Chlorine in PDB 6q9q: Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes

The structure of Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes, PDB code: 6q9q was solved by J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	118.801, 75.367, 62.773, 90.00, 93.07, 90.00
R / Rfree (%)	23.4 / 25.2

The binding sites of Chlorine atom in the Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes (pdb code 6q9q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes, PDB code: 6q9q:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:43.1 occ:1.00 CL1 A:HUE201 0.0 43.1 1.0 C2 A:HUE201 1.7 40.2 1.0 C3 A:HUE201 2.7 41.0 1.0 C13 A:HUE201 2.7 39.6 1.0 CD1 A:LEU99 3.1 66.3 1.0 CG A:LEU99 3.6 66.6 1.0 CB A:LEU57 3.8 37.3 1.0 C5 A:HUE201 4.0 40.2 1.0 CD1 A:ILE61 4.0 30.8 1.0 C11 A:HUE201 4.0 39.8 1.0 CD1 A:LEU57 4.1 37.6 1.0 CE A:MET54 4.2 50.3 1.0 CZ A:PHE91 4.4 43.6 1.0 CD2 A:LEU99 4.5 66.2 1.0 C10 A:HUE201 4.5 39.5 1.0 CG A:LEU57 4.5 37.4 1.0 CB A:LEU99 4.7 66.2 1.0 CE1 A:PHE91 4.7 44.2 1.0 C A:LEU57 4.8 36.5 1.0 CL2 A:HUE201 4.9 56.9 1.0 CA A:LEU57 5.0 37.1 1.0

Chlorine binding site 2 out of 8 in the Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:56.9 occ:1.00 CL2 A:HUE201 0.0 56.9 1.0 C43 A:HUE201 1.7 51.6 1.0 C44 A:HUE201 2.7 50.6 1.0 C41 A:HUE201 2.7 50.1 1.0 CB A:PRO96 3.5 63.7 1.0 CE A:MET54 3.6 50.3 1.0 CE2 A:TYR100 3.8 70.3 1.0 C46 A:HUE201 4.0 48.0 1.0 C39 A:HUE201 4.0 47.2 1.0 CA A:PRO96 4.1 63.7 1.0 CB A:LEU99 4.2 66.2 1.0 OH A:TYR100 4.3 70.5 1.0 CZ A:TYR100 4.3 70.5 1.0 C13 A:HUE201 4.4 39.6 1.0 CG A:LEU99 4.4 66.6 1.0 C2 A:HUE201 4.5 40.2 1.0 CD2 A:TYR100 4.5 69.5 1.0 C38 A:HUE201 4.5 46.6 1.0 O A:PRO96 4.7 64.4 1.0 C11 A:HUE201 4.7 39.8 1.0 CG A:PRO96 4.8 63.4 1.0 CL1 A:HUE201 4.9 43.1 1.0 C A:PRO96 4.9 64.5 1.0 C3 A:HUE201 4.9 41.0 1.0

Chlorine binding site 3 out of 8 in the Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:43.5 occ:1.00 CL1 B:HUE201 0.0 43.5 1.0 C2 B:HUE201 1.7 40.9 1.0 C13 B:HUE201 2.7 40.5 1.0 C3 B:HUE201 2.7 41.3 1.0 CD1 B:LEU99 3.6 40.5 1.0 CZ B:PHE91 3.6 43.7 1.0 CD2 B:LEU99 3.6 41.6 1.0 CD1 B:ILE61 3.7 35.0 1.0 C5 B:HUE201 4.0 42.6 1.0 CB B:LEU57 4.0 31.7 1.0 C11 B:HUE201 4.0 41.8 1.0 CD1 B:LEU57 4.1 29.9 1.0 CG B:LEU99 4.2 40.1 1.0 CE1 B:PHE91 4.2 42.8 1.0 C10 B:HUE201 4.5 42.6 1.0 CE2 B:PHE91 4.5 43.1 1.0 CG B:LEU57 4.5 31.4 1.0 CD2 B:LEU57 4.7 30.9 1.0 CD1 B:LEU82 4.9 34.1 1.0 O B:LEU57 5.0 31.6 1.0 C B:LEU57 5.0 32.1 1.0 CD2 B:LEU82 5.0 34.5 1.0

Chlorine binding site 4 out of 8 in the Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:60.1 occ:1.00 CL2 B:HUE201 0.0 60.1 1.0 C43 B:HUE201 1.8 55.5 1.0 C41 B:HUE201 2.7 54.6 1.0 C44 B:HUE201 2.8 54.9 1.0 CB B:PRO96 3.4 45.6 1.0 CD2 B:LEU99 3.5 41.6 1.0 CA B:PRO96 3.7 45.4 1.0 C39 B:HUE201 4.0 52.6 1.0 C46 B:HUE201 4.1 53.3 1.0 CZ C:TYR100 4.1 52.2 1.0 CE1 C:TYR100 4.1 52.9 1.0 CE2 C:TYR100 4.3 51.5 1.0 CD1 C:TYR100 4.3 52.7 1.0 O B:HOH342 4.4 65.1 1.0 CD2 C:TYR100 4.4 52.0 1.0 O B:PRO96 4.4 44.1 1.0 CG C:TYR100 4.4 52.4 1.0 CG B:LEU99 4.4 40.1 1.0 CB B:LEU99 4.5 39.4 1.0 C38 B:HUE201 4.6 51.6 1.0 C B:PRO96 4.6 44.4 1.0 OH C:TYR100 4.6 51.5 1.0 CG B:PRO96 4.7 46.2 1.0 CE B:MET54 4.7 44.1 1.0 O B:VAL93 4.8 48.2 1.0 N B:PRO96 4.8 46.2 1.0

Chlorine binding site 5 out of 8 in the Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:51.2 occ:1.00 CL1 C:HUE201 0.0 51.2 1.0 C2 C:HUE201 1.7 48.6 1.0 C13 C:HUE201 2.7 48.8 1.0 C3 C:HUE201 2.7 48.4 1.0 CD2 C:LEU99 3.2 54.3 1.0 CD1 C:LEU99 3.4 53.7 1.0 CG C:LEU99 3.9 53.2 1.0 CB C:LEU57 4.0 37.0 1.0 CD1 C:ILE61 4.0 38.6 1.0 C5 C:HUE201 4.0 48.9 1.0 C11 C:HUE201 4.0 48.8 1.0 CD1 C:LEU57 4.3 38.9 1.0 CZ C:PHE91 4.4 44.9 1.0 CE1 C:PHE91 4.5 45.2 1.0 C10 C:HUE201 4.5 48.6 1.0 CG C:LEU57 4.7 36.9 1.0 CB C:LEU99 4.7 52.3 1.0 C C:LEU57 4.9 37.7 1.0 O C:LEU57 5.0 37.5 1.0

Chlorine binding site 6 out of 8 in the Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:55.7 occ:1.00 CL2 C:HUE201 0.0 55.7 1.0 C43 C:HUE201 1.7 52.9 1.0 C41 C:HUE201 2.7 52.1 1.0 C44 C:HUE201 2.7 52.8 1.0 OH C:TYR100 3.4 51.5 1.0 CD2 C:LEU99 3.5 54.3 1.0 CB C:PRO96 3.5 58.3 1.0 CE C:MET54 3.7 47.9 1.0 CZ C:TYR100 4.0 52.2 1.0 C39 C:HUE201 4.0 51.4 1.0 C46 C:HUE201 4.0 52.6 1.0 CA B:LYS94 4.1 48.8 1.0 CB B:LYS94 4.1 49.0 1.0 CE2 C:TYR100 4.3 51.5 1.0 CG C:PRO96 4.4 58.3 1.0 C38 C:HUE201 4.5 51.8 1.0 O B:VAL93 4.6 48.2 1.0 O B:LYS94 4.6 49.3 1.0 CA C:PRO96 4.7 58.1 1.0 CE1 C:TYR100 4.8 52.9 1.0 C B:LYS94 4.8 49.0 1.0 CG C:LEU99 4.8 53.2 1.0 C13 C:HUE201 4.8 48.8 1.0 C2 C:HUE201 4.9 48.6 1.0

Chlorine binding site 7 out of 8 in the Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl201 b:46.1 occ:1.00 CL1 D:HUE201 0.0 46.1 1.0 C2 D:HUE201 1.7 45.8 1.0 C13 D:HUE201 2.7 45.8 1.0 C3 D:HUE201 2.7 45.5 1.0 CD1 D:LEU99 3.5 62.9 1.0 CB D:LEU57 3.7 36.9 1.0 CG D:LEU99 3.9 62.7 1.0 C5 D:HUE201 4.0 46.4 1.0 C11 D:HUE201 4.0 45.8 1.0 CD1 D:ILE61 4.0 31.1 1.0 CD1 D:LEU57 4.1 37.2 1.0 CZ D:PHE91 4.4 42.5 1.0 CG D:LEU57 4.4 37.6 1.0 C10 D:HUE201 4.4 46.2 1.0 CE D:MET54 4.5 54.2 1.0 CE1 D:PHE91 4.6 43.5 1.0 CB D:LEU99 4.7 62.3 1.0 C D:LEU57 4.8 36.6 1.0 CL2 D:HUE201 4.8 62.6 1.0 CA D:LEU57 4.9 37.3 1.0 O D:LEU57 5.0 37.2 1.0

Chlorine binding site 8 out of 8 in the Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Hdmx (14-111; C17S) Complexed with Compound 13 at 2.1A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl201 b:62.6 occ:1.00 CL2 D:HUE201 0.0 62.6 1.0 C43 D:HUE201 1.7 58.4 1.0 C41 D:HUE201 2.7 57.9 1.0 C44 D:HUE201 2.7 57.6 1.0 CE D:MET54 3.2 54.2 1.0 CB D:PRO96 3.4 60.6 1.0 C39 D:HUE201 4.0 55.7 1.0 C46 D:HUE201 4.0 55.6 1.0 CG D:PRO96 4.2 60.4 1.0 CG D:LEU99 4.5 62.7 1.0 C2 D:HUE201 4.5 45.8 1.0 C13 D:HUE201 4.5 45.8 1.0 CB D:LEU99 4.5 62.3 1.0 C38 D:HUE201 4.5 54.4 1.0 CA D:PRO96 4.7 60.6 1.0 C3 D:HUE201 4.8 45.5 1.0 C11 D:HUE201 4.8 45.8 1.0 CL1 D:HUE201 4.8 46.1 1.0 SD D:MET54 4.9 57.1 1.0

J.Kallen, A.Izaac, S.Chau, E.Wirth, J.Schoepfer, R.Mah, A.Schlapbach, S.Stutz, A.Vaupel, V.Guagnano, K.Masuya, T.M.Stachyra, B.Salem, P.Chene, F.Gessier, P.Holzer, P.Furet. Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes. Chemmedchem V. 14 1305 2019.
ISSN: ESSN 1860-7187
PubMed: 31066983
DOI: 10.1002/CMDC.201900201