Chlorine in PDB 7tnh: Crystal Structure of CSF1R Kinase Domain in Complex with Dp-6233

All present enzymatic activity of Crystal Structure of CSF1R Kinase Domain in Complex with Dp-6233:
2.7.10.1;

The structure of Crystal Structure of CSF1R Kinase Domain in Complex with Dp-6233, PDB code: 7tnh was solved by T.E.Edwards, T.L.Arakaki, L.Chun, D.L.Flynn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.57 / 2.70
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	81.08, 81.08, 146.67, 90, 90, 120
R / Rfree (%)	21.5 / 26.9

The structure of Crystal Structure of CSF1R Kinase Domain in Complex with Dp-6233 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of CSF1R Kinase Domain in Complex with Dp-6233 (pdb code 7tnh). 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 CSF1R Kinase Domain in Complex with Dp-6233, PDB code: 7tnh:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of CSF1R Kinase Domain in Complex with Dp-6233


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 CSF1R Kinase Domain in Complex with Dp-6233 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1002 b:48.5 occ:0.33 N A:GLY656 3.4 67.3 1.0 CA A:GLY656 4.0 65.8 1.0 C A:HIS655 4.4 66.2 1.0 CB A:HIS655 4.5 72.4 1.0 CA A:HIS655 4.6 70.3 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of CSF1R Kinase Domain in Complex with Dp-6233


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 CSF1R Kinase Domain in Complex with Dp-6233 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1003 b:88.4 occ:1.00 ND2 A:ASN645 3.3 69.7 1.0 CG A:GLN761 3.3 70.1 1.0 OD1 A:ASN645 3.6 71.9 1.0 OE1 A:GLN764 3.6 87.5 1.0 CG A:ASN645 3.9 70.5 1.0 OE1 A:GLU644 3.9 97.0 1.0 NE2 A:GLN761 4.0 71.2 1.0 NE2 A:GLN764 4.1 84.0 1.0 CD A:GLN761 4.1 73.6 1.0 CD A:GLN764 4.2 83.7 1.0 CB A:GLN761 4.2 66.5 1.0 CG1 A:VAL791 4.4 74.8 1.0 CD A:GLU644 4.5 90.8 1.0 CA A:GLN761 4.7 64.4 1.0 CG A:GLU644 5.0 85.2 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of CSF1R Kinase Domain in Complex with Dp-6233


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 CSF1R Kinase Domain in Complex with Dp-6233 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1004 b:73.5 occ:1.00 NH2 A:ARG676 3.3 58.9 1.0 NH1 A:ARG676 3.5 62.8 1.0 CZ A:ARG676 3.9 61.3 1.0 ND2 A:ASN808 3.9 54.7 1.0 ND2 A:ASN854 4.1 55.8 1.0 CB A:ASN854 4.3 54.0 1.0 CG A:ASN854 4.5 57.0 1.0 CG A:ASN808 4.9 54.6 1.0 OD1 A:ASN808 4.9 60.4 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of CSF1R Kinase Domain in Complex with Dp-6233


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 CSF1R Kinase Domain in Complex with Dp-6233 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1005 b:74.3 occ:1.00 N A:LYS883 3.7 74.4 1.0 CA A:PRO882 4.1 69.7 1.0 C A:PRO882 4.4 71.0 1.0 CB A:LYS883 4.5 68.6 1.0 CA A:LYS883 4.7 72.5 1.0 CB A:PRO882 4.7 70.0 1.0 O A:ALA881 4.9 65.9 1.0

T.M.Caldwell, M.D.Kaufman, S.C.Wise, Y.Mi Ahn, M.M.Hood, W.P.Lu, W.C.Patt, T.Samarakoon, L.Vogeti, S.Vogeti, K.M.Yates, S.L.Bulfer, B.Le Bourdonnec, B.D.Smith, D.L.Flynn. Discovery of Acyl Ureas As Highly Selective Small Molecule CSF1R Kinase Inhibitors. Bioorg.Med.Chem.Lett. V. 74 28929 2022.
ISSN: ESSN 1464-3405
PubMed: 35961461
DOI: 10.1016/J.BMCL.2022.128929