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Chlorine in PDB 4qte: Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide

Enzymatic activity of Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide

All present enzymatic activity of Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide:
2.7.11.24;

Protein crystallography data

The structure of Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide, PDB code: 4qte was solved by A.Chaikuad, P.Savitsky, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 83.77 / 1.50
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 96.729, 96.729, 95.382, 90.00, 90.00, 120.00
R / Rfree (%) 14.6 / 16.7

Other elements in 4qte:

The structure of Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-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 Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide (pdb code 4qte). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide, PDB code: 4qte:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4qte

Go back to Chlorine Binding Sites List in 4qte
Chlorine binding site 1 out of 4 in the Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-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 Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl427

b:17.4
occ:0.50
 O A:HOH536 3.1 17.9 1.0
N A:LEU234 3.3 16.5 1.0
CB A:HIS232 3.7 18.2 1.0
N A:TYR233 3.8 17.7 1.0
CB A:LEU234 3.8 21.0 1.0
CB A:TYR233 3.9 18.0 1.0
CA A:LEU234 4.1 17.4 1.0
CA A:TYR233 4.1 17.2 1.0
C A:TYR233 4.2 16.8 1.0
C A:HIS232 4.3 17.0 1.0
O A:HOH796 4.5 24.3 1.0
CG A:HIS232 4.6 19.4 1.0
CA A:HIS232 4.7 18.0 1.0
N A:ASP235 4.7 17.4 1.0
CD1 A:TYR233 4.9 18.0 1.0
CG A:TYR233 5.0 17.6 1.0
C A:LEU234 5.0 17.6 1.0

Chlorine binding site 2 out of 4 in 4qte

Go back to Chlorine Binding Sites List in 4qte
Chlorine binding site 2 out of 4 in the Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-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 Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl428

b:29.7
occ:0.90
 OD1 A:ASN257 2.7 35.7 0.5
NE2 A:HIS180 2.8 34.7 0.5
N A:ILE256 3.1 30.6 1.0
ND2 A:ASN201 3.1 26.4 1.0
N A:ASN257 3.3 30.2 0.5
N A:ASN257 3.4 28.8 0.5
CD2 A:HIS180 3.4 30.7 0.5
CG A:ASN257 3.6 33.8 0.5
CB A:ASN201 3.6 21.9 1.0
CA A:ILE256 3.8 32.2 1.0
CB A:ILE256 3.8 33.1 1.0
CG A:ASN201 3.9 22.8 1.0
C A:ILE255 3.9 32.5 1.0
CE1 A:HIS180 4.0 32.9 0.5
CA A:ILE255 4.0 33.3 1.0
C A:ILE256 4.1 30.8 1.0
CB A:ASN257 4.1 30.1 0.5
ND2 A:ASN257 4.1 30.7 0.5
CG1 A:ILE256 4.2 34.7 1.0
CB A:ASN257 4.2 35.0 0.5
CA A:ASN257 4.3 31.8 0.5
CG2 A:ILE255 4.3 33.3 1.0
CA A:ASN257 4.3 29.4 0.5
O A:HOH744 4.4 52.6 1.0
O A:CYS254 4.4 42.0 1.0
ND2 A:ASN257 4.5 35.5 0.5
CG A:ASN257 4.6 27.6 0.5
CG A:HIS180 4.7 32.1 0.5
CB A:ILE255 4.8 32.0 1.0
ND1 A:HIS180 4.9 35.8 0.5

Chlorine binding site 3 out of 4 in 4qte

Go back to Chlorine Binding Sites List in 4qte
Chlorine binding site 3 out of 4 in the Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl430

b:35.4
occ:1.00
 CL1 A:390430 0.0 35.4 1.0
C21 A:390430 1.7 28.2 1.0
C22 A:390430 2.7 27.8 1.0
C20 A:390430 2.7 28.4 1.0
CE2 A:TYR36 3.4 41.7 1.0
CZ A:TYR36 3.4 40.2 1.0
CE1 A:TYR36 3.6 40.9 1.0
CD2 A:TYR36 3.6 41.4 1.0
N A:TYR36 3.6 38.9 1.0
CD1 A:TYR36 3.7 41.3 1.0
CG A:TYR36 3.7 41.5 1.0
N A:ALA35 3.9 35.5 1.0
CG2 A:ILE56 3.9 38.8 1.0
C17 A:390430 4.0 25.2 1.0
C19 A:390430 4.0 29.1 1.0
N A:GLY37 4.0 39.3 1.0
C A:TYR36 4.0 41.2 1.0
OH A:TYR36 4.1 40.7 1.0
O A:HOH855 4.1 47.0 1.0
O A:HOH611 4.1 36.2 1.0
C A:GLY34 4.2 35.4 1.0
CA A:TYR36 4.2 41.0 1.0
CA A:GLY34 4.3 34.5 1.0
O A:HOH749 4.3 45.0 1.0
O A:HOH522 4.4 36.1 1.0
C18 A:390430 4.5 27.6 1.0
O A:HOH854 4.5 38.3 1.0
O A:TYR36 4.5 42.3 1.0
CB A:TYR36 4.6 42.9 1.0
C A:ALA35 4.6 39.2 1.0
CA A:ALA35 4.7 37.5 1.0
CE A:LYS54 4.7 38.4 1.0
CA A:GLY37 4.7 39.1 1.0
O A:GLY34 4.9 36.7 1.0
CB A:ALA35 4.9 38.4 1.0
CB A:ILE56 5.0 39.9 1.0

Chlorine binding site 4 out of 4 in 4qte

Go back to Chlorine Binding Sites List in 4qte
Chlorine binding site 4 out of 4 in the Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of ERK2 in Complex with Vtx-11E, 4-{2-[(2-Chloro-4- Fluorophenyl)Amino]-5-Methylpyrimidin-4-Yl}-N-[(1S)-1-(3- Chlorophenyl)-2-Hydroxyethyl]-1H-Pyrrole-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl430

b:30.3
occ:1.00
 CL A:390430 0.0 30.3 1.0
C9 A:390430 1.7 29.2 1.0
C8 A:390430 2.7 27.9 1.0
C4 A:390430 2.7 26.9 1.0
N1 A:390430 3.0 24.4 1.0
O A:MET108 3.3 28.3 1.0
O A:HOH673 3.4 34.0 1.0
O A:HOH840 3.5 44.0 1.0
O A:HOH737 3.6 40.5 1.0
O A:GLU109 3.6 26.8 1.0
CG1 A:ILE31 3.8 39.4 1.0
CD1 A:ILE31 3.9 37.1 1.0
C7 A:390430 4.0 30.8 1.0
C5 A:390430 4.0 26.2 1.0
C A:GLU109 4.1 26.0 1.0
CD1 A:LEU107 4.1 32.2 1.0
C3 A:390430 4.2 23.4 1.0
O A:HOH841 4.3 56.4 1.0
C A:MET108 4.4 27.4 1.0
CG2 A:ILE31 4.4 39.0 1.0
CA A:GLU109 4.4 27.4 1.0
C6 A:390430 4.5 25.8 1.0
CB A:ILE31 4.7 39.5 1.0
N A:GLU109 4.8 26.2 1.0
N A:THR110 4.8 23.4 1.0
N A:390430 4.8 23.8 1.0
O A:HOH777 4.8 39.8 1.0
N2 A:390430 5.0 22.2 1.0

Reference:

A.Chaikuad, E.M C Tacconi, J.Zimmer, Y.Liang, N.S.Gray, M.Tarsounas, S.Knapp. A Unique Inhibitor Binding Site in ERK1/2 Is Associated with Slow Binding Kinetics. Nat.Chem.Biol. V. 10 853 2014.
ISSN: ISSN 1552-4450
PubMed: 25195011
DOI: 10.1038/NCHEMBIO.1629
Page generated: Sat Dec 12 11:06:35 2020

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