Chlorine in PDB 7jys: Halk in Complex with 3-(3-Chlorophenyl)-5-Methyl-1H-Pyrazole

All present enzymatic activity of Halk in Complex with 3-(3-Chlorophenyl)-5-Methyl-1H-Pyrazole:
2.7.10.1;

The structure of Halk in Complex with 3-(3-Chlorophenyl)-5-Methyl-1H-Pyrazole, PDB code: 7jys was solved by A.P.Mcgrath, H.Zou, W.Lane, K.Saikatendu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.51 / 2.22
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.73, 56.887, 103.563, 90, 90, 90
R / Rfree (%)	21.4 / 25.3

The binding sites of Chlorine atom in the Halk in Complex with 3-(3-Chlorophenyl)-5-Methyl-1H-Pyrazole (pdb code 7jys). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Halk in Complex with 3-(3-Chlorophenyl)-5-Methyl-1H-Pyrazole, PDB code: 7jys:

Chlorine binding site 1 out of 1 in the Halk in Complex with 3-(3-Chlorophenyl)-5-Methyl-1H-Pyrazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Halk in Complex with 3-(3-Chlorophenyl)-5-Methyl-1H-Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1601 b:58.5 occ:1.00 CL13 A:VTD1601 0.0 58.5 1.0 C12 A:VTD1601 1.8 50.6 1.0 C14 A:VTD1601 2.8 48.0 1.0 C11 A:VTD1601 2.8 49.8 1.0 H141 A:VTD1601 2.9 57.9 1.0 H111 A:VTD1601 2.9 60.0 1.0 HA A:ALA1200 2.9 56.8 1.0 O A:ALA1200 3.4 51.7 1.0 O A:MET1199 3.5 46.3 1.0 HD22 A:LEU1122 3.6 80.8 1.0 CA A:ALA1200 3.7 47.0 1.0 C A:ALA1200 3.7 51.0 1.0 H A:GLY1202 3.7 50.5 1.0 HA2 A:GLY1202 3.9 53.6 1.0 C10 A:VTD1601 4.0 48.7 1.0 C8 A:VTD1601 4.0 47.5 1.0 N A:GLY1202 4.1 41.9 1.0 HD13 A:LEU1122 4.2 74.7 1.0 C A:MET1199 4.2 43.5 1.0 HD11 A:LEU1198 4.3 61.4 1.0 HD21 A:LEU1122 4.3 80.8 1.0 CA A:GLY1202 4.4 44.4 1.0 CD2 A:LEU1122 4.4 67.0 1.0 N A:ALA1200 4.4 43.8 1.0 O A:HOH1726 4.4 67.5 1.0 HA3 A:GLY1202 4.5 53.6 1.0 C9 A:VTD1601 4.6 46.3 1.0 N A:GLY1201 4.7 50.4 1.0 HB1 A:ALA1200 4.7 53.0 1.0 CB A:ALA1200 4.8 43.9 1.0 HD12 A:LEU1198 4.9 61.4 1.0 H101 A:VTD1601 4.9 58.7 1.0 C A:GLY1201 4.9 45.0 1.0 CD1 A:LEU1122 5.0 61.9 1.0

I.Fujimori, T.Wakabayashi, M.Murakami, A.Okabe, T.Ishii, A.Mcgrath, H.Zou, K.S.Saikatendu, H.Imoto. Discovery of Novel and Highly Selective Cyclopropane Alk Inhibitors Through A Fragment-Assisted, Structure-Based Drug Design. Acs Omega V. 5 31984 2020.
ISSN: ESSN 2470-1343
PubMed: 33344853
DOI: 10.1021/ACSOMEGA.0C04900