1.0
C21 A:82A360 4.6 40.9 1.0
CG1 A:VAL37 4.6 51.6 1.0
N A:VAL37 4.6 53.0 1.0
CA A:GLU31 4.7 61.9 1.0
CA A:VAL37 4.7 53.3 1.0
O A:HOH375 4.8 53.9 1.0
O A:ILE29 4.8 57.4 1.0
CG2 A:ILE29 4.8 55.0 1.0
C A:GLU31 4.8 61.7 1.0
C9 A:82A360 5.0 41.0 1.0

Chlorine binding site 2 out of 2 in 2ojj

Go back to Chlorine Binding Sites List in 2ojj
Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl binding site number 2 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:Cl360

b:78.5
occ:1.00
 CL33 A:82A360 0.0 78.5 1.0
C32 A:82A360 1.7 71.0 1.0
C34 A:82A360 2.7 67.6 1.0
C30 A:82A360 2.8 71.0 1.0
F31 A:82A360 3.0 73.1 1.0
CD1 A:ILE54 3.8 44.9 1.0
CZ A:TYR34 4.0 69.8 1.0
CE1 A:TYR34 4.0 68.6 1.0
C27 A:82A360 4.1 63.2 1.0
C29 A:82A360 4.1 69.4 1.0
CE2 A:TYR34 4.2 69.3 1.0
N A:GLY35 4.2 56.5 1.0
CD1 A:TYR34 4.2 66.9 1.0
CA A:GLY35 4.3 54.7 1.0
C A:TYR34 4.4 59.1 1.0
CD2 A:TYR34 4.4 68.1 1.0
OH A:TYR34 4.4 70.1 1.0
CG A:TYR34 4.4 65.7 1.0
N A:TYR34 4.5 62.4 1.0
CD A:LYS52 4.5 37.8 1.0
C28 A:82A360 4.6 66.5 1.0
O A:TYR34 4.6 58.8 1.0
CA A:TYR34 5.0 61.1 1.0
NZ A:LYS52 5.0 38.3 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: Sat Jul 20 09:33:51 2024

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