Chlorine in PDB 6omu: Structure of Human Bruton'S Tyrosine Kinase in Complex with Evobrutinib

All present enzymatic activity of Structure of Human Bruton'S Tyrosine Kinase in Complex with Evobrutinib:
2.7.10.2;

The structure of Structure of Human Bruton'S Tyrosine Kinase in Complex with Evobrutinib, PDB code: 6omu was solved by I.Mochalkin, A.S.Gardberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.00 / 1.41
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	72.173, 104.520, 37.983, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 22.6

The binding sites of Chlorine atom in the Structure of Human Bruton'S Tyrosine Kinase in Complex with Evobrutinib (pdb code 6omu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Human Bruton'S Tyrosine Kinase in Complex with Evobrutinib, PDB code: 6omu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Human Bruton'S Tyrosine Kinase in Complex with Evobrutinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Bruton'S Tyrosine Kinase in Complex with Evobrutinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:14.1 occ:0.50 O A:HOH1075 2.3 28.2 1.0 O A:HOH1077 2.9 15.9 1.0 N A:ALA478 2.9 7.4 1.0 O A:TYR476 3.1 8.8 1.0 N A:ASP531 3.2 8.0 1.0 CB A:ALA478 3.4 8.7 1.0 CB A:ASN530 3.4 6.1 1.0 CA A:ASN530 3.5 5.4 1.0 CA A:MET477 3.7 6.6 1.0 CA A:ALA478 3.7 8.1 1.0 C A:MET477 3.8 6.8 1.0 C A:ASN530 3.8 6.8 1.0 O A:HOH839 3.9 25.8 1.0 C A:TYR476 4.0 7.9 1.0 OD1 A:ASP531 4.0 16.3 1.0 CG A:ASP531 4.0 12.4 1.0 CB A:ASP531 4.0 9.7 1.0 CA A:ASP531 4.2 8.5 1.0 O A:HOH878 4.2 23.0 1.0 N A:MET477 4.2 6.2 1.0 O A:HOH909 4.4 20.5 1.0 O A:HOH1038 4.5 24.7 1.0 CG A:ASN530 4.6 7.1 1.0 OD2 A:ASP531 4.6 18.8 1.0 CD2 A:TYR476 4.6 10.8 1.0 O A:HOH947 4.6 19.1 1.0 C A:ALA478 4.9 8.6 1.0 N A:ASN530 4.9 5.0 1.0 CE2 A:TYR476 4.9 12.0 1.0 O A:ASN530 5.0 6.6 1.0 CB A:MET477 5.0 7.1 1.0 O A:MET477 5.0 7.8 1.0 N A:ASN479 5.0 7.8 1.0 O A:VAL529 5.0 5.3 1.0

Chlorine binding site 2 out of 2 in the Structure of Human Bruton'S Tyrosine Kinase in Complex with Evobrutinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Bruton'S Tyrosine Kinase in Complex with Evobrutinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:19.8 occ:0.50 O A:HOH839 2.6 25.8 1.0 O A:ASP426 2.8 11.0 1.0 N A:TYR476 2.9 7.5 1.0 O A:HOH980 3.4 27.8 1.0 CA A:GLU475 3.5 9.6 1.0 OH A:TYR461 3.6 18.7 1.0 C A:ASP426 3.6 10.1 1.0 C A:GLU475 3.6 8.9 1.0 O A:HOH878 3.7 23.0 1.0 CB A:TYR476 3.7 7.6 1.0 CA A:TYR476 3.8 7.6 1.0 CB A:ASP426 3.9 9.7 1.0 CG A:GLU475 4.0 12.3 1.0 CB A:GLU475 4.1 11.6 1.0 O A:TYR476 4.2 8.8 1.0 O A:HOH909 4.3 20.5 1.0 CA A:ASP426 4.4 10.8 1.0 CE2 A:TYR461 4.4 14.9 1.0 N A:VAL427 4.5 9.1 1.0 O A:HOH1206 4.5 32.7 1.0 CZ A:TYR461 4.5 16.3 1.0 C A:TYR476 4.5 7.9 1.0 CA A:VAL427 4.6 8.0 1.0 N A:GLU475 4.7 8.9 1.0 O A:THR474 4.7 8.2 1.0 O A:GLU475 4.9 8.4 1.0 N A:ASP426 4.9 11.8 1.0

R.D.Caldwell, H.Qiu, B.C.Askew, A.T.Bender, N.Brugger, M.Camps, M.Dhanabal, V.Dutt, T.Eichhorn, A.S.Gardberg, A.Goutopoulos, R.Grenningloh, J.Head, B.Healey, B.L.Hodous, B.R.Huck, T.L.Johnson, C.Jones, R.C.Jones, I.Mochalkin, F.Morandi, N.Nguyen, M.Meyring, J.R.Potnick, D.C.Santos, R.Schmidt, B.Sherer, A.Shutes, K.Urbahns, A.V.Follis, A.A.Wegener, S.C.Zimmerli, L.Liu-Bujalski. Discovery of Evobrutinib: An Oral, Potent, and Highly Selective, Covalent Bruton'S Tyrosine Kinase (Btk) Inhibitor For the Treatment of Immunological Diseases. J.Med.Chem. V. 62 7643 2019.
ISSN: ISSN 0022-2623
PubMed: 31368705
DOI: 10.1021/ACS.JMEDCHEM.9B00794