Chlorine in PDB 8g3y: Mbp-MCL1 in Complex with Ligand 34

The structure of Mbp-MCL1 in Complex with Ligand 34, PDB code: 8g3y was solved by B.R.Miller, P.Shaffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.40 / 1.70
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	99.373, 136.825, 38.549, 90, 90, 90
R / Rfree (%)	18.3 / 21.6

The structure of Mbp-MCL1 in Complex with Ligand 34 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Mbp-MCL1 in Complex with Ligand 34 (pdb code 8g3y). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Mbp-MCL1 in Complex with Ligand 34, PDB code: 8g3y:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Mbp-MCL1 in Complex with Ligand 34


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mbp-MCL1 in Complex with Ligand 34 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:65.4 occ:1.00 O A:HOH711 3.1 52.0 1.0 N A:ASP304 3.3 36.9 1.0 CG A:ASP304 3.6 42.6 1.0 CB A:ASP304 3.7 40.4 1.0 OD2 A:ASP304 3.7 45.2 1.0 N A:ARG303 3.7 35.1 1.0 CB A:ARG303 3.8 38.3 1.0 O A:THR301 3.8 39.7 1.0 OD1 A:ASP304 4.0 42.8 1.0 NE A:ARG303 4.1 46.0 1.0 CA A:ARG303 4.1 35.9 1.0 CA A:ASP304 4.1 37.8 1.0 O A:ARG300 4.2 42.0 1.0 C A:ARG303 4.2 35.7 1.0 NH2 A:ARG303 4.2 50.9 1.0 C A:LYS302 4.2 34.5 1.0 C A:THR301 4.3 38.2 1.0 CZ A:ARG303 4.5 49.1 1.0 CA A:LYS302 4.5 35.3 1.0 N A:LYS302 4.6 35.9 1.0 CG A:ARG303 4.8 40.1 1.0 CD A:ARG303 4.9 43.6 1.0 O A:HOH652 5.0 45.1 1.0 O A:LYS302 5.0 33.6 1.0 N A:TRP305 5.0 35.4 1.0

Chlorine binding site 2 out of 3 in the Mbp-MCL1 in Complex with Ligand 34


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mbp-MCL1 in Complex with Ligand 34 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:78.1 occ:1.00 O A:HOH924 3.4 44.9 1.0 O A:GLU-192 3.5 44.0 1.0 O A:GLY-191 4.2 40.6 1.0 CG A:GLU-193 4.2 49.3 1.0 C A:GLY-191 4.3 40.1 1.0 CD A:LYS-190 4.4 43.8 1.0 CG A:LYS-190 4.5 41.3 1.0 O A:HOH530 4.6 41.0 1.0 C A:GLU-192 4.6 42.9 1.0 OE1 A:GLU-193 4.7 56.6 1.0 CB A:LYS-190 4.7 39.3 1.0 CA A:GLY-191 4.7 41.2 1.0 CD A:GLU-193 4.7 53.4 1.0 N A:LYS-190 4.8 38.6 1.0

Chlorine binding site 3 out of 3 in the Mbp-MCL1 in Complex with Ligand 34


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mbp-MCL1 in Complex with Ligand 34 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:39.5 occ:1.00 CL30 A:YKL407 0.0 39.5 1.0 C29 A:YKL407 1.7 38.4 1.0 C31 A:YKL407 2.7 38.1 1.0 C28 A:YKL407 2.7 38.5 1.0 CD1 A:LEU290 3.5 34.8 1.0 CA A:GLY271 3.8 28.6 1.0 CD1 A:ILE294 3.9 28.0 1.0 SD A:MET250 3.9 40.3 1.0 C32 A:YKL407 4.0 38.7 1.0 CG1 A:ILE294 4.0 28.7 1.0 C27 A:YKL407 4.0 38.7 1.0 CD1 A:LEU246 4.1 45.4 1.0 N A:GLY271 4.3 29.4 1.0 CG A:LEU290 4.4 32.3 1.0 CG2 A:VAL274 4.5 35.7 1.0 C33 A:YKL407 4.5 40.0 1.0 CD2 A:PHE270 4.5 38.3 1.0 CE A:MET250 4.6 40.9 1.0 CG A:MET250 4.7 43.0 1.0 CD2 A:LEU290 4.7 32.6 1.0 CB A:VAL274 4.7 33.7 1.0 C A:PHE270 4.9 31.8 1.0 O A:PHE270 4.9 32.2 1.0 CB A:LEU246 4.9 47.8 1.0 CE2 A:PHE270 5.0 40.3 1.0 CG A:LEU246 5.0 48.2 1.0

F.Romanov-Michailidis, C.C.Hsiao, L.M.Urner, S.Jerhaoui, M.Surkyn, B.Miller, A.Vos, M.Dominguez Blanco, R.Bueters, P.Vinken, M.Bekkers, D.Walker, B.Pietrak, W.Eyckmans, J.L.Dores-Sousa, S.Joo Koo, W.Lento, M.Bauser, U.Philippar, F.J.R.Rombouts. Discovery of An Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37114951
DOI: 10.1021/ACS.JMEDCHEM.2C01953