Chlorine in PDB 6gvj: Human MPS1 Kinase Domain with Ordered Activation Loop

All present enzymatic activity of Human MPS1 Kinase Domain with Ordered Activation Loop:
2.7.12.1;

The structure of Human MPS1 Kinase Domain with Ordered Activation Loop, PDB code: 6gvj was solved by J.C.Roorda, Y.Hiruma, R.P.Joosten, A.Perrakis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.29 / 2.41
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	70.825, 102.613, 110.973, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 23.3

The binding sites of Chlorine atom in the Human MPS1 Kinase Domain with Ordered Activation Loop (pdb code 6gvj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human MPS1 Kinase Domain with Ordered Activation Loop, PDB code: 6gvj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human MPS1 Kinase Domain with Ordered Activation Loop


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human MPS1 Kinase Domain with Ordered Activation Loop within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl907 b:75.3 occ:1.00 O A:HOH1020 3.0 54.7 1.0 NH2 A:ARG624 3.7 48.5 1.0 NH1 A:ARG624 4.1 46.1 1.0 CZ A:ARG624 4.3 46.7 1.0 O A:THR728 4.4 49.6 1.0 OE2 A:GLU761 4.4 51.2 1.0 CG2 A:ILE759 4.5 51.5 1.0 CB A:ILE759 4.6 52.9 1.0 CD A:PRO760 4.7 53.1 1.0 CD1 A:ILE759 5.0 52.2 1.0 CG2 A:THR728 5.0 47.1 1.0

Chlorine binding site 2 out of 2 in the Human MPS1 Kinase Domain with Ordered Activation Loop


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human MPS1 Kinase Domain with Ordered Activation Loop within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl908 b:90.5 occ:1.00 N A:GLY535 3.3 92.6 1.0 N A:MET671 3.5 82.1 1.0 OH A:TYR568 3.5 62.8 1.0 CB A:SER537 3.5 57.5 1.0 CA A:GLN670 3.5 75.0 1.0 O A:HOH1027 3.7 70.0 1.0 CB A:GLN670 4.0 75.8 1.0 C A:GLN670 4.0 77.2 1.0 CA A:GLY535 4.1 93.0 1.0 OG A:SER537 4.1 63.2 1.0 C A:GLY534 4.2 92.4 1.0 CA A:GLY534 4.2 90.9 1.0 NZ A:LYS553 4.2 61.0 1.0 O A:MET671 4.3 91.8 1.0 O A:ASN669 4.3 71.8 1.0 CG A:MET671 4.4 0.1 1.0 N A:SER536 4.4 84.4 1.0 CA A:MET671 4.6 87.6 1.0 N A:GLN670 4.7 72.5 1.0 CZ A:TYR568 4.7 65.5 1.0 CE A:MET671 4.8 0.6 1.0 CA A:SER537 4.8 60.4 1.0 C A:GLY535 4.9 91.2 1.0 N A:SER537 4.9 64.7 1.0 C A:MET671 4.9 87.0 1.0 CB A:MET671 4.9 93.5 1.0 C A:ASN669 5.0 67.5 1.0

J.C.Roorda, R.P.Joosten, A.Perrakis, Y.Hiruma. A Crystal Structure of the Human Protein Kinase MPS1 Reveals An Ordered Conformation of the Activation Loop. Proteins V. 87 348 2019.
ISSN: ESSN 1097-0134
PubMed: 30582207
DOI: 10.1002/PROT.25651