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Chlorine in PDB 6q96: HDM2 (17-111, Wild Type) Complexed with Compound 12 at 1.8A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes

Enzymatic activity of HDM2 (17-111, Wild Type) Complexed with Compound 12 at 1.8A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes

All present enzymatic activity of HDM2 (17-111, Wild Type) Complexed with Compound 12 at 1.8A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes:
2.3.2.27;

Protein crystallography data

The structure of HDM2 (17-111, Wild Type) Complexed with Compound 12 at 1.8A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes, PDB code: 6q96 was solved by J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.66 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.140, 67.593, 79.726, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 22

Chlorine Binding Sites:

The binding sites of Chlorine atom in the HDM2 (17-111, Wild Type) Complexed with Compound 12 at 1.8A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes (pdb code 6q96). 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 (17-111, Wild Type) Complexed with Compound 12 at 1.8A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes, PDB code: 6q96:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6q96

Go back to Chlorine Binding Sites List in 6q96
Chlorine binding site 1 out of 2 in the HDM2 (17-111, Wild Type) Complexed with Compound 12 at 1.8A; 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 HDM2 (17-111, Wild Type) Complexed with Compound 12 at 1.8A; 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:27.0
occ:1.00
 CL A:HRE201 0.0 27.0 1.0
C35 A:HRE201 1.8 27.1 1.0
C34 A:HRE201 2.7 28.7 1.0
C37 A:HRE201 2.8 25.9 1.0
CG A:HIS96 3.5 24.3 1.0
CB A:HIS96 3.6 23.3 1.0
CZ A:TYR100 3.6 26.8 1.0
CA A:HIS96 3.7 22.9 1.0
O A:HIS96 3.7 21.5 1.0
CD2 A:LEU54 3.8 23.1 1.0
CG2 A:ILE99 3.8 20.5 1.0
OH A:TYR100 3.9 30.1 1.0
CD2 A:HIS96 3.9 24.2 1.0
CE1 A:TYR100 3.9 26.0 1.0
N36 A:HRE201 3.9 29.3 1.0
CE2 A:TYR100 4.0 25.5 1.0
ND1 A:HIS96 4.0 25.3 1.0
CB A:ILE99 4.0 21.0 1.0
C32 A:HRE201 4.1 27.8 1.0
C A:HIS96 4.2 22.5 1.0
CD1 A:LEU54 4.3 25.5 1.0
CD1 A:ILE99 4.4 22.3 1.0
CD1 A:TYR100 4.4 23.9 1.0
NE2 A:HIS96 4.4 25.4 1.0
CD2 A:TYR100 4.5 23.6 1.0
C33 A:HRE201 4.5 29.9 1.0
CE1 A:HIS96 4.5 26.5 1.0
CG A:LEU54 4.7 22.8 1.0
CG A:TYR100 4.7 21.7 1.0
CG1 A:ILE99 4.8 21.1 1.0
N A:TYR100 5.0 20.4 1.0
N A:HIS96 5.0 23.4 1.0

Chlorine binding site 2 out of 2 in 6q96

Go back to Chlorine Binding Sites List in 6q96
Chlorine binding site 2 out of 2 in the HDM2 (17-111, Wild Type) Complexed with Compound 12 at 1.8A; 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 HDM2 (17-111, Wild Type) Complexed with Compound 12 at 1.8A; 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:29.1
occ:1.00
 CL B:HRE201 0.0 29.1 1.0
C35 B:HRE201 1.7 29.8 1.0
C34 B:HRE201 2.7 30.8 1.0
C37 B:HRE201 2.8 30.1 1.0
CE1 B:TYR100 3.6 25.9 1.0
CG B:HIS96 3.7 24.6 1.0
CG2 B:ILE99 3.7 22.1 1.0
CB B:HIS96 3.7 24.2 1.0
CA B:HIS96 3.8 24.2 1.0
CB B:ILE99 3.8 22.7 1.0
CD2 B:HIS96 3.8 24.9 1.0
CD2 B:LEU54 3.8 28.6 1.0
O B:HIS96 3.9 23.8 1.0
N36 B:HRE201 3.9 31.8 1.0
CZ B:TYR100 3.9 27.1 1.0
CD1 B:TYR100 4.0 23.8 1.0
CD1 B:ILE99 4.1 22.4 1.0
C32 B:HRE201 4.1 30.7 1.0
ND1 B:HIS96 4.2 25.5 1.0
CD1 B:LEU54 4.3 30.1 1.0
C B:HIS96 4.3 24.1 1.0
OH B:TYR100 4.3 30.2 1.0
NE2 B:HIS96 4.4 26.0 1.0
C33 B:HRE201 4.5 32.2 1.0
CG1 B:ILE99 4.5 22.2 1.0
CE2 B:TYR100 4.5 26.4 1.0
CG B:TYR100 4.6 23.2 1.0
CG B:LEU54 4.6 28.5 1.0
CE1 B:HIS96 4.7 26.8 1.0
N B:TYR100 4.8 22.6 1.0
CD2 B:TYR100 4.8 24.6 1.0
O B:HOH302 4.9 40.9 1.0
N B:HIS96 5.0 24.6 1.0
CA B:ILE99 5.0 22.5 1.0

Reference:

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
Page generated: Mon Jul 29 13:51:47 2024

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