Chlorine in PDB 8v78: Crystal Structure of the Core Catalytic Domain of Human Inositol Phosphate Multikinase in Complex with Compound 14

All present enzymatic activity of Crystal Structure of the Core Catalytic Domain of Human Inositol Phosphate Multikinase in Complex with Compound 14:
2.7.1.140; 2.7.1.151; 2.7.1.153;

The structure of Crystal Structure of the Core Catalytic Domain of Human Inositol Phosphate Multikinase in Complex with Compound 14, PDB code: 8v78 was solved by H.Wang, S.B.Shears, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.45 / 1.96
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	78.196, 78.196, 85.339, 90, 90, 90
R / Rfree (%)	17.1 / 22.1

The binding sites of Chlorine atom in the Crystal Structure of the Core Catalytic Domain of Human Inositol Phosphate Multikinase in Complex with Compound 14 (pdb code 8v78). 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 the Core Catalytic Domain of Human Inositol Phosphate Multikinase in Complex with Compound 14, PDB code: 8v78:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Core Catalytic Domain of Human Inositol Phosphate Multikinase in Complex with Compound 14


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 the Core Catalytic Domain of Human Inositol Phosphate Multikinase in Complex with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:60.0 occ:1.00 CLBC A:YJB1001 0.0 60.0 1.0 CAY A:YJB1001 1.7 48.0 1.0 CAX A:YJB1001 2.7 50.8 1.0 CAU A:YJB1001 2.7 42.0 1.0 OAZ A:YJB1001 2.9 39.0 1.0 NBA A:YJB1001 4.0 44.0 1.0 CAW A:YJB1001 4.0 49.2 1.0 CAN A:YJB1001 4.2 32.2 1.0 O A:HOH1214 4.3 52.1 1.0 CAV A:YJB1001 4.5 48.0 1.0 O A:HOH1226 5.0 77.1 1.0 CAM A:YJB1001 5.0 26.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Core Catalytic Domain of Human Inositol Phosphate Multikinase in Complex with Compound 14


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 the Core Catalytic Domain of Human Inositol Phosphate Multikinase in Complex with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:62.2 occ:1.00 CLBB A:YJB1001 0.0 62.2 1.0 CAW A:YJB1001 1.6 49.2 1.0 CAV A:YJB1001 2.6 48.0 1.0 CAX A:YJB1001 2.6 50.8 1.0 C A:GLY180 2.9 20.1 1.0 O A:GLY180 3.1 20.4 1.0 N A:MET181 3.2 20.6 1.0 CA A:GLY180 3.4 20.4 1.0 CA A:MET181 3.6 21.3 1.0 O A:HOH1226 3.6 77.1 1.0 NBA A:YJB1001 3.9 44.0 1.0 CAY A:YJB1001 3.9 48.0 1.0 C A:MET181 4.0 21.9 1.0 N A:GLY180 4.1 20.4 1.0 N A:ASP144 4.2 14.0 1.0 O A:ILE142 4.3 15.6 1.0 CAU A:YJB1001 4.4 42.0 1.0 CB A:ASP144 4.4 15.5 1.0 N A:ARG182 4.5 23.6 1.0 O A:MET181 4.5 21.8 1.0 CA A:MET143 4.7 14.8 1.0 O A:GLU194 4.8 28.8 1.0 C A:MET143 4.8 14.3 1.0 C A:ILE142 4.9 15.0 1.0 CA A:ASP144 5.0 14.2 1.0 CB A:MET181 5.0 22.5 1.0 C A:LEU179 5.0 19.6 1.0

H.Wang, S.B.Shears. Structure-Based Development of Ipmk Kinase Inhibitors. To Be Published.