Atomistry » Chlorine » PDB 4kbb-4kmx » 4kip
Atomistry »
  Chlorine »
    PDB 4kbb-4kmx »
      4kip »

Chlorine in PDB 4kip: Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 2-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-1,3-Thiazole-5-Carboxamide

Enzymatic activity of Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 2-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-1,3-Thiazole-5-Carboxamide

All present enzymatic activity of Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 2-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-1,3-Thiazole-5-Carboxamide:
2.7.11.24;

Protein crystallography data

The structure of Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 2-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-1,3-Thiazole-5-Carboxamide, PDB code: 4kip was solved by J.S.Sack, J.S.Tokarski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.29 / 2.27
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 67.350, 71.590, 72.110, 90.00, 89.85, 90.00
R / Rfree (%) 25.3 / 28.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 2-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-1,3-Thiazole-5-Carboxamide (pdb code 4kip). 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 Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 2-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-1,3-Thiazole-5-Carboxamide, PDB code: 4kip:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4kip

Go back to Chlorine Binding Sites List in 4kip
Chlorine binding site 1 out of 2 in the Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 2-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-1,3-Thiazole-5-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 Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 2-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-1,3-Thiazole-5-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:44.7
occ:1.00
CL1 A:1R9401 0.0 44.7 1.0
C25 A:1R9401 1.7 44.5 1.0
C24 A:1R9401 2.7 46.3 1.0
C20 A:1R9401 2.7 43.6 1.0
C18 A:1R9401 3.1 40.9 1.0
S19 A:1R9401 3.6 38.8 1.0
CD1 A:LEU167 3.8 35.5 1.0
N17 A:1R9401 3.9 39.5 1.0
CB A:ALA157 3.9 33.1 1.0
C23 A:1R9401 4.0 45.9 1.0
C21 A:1R9401 4.0 45.7 1.0
CB A:ASP112 4.1 49.2 1.0
CB A:MET109 4.1 38.0 1.0
O A:ALA111 4.1 43.1 1.0
C A:ALA111 4.3 45.1 1.0
OD2 A:ASP112 4.3 71.2 1.0
N A:ASP112 4.4 45.3 1.0
C22 A:1R9401 4.5 46.3 1.0
CA A:ASP112 4.6 46.7 1.0
CA A:ALA157 4.6 33.0 1.0
C16 A:1R9401 4.7 38.6 1.0
C15 A:1R9401 4.7 37.3 1.0
CG A:ASP112 4.7 65.0 1.0
CG A:MET109 4.8 42.0 1.0
O A:MET109 4.8 38.9 1.0
O A:SER154 5.0 35.6 1.0
CA A:ALA111 5.0 39.2 1.0

Chlorine binding site 2 out of 2 in 4kip

Go back to Chlorine Binding Sites List in 4kip
Chlorine binding site 2 out of 2 in the Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 2-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-1,3-Thiazole-5-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 Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 2-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-1,3-Thiazole-5-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:48.2
occ:1.00
CL1 B:1R9401 0.0 48.2 1.0
C25 B:1R9401 1.7 46.4 1.0
C24 B:1R9401 2.7 47.0 1.0
C20 B:1R9401 2.7 43.4 1.0
C18 B:1R9401 3.1 40.2 1.0
S19 B:1R9401 3.7 38.1 1.0
CD1 B:LEU167 3.8 39.7 1.0
O B:HOH513 3.9 27.0 1.0
N17 B:1R9401 3.9 38.4 1.0
C23 B:1R9401 4.0 45.0 1.0
CB B:ALA157 4.0 36.6 1.0
C21 B:1R9401 4.0 44.0 1.0
CB B:MET109 4.1 39.1 1.0
O B:ALA111 4.2 44.7 1.0
CB B:ASP112 4.2 47.9 1.0
C B:ALA111 4.3 46.5 1.0
OD2 B:ASP112 4.4 53.1 1.0
N B:ASP112 4.5 46.0 1.0
C22 B:1R9401 4.5 45.0 1.0
O B:HOH517 4.6 29.1 1.0
CA B:ASP112 4.6 47.0 1.0
CA B:ALA157 4.7 35.8 1.0
C16 B:1R9401 4.7 37.3 1.0
C15 B:1R9401 4.7 37.0 1.0
O B:MET109 4.8 40.7 1.0
CG B:ASP112 4.8 49.7 1.0
CG B:MET109 4.8 42.5 1.0
CA B:ALA111 5.0 41.7 1.0

Reference:

S.T.Wrobleski, S.Lin, T.G.Murali Dhar, A.J.Dyckman, T.Li, S.Pitt, R.Zhang, Y.Fan, A.M.Doweyko, J.S.Tokarski, K.F.Kish, S.E.Kiefer, J.S.Sack, J.A.Newitt, M.R.Witmer, M.Mckinnon, J.C.Barrish, J.H.Dodd, G.L.Schieven, K.Leftheris. The Identification of Novel P38-Alpha Isoform Selective Kinase Inhibitors Having An Unprecedented P38-Alpha Binding Mode Bioorg.Med.Chem.Lett. V. 23 4120 2013.
ISSN: ISSN 0960-894X
PubMed: 23746475
DOI: 10.1016/J.BMCL.2013.05.047
Page generated: Sat Dec 12 10:50:30 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy