Chlorine in PDB 7na2: HDM2 in Complex with Compound 56

All present enzymatic activity of HDM2 in Complex with Compound 56:
2.3.2.27;

The structure of HDM2 in Complex with Compound 56, PDB code: 7na2 was solved by G.Scapin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.74 / 1.86
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	37.925, 68.341, 42.105, 90, 113.12, 90
R / Rfree (%)	18.6 / 25.9

The binding sites of Chlorine atom in the HDM2 in Complex with Compound 56 (pdb code 7na2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the HDM2 in Complex with Compound 56, PDB code: 7na2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the HDM2 in Complex with Compound 56


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of HDM2 in Complex with Compound 56 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:25.5 occ:1.00 CL32 A:1I0201 0.0 25.5 1.0 C31 A:1I0201 1.8 23.4 1.0 C33 A:1I0201 2.7 26.1 1.0 C30 A:1I0201 2.8 22.1 1.0 CD1 A:LEU54 3.6 26.5 1.0 CD2 A:HIS96 3.6 31.4 1.0 CA A:HIS96 3.7 23.1 1.0 CB A:HIS96 3.7 21.2 1.0 CG A:HIS96 3.8 26.3 1.0 CG2 A:ILE99 3.9 19.6 1.0 O A:HIS96 3.9 21.3 1.0 CB A:ILE99 4.0 31.5 1.0 N29 A:1I0201 4.0 22.6 1.0 CE1 A:TYR100 4.0 29.1 1.0 C27 A:1I0201 4.1 23.5 1.0 CD1 A:ILE99 4.1 19.6 1.0 CD1 A:TYR100 4.2 21.0 1.0 C A:HIS96 4.2 23.6 1.0 C28 A:1I0201 4.5 22.0 1.0 O A:HOH340 4.6 29.6 0.5 NE2 A:HIS96 4.6 33.1 1.0 CG1 A:ILE99 4.7 22.1 1.0 C19 A:1I0201 4.7 23.2 1.0 CG A:LEU54 4.7 32.3 1.0 ND1 A:HIS96 4.8 36.0 1.0 N A:HIS96 4.9 33.5 1.0

Chlorine binding site 2 out of 2 in the HDM2 in Complex with Compound 56


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of HDM2 in Complex with Compound 56 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:23.6 occ:1.00 CL32 B:1I0201 0.0 23.6 1.0 C31 B:1I0201 1.8 20.0 1.0 C33 B:1I0201 2.8 17.8 1.0 C30 B:1I0201 2.8 24.7 1.0 CD1 B:LEU54 3.6 29.1 1.0 CD2 B:HIS96 3.8 21.8 1.0 CA B:HIS96 3.8 24.8 1.0 CG B:HIS96 3.8 23.6 1.0 CG2 B:ILE99 3.9 20.4 1.0 CD1 B:ILE99 3.9 16.0 1.0 CB B:HIS96 3.9 20.8 1.0 O B:HIS96 4.0 20.8 1.0 CB B:ILE99 4.0 19.8 1.0 CE1 B:TYR100 4.0 28.2 1.0 N29 B:1I0201 4.0 28.0 1.0 C27 B:1I0201 4.1 28.5 1.0 CD1 B:TYR100 4.1 19.5 1.0 O B:HOH337 4.3 46.0 1.0 C B:HIS96 4.3 20.8 1.0 C28 B:1I0201 4.5 28.3 1.0 CG1 B:ILE99 4.6 23.0 1.0 CG B:LEU54 4.6 31.0 1.0 NE2 B:HIS96 4.6 31.2 1.0 ND1 B:HIS96 4.6 36.0 1.0 C19 B:1I0201 4.7 23.1 1.0 N B:HIS96 4.8 22.8 1.0 CE1 B:HIS96 5.0 33.2 1.0

M.H.Reutershan, M.R.Machacek, M.D.Altman, S.Bogen, M.Cai, C.Cammarano, D.Chen, M.Christopher, J.Cryan, P.Daublain, X.Fradera, P.Geda, P.Goldenblatt, A.D.Hill, R.A.Kemper, V.Kutilek, C.Li, M.Martinez, M.Mccoy, L.Nair, W.Pan, C.F.Thompson, G.Scapin, M.Shizuka, M.L.Spatz, D.Steinhuebel, B.Sun, M.E.Voss, X.Wang, L.Yang, T.C.Yeh, I.Dussault, C.G.Marshall, B.W.Trotter. Discovery of Mk-4688 : An Efficient Inhibitor of the HDM2-P53 Protein-Protein Interaction. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34714078
DOI: 10.1021/ACS.JMEDCHEM.1C01524