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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: Sun Jul 21 18:11:03 2024

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