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Chlorine in PDB 4kin: Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 5-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-2-Thiophenecarboxamide

Enzymatic activity of Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 5-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-2-Thiophenecarboxamide

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

Protein crystallography data

The structure of Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 5-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-2-Thiophenecarboxamide, PDB code: 4kin 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) 28.33 / 1.97
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 100.875, 73.549, 100.952, 90.00, 96.38, 90.00
R / Rfree (%) 18.4 / 21.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 5-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-2-Thiophenecarboxamide (pdb code 4kin). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 5-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-2-Thiophenecarboxamide, PDB code: 4kin:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4kin

Go back to Chlorine Binding Sites List in 4kin
Chlorine binding site 1 out of 4 in the Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 5-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-2-Thiophenecarboxamide


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 5-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-2-Thiophenecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:38.9
occ:1.00
 CL1 A:1M8401 0.0 38.9 1.0
C27 A:1M8401 1.7 35.5 1.0
C26 A:1M8401 2.7 37.3 1.0
C22 A:1M8401 2.7 31.4 1.0
C19 A:1M8401 3.1 26.3 1.0
O A:ALA111 3.2 21.6 1.0
C18 A:1M8401 3.3 20.7 1.0
CB A:ALA157 3.6 21.1 1.0
C A:ALA111 3.6 25.2 1.0
CA A:ALA157 3.9 20.1 1.0
N A:ASP112 4.0 23.9 1.0
CB A:ASP112 4.0 24.8 1.0
C25 A:1M8401 4.0 40.8 1.0
C23 A:1M8401 4.0 37.4 1.0
O A:LEU108 4.1 22.5 1.0
CA A:ASP112 4.2 23.8 1.0
CA A:ALA111 4.3 24.0 1.0
CD1 A:LEU167 4.3 21.2 1.0
O A:HOH735 4.4 43.7 1.0
S20 A:1M8401 4.4 26.7 1.0
N A:ALA111 4.4 24.9 1.0
C17 A:1M8401 4.4 22.3 1.0
C24 A:1M8401 4.5 41.0 1.0
OD2 A:ASP112 4.8 40.6 1.0
N A:ALA157 4.8 17.9 1.0
CG A:ASP112 4.8 34.9 1.0
C16 A:1M8401 5.0 22.6 1.0
C A:GLY110 5.0 30.0 1.0

Chlorine binding site 2 out of 4 in 4kin

Go back to Chlorine Binding Sites List in 4kin
Chlorine binding site 2 out of 4 in the Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 5-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-2-Thiophenecarboxamide


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 5-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-2-Thiophenecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:44.2
occ:1.00
 CL1 B:1M8401 0.0 44.2 1.0
C27 B:1M8401 1.7 43.2 1.0
C26 B:1M8401 2.7 46.6 1.0
C22 B:1M8401 2.7 37.1 1.0
C19 B:1M8401 3.1 30.0 1.0
O B:ALA111 3.1 22.1 1.0
C18 B:1M8401 3.4 25.6 1.0
C B:ALA111 3.5 25.6 1.0
CB B:ALA157 3.6 22.2 1.0
CA B:ALA157 3.9 21.5 1.0
C25 B:1M8401 4.0 48.7 1.0
N B:ASP112 4.0 23.8 1.0
C23 B:1M8401 4.0 42.5 1.0
CB B:ASP112 4.0 24.2 1.0
N B:ALA111 4.2 25.0 1.0
CA B:ALA111 4.2 24.5 1.0
O B:LEU108 4.2 26.6 1.0
CA B:ASP112 4.2 23.0 1.0
S20 B:1M8401 4.4 28.8 1.0
O B:HOH570 4.4 52.8 1.0
CD1 B:LEU167 4.5 24.9 1.0
C24 B:1M8401 4.5 46.6 1.0
C17 B:1M8401 4.5 25.3 1.0
OD2 B:ASP112 4.7 37.2 1.0
N B:ALA157 4.8 20.9 1.0
CG B:ASP112 4.8 31.7 1.0
C B:GLY110 4.9 28.2 1.0
N B:VAL158 4.9 22.3 1.0
C B:ALA157 4.9 26.7 1.0
N B:GLY110 5.0 24.5 1.0

Chlorine binding site 3 out of 4 in 4kin

Go back to Chlorine Binding Sites List in 4kin
Chlorine binding site 3 out of 4 in the Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 5-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-2-Thiophenecarboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 5-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-2-Thiophenecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:57.8
occ:1.00
 CL1 C:1M8401 0.0 57.8 1.0
C27 C:1M8401 1.7 51.5 1.0
C26 C:1M8401 2.7 51.4 1.0
C22 C:1M8401 2.7 44.8 1.0
O C:HOH585 2.9 44.3 1.0
C19 C:1M8401 3.1 37.5 1.0
S20 C:1M8401 3.3 34.5 1.0
CD1 C:LEU167 3.7 31.2 1.0
O C:SER154 3.9 35.7 1.0
C25 C:1M8401 4.0 49.2 1.0
CB C:ASP112 4.0 35.5 1.0
C23 C:1M8401 4.0 45.3 1.0
C18 C:1M8401 4.1 36.4 1.0
OD2 C:ASP112 4.2 42.0 1.0
C24 C:1M8401 4.5 46.5 1.0
CG C:ASP112 4.6 42.1 1.0
C16 C:1M8401 4.6 32.7 1.0
CA C:ASP112 4.8 34.6 1.0
C17 C:1M8401 4.9 35.2 1.0
N C:ASP112 4.9 33.7 1.0
C C:SER154 5.0 35.9 1.0

Chlorine binding site 4 out of 4 in 4kin

Go back to Chlorine Binding Sites List in 4kin
Chlorine binding site 4 out of 4 in the Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 5-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-2-Thiophenecarboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Mitogen-Activated Protein Kinase 14 (P38-H5) Complex with 5-(2-Chlorophenyl)-N-(5-(Cyclopropylcarbamoyl)-2- Methylphenyl)-2-Thiophenecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:41.0
occ:1.00
 CL1 D:1M8401 0.0 41.0 1.0
C27 D:1M8401 1.7 33.9 1.0
C26 D:1M8401 2.7 30.1 1.0
C22 D:1M8401 2.7 24.8 1.0
C19 D:1M8401 3.1 21.5 1.0
CZ D:TYR35 3.3 63.4 1.0
CB D:ASP112 3.4 21.1 1.0
CE1 D:TYR35 3.5 53.8 1.0
OH D:TYR35 3.5 65.3 1.0
S20 D:1M8401 3.6 21.8 1.0
CD1 D:LEU167 3.8 19.2 1.0
CA D:ASP112 3.9 19.4 1.0
CE2 D:TYR35 3.9 53.0 1.0
O D:ALA111 3.9 20.9 1.0
N D:ASP112 3.9 19.8 1.0
C25 D:1M8401 4.0 28.2 1.0
C18 D:1M8401 4.0 23.0 1.0
C23 D:1M8401 4.0 24.9 1.0
C D:ALA111 4.0 22.4 1.0
CD1 D:TYR35 4.0 52.4 1.0
CB D:ALA157 4.1 17.2 1.0
CA D:ALA157 4.2 16.1 1.0
CD2 D:TYR35 4.4 51.8 1.0
O D:SER154 4.5 20.7 1.0
C24 D:1M8401 4.5 28.1 1.0
CG D:TYR35 4.5 50.9 1.0
CG D:ASP112 4.6 24.8 1.0
O D:LEU156 4.7 20.0 1.0
OD2 D:ASP112 4.7 26.9 1.0
N D:ALA157 4.8 15.6 1.0
C16 D:1M8401 4.8 22.2 1.0
C17 D:1M8401 4.8 22.1 1.0
CA D:ALA111 4.9 20.6 1.0
C D:LEU156 4.9 19.8 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 18:11:00 2024

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