Chlorine in PDB 2i0h: The Structure of P38ALPHA in Complex with An Arylpyridazinone

All present enzymatic activity of The Structure of P38ALPHA in Complex with An Arylpyridazinone:
2.7.11.24;

The structure of The Structure of P38ALPHA in Complex with An Arylpyridazinone, PDB code: 2i0h was solved by S.R.Natarajan, S.T.Heller, K.Nam, S.B.Singh, G.Scapin, S.Patel, J.E.Thompson, C.E.Fitzgerald, S.J.O'keefe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.722, 88.225, 121.456, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 22.8

The structure of The Structure of P38ALPHA in Complex with An Arylpyridazinone also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the The Structure of P38ALPHA in Complex with An Arylpyridazinone (pdb code 2i0h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Structure of P38ALPHA in Complex with An Arylpyridazinone, PDB code: 2i0h:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The Structure of P38ALPHA in Complex with An Arylpyridazinone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structure of P38ALPHA in Complex with An Arylpyridazinone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl400 b:17.3 occ:0.50 CL1 A:222400 0.0 17.3 0.5 C1 A:2223400 0.9 22.8 0.5 C3 A:222400 1.7 17.9 0.5 C6 A:2223400 2.0 23.1 0.5 C2 A:2223400 2.1 22.6 0.5 N11 A:2223400 2.7 22.1 0.5 C4 A:222400 2.7 17.9 0.5 C2 A:222400 2.8 18.2 0.5 N11 A:222400 3.0 18.5 0.5 C13 A:2223400 3.2 21.2 0.5 C5 A:2223400 3.3 23.0 0.5 C3 A:2223400 3.3 22.8 0.5 C13 A:222400 3.4 18.0 0.5 O18 A:2223400 3.4 20.5 0.5 N17 A:2223400 3.4 21.9 0.5 O18 A:222400 3.5 17.2 0.5 CD1 A:LEU108 3.5 15.9 1.0 N17 A:222400 3.7 18.9 0.5 C4 A:2223400 3.8 22.9 0.5 CB A:ALA51 3.9 13.9 1.0 CG2 A:VAL30 4.0 35.0 1.0 C5 A:222400 4.1 18.0 0.5 C1 A:222400 4.1 18.5 0.5 C14 A:222400 4.4 18.4 0.5 CG1 A:VAL38 4.4 18.9 1.0 C14 A:2223400 4.4 21.5 0.5 C16 A:2223400 4.5 22.0 0.5 C16 A:222400 4.6 19.7 0.5 C6 A:222400 4.6 18.2 0.5 N A:GLY110 4.6 16.4 1.0 CB A:VAL30 4.7 34.8 1.0 CA A:GLY110 4.7 17.5 1.0 CG1 A:VAL30 4.7 34.9 1.0 CL1 A:2223400 4.9 23.1 0.5 C15 A:222400 4.9 18.7 0.5 C15 A:2223400 4.9 21.4 0.5 CA A:ALA51 5.0 14.2 1.0 CL2 A:2223400 5.0 19.6 0.5

Chlorine binding site 2 out of 4 in the The Structure of P38ALPHA in Complex with An Arylpyridazinone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Structure of P38ALPHA in Complex with An Arylpyridazinone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl400 b:18.1 occ:0.50 CL2 A:222400 0.0 18.1 0.5 CL2 A:2223400 0.7 19.6 0.5 C37 A:2223400 1.7 20.2 0.5 C37 A:222400 1.7 19.3 0.5 C36 A:2223400 2.6 19.9 0.5 C36 A:222400 2.7 19.2 0.5 C23 A:2223400 2.8 20.9 0.5 C23 A:222400 2.8 19.6 0.5 N21 A:222400 3.2 20.5 0.5 N21 A:2223400 3.3 22.0 0.5 C16 A:222400 3.5 19.7 0.5 CG1 A:VAL38 3.5 18.9 1.0 C16 A:2223400 3.6 22.0 0.5 N A:LYS53 3.7 16.3 1.0 CB A:LYS53 3.7 18.2 1.0 CB A:ALA51 3.8 13.9 1.0 C A:VAL52 3.8 16.4 1.0 C24 A:2223400 3.8 26.4 0.5 C35 A:2223400 3.9 20.9 0.5 C24 A:222400 3.9 25.8 0.5 C A:ALA51 3.9 14.3 1.0 N A:VAL52 4.0 14.9 1.0 C22 A:2223400 4.0 24.2 0.5 C15 A:222400 4.0 18.7 0.5 C35 A:222400 4.0 20.2 0.5 C22 A:222400 4.0 23.0 0.5 CA A:LYS53 4.1 16.8 1.0 C33 A:2223400 4.1 21.1 0.5 N17 A:2223400 4.1 21.9 0.5 C33 A:222400 4.1 20.1 0.5 O A:ALA51 4.2 14.6 1.0 O A:VAL52 4.2 16.1 1.0 N17 A:222400 4.2 18.9 0.5 CA A:VAL52 4.3 15.1 1.0 CG2 A:VAL38 4.4 19.9 1.0 C15 A:2223400 4.4 21.4 0.5 CA A:ALA51 4.5 14.2 1.0 C34 A:2223400 4.5 20.7 0.5 CB A:VAL38 4.5 19.5 1.0 OG1 A:THR106 4.5 14.8 0.5 CG2 A:THR106 4.6 15.1 0.5 C34 A:222400 4.6 19.9 0.5 O A:LEU104 4.7 13.4 1.0 CG A:LYS53 4.8 19.5 1.0 CE A:LYS53 4.9 23.6 1.0 C14 A:222400 4.9 18.4 0.5 F42 A:2223400 4.9 21.4 0.5 N11 A:2223400 5.0 22.1 0.5

Chlorine binding site 3 out of 4 in the The Structure of P38ALPHA in Complex with An Arylpyridazinone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Structure of P38ALPHA in Complex with An Arylpyridazinone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3400 b:23.1 occ:0.50 CL1 A:2223400 0.0 23.1 0.5 C1 A:222400 0.8 18.5 0.5 C6 A:222400 1.7 18.2 0.5 C3 A:2223400 1.7 22.8 0.5 C2 A:222400 2.1 18.2 0.5 C4 A:2223400 2.7 22.9 0.5 C2 A:2223400 2.8 22.6 0.5 N11 A:222400 2.8 18.5 0.5 C5 A:222400 3.0 18.0 0.5 N11 A:2223400 3.1 22.1 0.5 C3 A:222400 3.3 17.9 0.5 N17 A:222400 3.4 18.9 0.5 N17 A:2223400 3.5 21.9 0.5 C4 A:222400 3.6 17.9 0.5 O A:ALA111 3.7 17.8 1.0 C13 A:222400 3.7 18.0 0.5 C13 A:2223400 3.7 21.2 0.5 CD1 A:LEU167 3.8 19.8 1.0 CB A:ALA157 3.9 17.1 1.0 O18 A:222400 4.0 17.2 0.5 C A:ALA111 4.0 18.9 1.0 O18 A:2223400 4.0 20.5 0.5 C5 A:2223400 4.1 23.0 0.5 C1 A:2223400 4.1 22.8 0.5 C45 A:2223400 4.2 30.8 0.5 C50 A:2223400 4.2 30.9 0.5 C44 A:222400 4.3 30.7 0.5 CA A:ALA157 4.3 17.0 1.0 C45 A:222400 4.4 30.8 0.5 C44 A:2223400 4.4 30.8 0.5 C49 A:2223400 4.4 31.3 0.5 C47 A:222400 4.4 30.9 0.5 N A:ALA111 4.4 18.2 1.0 N A:ASP112 4.5 19.8 1.0 CB A:ASP112 4.5 20.4 1.0 C16 A:2223400 4.5 22.0 0.5 C50 A:222400 4.5 30.7 0.5 C48 A:222400 4.5 31.2 0.5 C48 A:2223400 4.5 31.2 0.5 C47 A:2223400 4.6 31.0 0.5 C49 A:222400 4.6 31.1 0.5 CA A:ALA111 4.6 18.5 1.0 C16 A:222400 4.6 19.7 0.5 C6 A:2223400 4.6 23.1 0.5 C14 A:2223400 4.7 21.5 0.5 CA A:ASP112 4.7 20.3 1.0 C46 A:2223400 4.7 30.5 0.5 C43 A:222400 4.8 30.5 0.5 CL1 A:222400 4.9 17.3 0.5 C14 A:222400 4.9 18.4 0.5 C46 A:222400 4.9 30.4 0.5 CG A:LEU167 4.9 19.5 1.0 C43 A:2223400 5.0 30.6 0.5 C15 A:2223400 5.0 21.4 0.5

Chlorine binding site 4 out of 4 in the The Structure of P38ALPHA in Complex with An Arylpyridazinone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Structure of P38ALPHA in Complex with An Arylpyridazinone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3400 b:19.6 occ:0.50 CL2 A:2223400 0.0 19.6 0.5 CL2 A:222400 0.7 18.1 0.5 C37 A:2223400 1.7 20.2 0.5 C37 A:222400 1.9 19.3 0.5 C36 A:2223400 2.7 19.9 0.5 C23 A:2223400 2.8 20.9 0.5 C23 A:222400 2.8 19.6 0.5 C36 A:222400 2.9 19.2 0.5 C16 A:222400 3.1 19.7 0.5 N21 A:222400 3.2 20.5 0.5 N21 A:2223400 3.2 22.0 0.5 CB A:ALA51 3.2 13.9 1.0 C16 A:2223400 3.3 22.0 0.5 C15 A:222400 3.5 18.7 0.5 C A:ALA51 3.6 14.3 1.0 CG1 A:VAL38 3.7 18.9 1.0 N17 A:2223400 3.7 21.9 0.5 N A:VAL52 3.8 14.9 1.0 C15 A:2223400 3.9 21.4 0.5 O A:ALA51 3.9 14.6 1.0 N17 A:222400 3.9 18.9 0.5 CA A:ALA51 4.0 14.2 1.0 C35 A:2223400 4.0 20.9 0.5 C24 A:2223400 4.0 26.4 0.5 C22 A:2223400 4.0 24.2 0.5 OG1 A:THR106 4.1 14.8 0.5 N A:LYS53 4.1 16.3 1.0 C A:VAL52 4.1 16.4 1.0 CG2 A:THR106 4.1 15.1 0.5 C33 A:2223400 4.1 21.1 0.5 C22 A:222400 4.1 23.0 0.5 C24 A:222400 4.1 25.8 0.5 C33 A:222400 4.2 20.1 0.5 C35 A:222400 4.2 20.2 0.5 CB A:LYS53 4.3 18.2 1.0 CA A:VAL52 4.3 15.1 1.0 C14 A:222400 4.3 18.4 0.5 O A:VAL52 4.5 16.1 1.0 N11 A:2223400 4.5 22.1 0.5 C34 A:2223400 4.6 20.7 0.5 CA A:LYS53 4.6 16.8 1.0 C14 A:2223400 4.7 21.5 0.5 N11 A:222400 4.7 18.5 0.5 C34 A:222400 4.7 19.9 0.5 CG2 A:VAL38 4.8 19.9 1.0 CB A:VAL38 4.9 19.5 1.0 O A:LEU104 4.9 13.4 1.0 C13 A:222400 4.9 18.0 0.5 CL1 A:222400 5.0 17.3 0.5 C13 A:2223400 5.0 21.2 0.5

S.R.Natarajan, S.T.Heller, K.Nam, S.B.Singh, G.Scapin, S.Patel, C.E.Fitzgerald, J.E.Thompson, S.J.O'keefe. P38 Map Kinase Inhibitors Part 6: 2-Arylpyridazin-3-Ones As Templates For Inhibitor Design. Bioorg.Med.Chem.Lett. V. 16 5809 2006.
ISSN: ISSN 0960-894X
PubMed: 16945533
DOI: 10.1016/J.BMCL.2006.08.074