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Chlorine in PDB 2oji: Crystal Structure of ERK2 in Complex with N-Benzyl-4-(4-(3- Chlorophenyl)-1H-Pyrazol-3-Yl)-1H-Pyrrole-2-Carboxamide

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

All present enzymatic activity of Crystal Structure of ERK2 in Complex with N-Benzyl-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 N-Benzyl-4-(4-(3- Chlorophenyl)-1H-Pyrazol-3-Yl)-1H-Pyrrole-2-Carboxamide, PDB code: 2oji 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) 19.92 / 2.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 48.557, 69.675, 59.986, 90.00, 109.36, 90.00
R / Rfree (%) 23.4 / 28.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of ERK2 in Complex with N-Benzyl-4-(4-(3- Chlorophenyl)-1H-Pyrazol-3-Yl)-1H-Pyrrole-2-Carboxamide (pdb code 2oji). 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 N-Benzyl-4-(4-(3- Chlorophenyl)-1H-Pyrazol-3-Yl)-1H-Pyrrole-2-Carboxamide, PDB code: 2oji:

Chlorine binding site 1 out of 1 in 2oji

Go back to Chlorine Binding Sites List in 2oji
Chlorine binding site 1 out of 1 in the Crystal Structure of ERK2 in Complex with N-Benzyl-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 N-Benzyl-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:74.4
occ:1.00
 CL1 A:33A360 0.0 74.4 1.0
C2 A:33A360 1.7 73.0 1.0
C3 A:33A360 2.7 73.3 1.0
C7 A:33A360 2.7 72.3 1.0
C A:GLY30 3.6 85.0 1.0
O A:GLY30 3.6 84.6 1.0
CG2 A:VAL37 3.7 75.8 1.0
CB A:VAL37 3.7 76.2 1.0
CA A:GLY30 3.9 84.9 1.0
N A:GLU31 4.0 84.7 1.0
C4 A:33A360 4.0 73.5 1.0
C6 A:33A360 4.0 71.7 1.0
N A:GLY30 4.3 84.9 1.0
CG1 A:VAL37 4.3 75.5 1.0
C29 A:33A360 4.3 79.2 1.0
O A:GLU31 4.4 84.2 1.0
C5 A:33A360 4.5 73.2 1.0
CA A:GLU31 4.6 84.3 1.0
C28 A:33A360 4.6 79.2 1.0
CG2 A:ILE29 4.7 84.1 1.0
C A:ILE29 4.9 84.5 1.0
O A:HOH411 4.9 41.9 1.0
C A:GLU31 4.9 84.8 1.0
CA A:VAL37 4.9 76.7 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 09:33:44 2024

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