Chlorine in PDB 6q9s: Hdmx (14-111; C17S) Complexed with Compound 14 at 2.4A: Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes

Protein crystallography data

The structure of Hdmx (14-111; C17S) Complexed with Compound 14 at 2.4A: Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes, PDB code: 6q9s was solved by J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.95 / 2.40
Space group P 64 2 2
Cell size a, b, c (Å), α, β, γ (°) 93.581, 93.581, 198.467, 90.00, 90.00, 120.00
R / Rfree (%) 24.9 / 26.8

Other elements in 6q9s:

The structure of Hdmx (14-111; C17S) Complexed with Compound 14 at 2.4A: Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes also contains other interesting chemical elements:

Sodium (Na) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Hdmx (14-111; C17S) Complexed with Compound 14 at 2.4A: Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes (pdb code 6q9s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Hdmx (14-111; C17S) Complexed with Compound 14 at 2.4A: Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes, PDB code: 6q9s:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 6q9s

Go back to Chlorine Binding Sites List in 6q9s
Chlorine binding site 1 out of 9 in the Hdmx (14-111; C17S) Complexed with Compound 14 at 2.4A: 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 14 at 2.4A: 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:54.1
occ:1.00
 CL1 A:HRN201 0.0 54.1 1.0
C2 A:HRN201 1.8 53.0 1.0
C9 A:HRN201 2.7 55.7 1.0
C3 A:HRN201 2.8 50.4 1.0
C12 A:HRN201 3.1 45.9 1.0
C34 A:HRN201 3.5 37.6 1.0
O35 A:HRN201 3.5 38.2 1.0
C21 A:HRN201 3.6 37.2 1.0
C90 A:HRN201 3.8 46.5 1.0
N22 A:HRN201 3.9 36.7 1.0
C8 A:HRN201 4.0 57.8 1.0
N36 A:HRN201 4.0 37.7 1.0
C4 A:HRN201 4.1 53.1 1.0
C20 A:HRN201 4.1 37.9 1.0
CB A:MET54 4.1 44.0 1.0
C45 A:HRN201 4.2 39.9 1.0
CAI A:O4B202 4.2 57.0 1.0
N14 A:HRN201 4.3 43.1 1.0
SD A:MET54 4.4 54.2 1.0
C24 A:HRN201 4.5 37.5 1.0
C6 A:HRN201 4.6 56.0 1.0
OAR A:O4B202 4.6 56.2 1.0
C38 A:HRN201 4.6 39.1 1.0
C19 A:HRN201 4.7 39.5 1.0
C25 A:HRN201 4.7 37.6 1.0
CAJ A:O4B202 4.9 57.0 1.0
CE A:MET54 4.9 53.3 1.0
CG A:MET54 4.9 46.9 1.0
OAP A:O4B202 4.9 57.4 1.0
O48 A:HRN201 4.9 41.4 1.0

Chlorine binding site 2 out of 9 in 6q9s

Go back to Chlorine Binding Sites List in 6q9s
Chlorine binding site 2 out of 9 in the Hdmx (14-111; C17S) Complexed with Compound 14 at 2.4A: 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 14 at 2.4A: 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:63.8
occ:1.00
 CL2 A:HRN201 0.0 63.8 1.0
C8 A:HRN201 1.7 57.8 1.0
C9 A:HRN201 2.7 55.7 1.0
C6 A:HRN201 2.7 56.0 1.0
CD1 A:LEU99 3.7 68.6 1.0
CB A:LEU99 3.7 69.4 1.0
CG A:LEU99 3.9 69.7 1.0
CE2 A:TYR100 4.0 73.1 1.0
CA A:PRO96 4.0 69.3 1.0
C2 A:HRN201 4.0 53.0 1.0
C4 A:HRN201 4.0 53.1 1.0
CE A:MET54 4.2 53.3 1.0
CD2 A:TYR100 4.2 72.6 1.0
CB A:PRO96 4.3 69.4 1.0
O A:PRO96 4.4 69.9 1.0
C3 A:HRN201 4.5 50.4 1.0
C A:PRO96 4.7 69.5 1.0
N A:PRO96 4.9 69.2 1.0

Chlorine binding site 3 out of 9 in 6q9s

Go back to Chlorine Binding Sites List in 6q9s
Chlorine binding site 3 out of 9 in the Hdmx (14-111; C17S) Complexed with Compound 14 at 2.4A: 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 14 at 2.4A: 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:42.1
occ:1.00
 CL3 A:HRN201 0.0 42.1 1.0
C30 A:HRN201 1.8 39.5 1.0
C31 A:HRN201 2.7 38.6 1.0
C28 A:HRN201 2.7 38.3 1.0
CD2 A:LEU99 3.5 69.4 1.0
CG A:LEU99 3.5 69.7 1.0
CD1 A:ILE61 3.8 42.4 1.0
CB A:LEU57 3.9 41.6 1.0
C24 A:HRN201 4.0 37.5 1.0
CZ A:PHE91 4.0 53.1 1.0
C26 A:HRN201 4.1 37.5 1.0
CD1 A:LEU99 4.3 68.6 1.0
CD1 A:LEU57 4.3 40.8 1.0
C25 A:HRN201 4.5 37.6 1.0
CG A:LEU57 4.6 41.0 1.0
CB A:LEU99 4.7 69.4 1.0
CE1 A:PHE91 4.7 53.8 1.0
CD1 A:LEU82 4.9 48.3 1.0
CD2 A:LEU82 4.9 49.1 1.0
CD2 A:LEU57 4.9 40.3 1.0
CG1 A:ILE61 5.0 42.8 1.0
CE2 A:PHE91 5.0 53.4 1.0
C A:LEU57 5.0 41.7 1.0

Chlorine binding site 4 out of 9 in 6q9s

Go back to Chlorine Binding Sites List in 6q9s
Chlorine binding site 4 out of 9 in the Hdmx (14-111; C17S) Complexed with Compound 14 at 2.4A: 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 14 at 2.4A: 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:62.1
occ:1.00
 CL1 C:HRN201 0.0 62.1 1.0
C2 C:HRN201 1.8 59.4 1.0
C9 C:HRN201 2.7 60.3 1.0
C3 C:HRN201 2.7 57.4 1.0
C12 C:HRN201 3.1 55.0 1.0
CG C:MET54 3.4 47.3 1.0
C34 C:HRN201 3.4 54.7 1.0
C21 C:HRN201 3.5 52.5 1.0
O35 C:HRN201 3.5 55.3 1.0
N22 C:HRN201 3.7 51.6 1.0
C90 C:HRN201 3.9 55.2 1.0
N36 C:HRN201 4.0 56.8 1.0
C20 C:HRN201 4.0 51.4 1.0
C8 C:HRN201 4.0 60.9 1.0
C4 C:HRN201 4.0 58.0 1.0
CB C:MET54 4.2 42.4 1.0
C45 C:HRN201 4.3 58.4 1.0
N14 C:HRN201 4.3 53.5 1.0
C24 C:HRN201 4.4 50.6 1.0
CAI C:O4B206 4.5 85.2 1.0
C25 C:HRN201 4.5 50.6 1.0
C6 C:HRN201 4.6 59.7 1.0
C19 C:HRN201 4.6 51.5 1.0
OAR C:O4B206 4.6 83.9 1.0
C38 C:HRN201 4.6 57.8 1.0
SD C:MET54 4.7 55.6 1.0

Chlorine binding site 5 out of 9 in 6q9s

Go back to Chlorine Binding Sites List in 6q9s
Chlorine binding site 5 out of 9 in the Hdmx (14-111; C17S) Complexed with Compound 14 at 2.4A: 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 14 at 2.4A: 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:64.1
occ:1.00
 CL2 C:HRN201 0.0 64.1 1.0
C8 C:HRN201 1.8 60.9 1.0
C9 C:HRN201 2.7 60.3 1.0
C6 C:HRN201 2.7 59.7 1.0
CD1 C:LEU99 3.5 55.2 1.0
CB C:PRO96 3.5 58.4 1.0
CG C:LEU99 3.6 55.2 1.0
CB C:LEU99 3.8 54.9 1.0
CA C:PRO96 4.0 58.1 1.0
C4 C:HRN201 4.0 58.0 1.0
C2 C:HRN201 4.1 59.4 1.0
O C:PRO96 4.5 58.5 1.0
C28 C:HRN201 4.5 48.6 1.0
CE1 C:TYR100 4.6 59.6 1.0
C30 C:HRN201 4.6 48.5 1.0
C3 C:HRN201 4.6 57.4 1.0
CZ C:TYR100 4.7 61.6 1.0
CE C:MET54 4.7 54.5 1.0
OH C:TYR100 4.7 63.3 1.0
C C:PRO96 4.8 58.0 1.0
C26 C:HRN201 4.8 48.8 1.0
CG C:PRO96 4.9 58.6 1.0
C31 C:HRN201 4.9 48.1 1.0
CL3 C:HRN201 5.0 47.6 1.0

Chlorine binding site 6 out of 9 in 6q9s

Go back to Chlorine Binding Sites List in 6q9s
Chlorine binding site 6 out of 9 in the Hdmx (14-111; C17S) Complexed with Compound 14 at 2.4A: 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 14 at 2.4A: 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:47.6
occ:1.00
 CL3 C:HRN201 0.0 47.6 1.0
C30 C:HRN201 1.7 48.5 1.0
C31 C:HRN201 2.7 48.1 1.0
C28 C:HRN201 2.7 48.6 1.0
CD2 C:LEU99 3.4 56.0 1.0
CG C:LEU99 3.6 55.2 1.0
CD1 C:ILE61 3.7 42.5 1.0
CB C:LEU57 3.9 37.7 1.0
C24 C:HRN201 4.0 50.6 1.0
CZ C:PHE91 4.0 37.2 1.0
C26 C:HRN201 4.0 48.8 1.0
CD1 C:LEU99 4.3 55.2 1.0
CD1 C:LEU57 4.3 35.4 1.0
CE1 C:PHE91 4.4 37.3 1.0
C25 C:HRN201 4.5 50.6 1.0
CG C:LEU57 4.6 36.9 1.0
C C:LEU57 4.8 38.5 1.0
CB C:LEU99 4.8 54.9 1.0
CG1 C:ILE61 4.9 41.1 1.0
CA C:LEU57 5.0 38.2 1.0
O C:LEU57 5.0 38.2 1.0
CL2 C:HRN201 5.0 64.1 1.0

Chlorine binding site 7 out of 9 in 6q9s

Go back to Chlorine Binding Sites List in 6q9s
Chlorine binding site 7 out of 9 in the Hdmx (14-111; C17S) Complexed with Compound 14 at 2.4A: 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 14 at 2.4A: 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:50.2
occ:1.00
 CL1 B:HRN201 0.0 50.2 1.0
C2 B:HRN201 1.8 49.0 1.0
C9 B:HRN201 2.7 49.1 1.0
C3 B:HRN201 2.8 48.8 1.0
C12 B:HRN201 3.2 49.7 1.0
C90 B:HRN201 3.7 50.0 1.0
C34 B:HRN201 3.7 51.9 1.0
CB B:MET54 3.8 41.1 1.0
C21 B:HRN201 3.8 48.9 1.0
O35 B:HRN201 3.8 51.6 1.0
CAF A:O4B208 3.8 45.1 1.0
CG B:MET54 3.9 42.8 1.0
N22 B:HRN201 4.0 46.8 1.0
C8 B:HRN201 4.0 49.5 1.0
C4 B:HRN201 4.1 48.2 1.0
OAN A:O4B208 4.1 43.8 1.0
SD B:MET54 4.1 48.2 1.0
N36 B:HRN201 4.3 54.1 1.0
C20 B:HRN201 4.3 48.8 1.0
CAE A:O4B208 4.3 43.8 1.0
OAP A:O4B208 4.3 46.6 1.0
N14 B:HRN201 4.5 50.7 1.0
C45 B:HRN201 4.5 56.4 1.0
C24 B:HRN201 4.6 46.9 1.0
C6 B:HRN201 4.6 48.4 1.0
CAI A:O4B208 4.7 47.9 1.0
C25 B:HRN201 4.8 46.9 1.0
C19 B:HRN201 4.9 50.0 1.0
C38 B:HRN201 4.9 56.3 1.0
CA B:MET54 4.9 41.0 1.0
CE B:MET54 4.9 46.1 1.0

Chlorine binding site 8 out of 9 in 6q9s

Go back to Chlorine Binding Sites List in 6q9s
Chlorine binding site 8 out of 9 in the Hdmx (14-111; C17S) Complexed with Compound 14 at 2.4A: 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 14 at 2.4A: 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:53.3
occ:1.00
 CL2 B:HRN201 0.0 53.3 1.0
C8 B:HRN201 1.7 49.5 1.0
C9 B:HRN201 2.7 49.1 1.0
C6 B:HRN201 2.7 48.4 1.0
CB B:PRO96 3.5 43.3 1.0
CE2 B:TYR100 3.5 42.3 1.0
CZ B:PHE91 3.6 42.0 1.0
CA B:PRO96 3.6 43.5 1.0
CD1 B:LEU99 3.7 45.5 1.0
O B:PRO96 3.9 43.0 1.0
C2 B:HRN201 4.0 49.0 1.0
C4 B:HRN201 4.0 48.2 1.0
CB B:LEU99 4.0 42.5 1.0
CD2 B:TYR100 4.1 42.7 1.0
CG B:LEU99 4.1 43.5 1.0
CAA A:O4B208 4.1 47.2 1.0
C B:PRO96 4.3 43.3 1.0
CE2 B:PHE91 4.4 42.1 1.0
CZ B:TYR100 4.4 42.6 1.0
CE1 B:PHE91 4.4 41.8 1.0
OH B:TYR100 4.5 42.8 1.0
CAB A:O4B208 4.5 46.1 1.0
C3 B:HRN201 4.6 48.8 1.0
N B:PRO96 4.8 43.9 1.0
CG B:PRO96 4.9 43.1 1.0
OAM A:O4B208 4.9 50.5 1.0

Chlorine binding site 9 out of 9 in 6q9s

Go back to Chlorine Binding Sites List in 6q9s
Chlorine binding site 9 out of 9 in the Hdmx (14-111; C17S) Complexed with Compound 14 at 2.4A: 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 9 of Hdmx (14-111; C17S) Complexed with Compound 14 at 2.4A: 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
 CL3 B:HRN201 0.0 43.5 1.0
C30 B:HRN201 1.8 45.6 1.0
C28 B:HRN201 2.7 44.8 1.0
C31 B:HRN201 2.7 45.5 1.0
CD1 B:ILE61 3.5 45.6 1.0
CD2 B:LEU99 3.7 44.9 1.0
CG B:LEU99 3.9 43.5 1.0
C24 B:HRN201 4.0 46.9 1.0
C26 B:HRN201 4.1 45.2 1.0
CB B:LEU57 4.2 40.5 1.0
CD1 B:LEU57 4.2 39.1 1.0
CD2 B:LEU82 4.5 39.9 1.0
C25 B:HRN201 4.5 46.9 1.0
CE2 B:PHE91 4.6 42.1 1.0
CD1 B:LEU82 4.7 39.5 1.0
CG B:LEU57 4.7 40.6 1.0
CG1 B:ILE61 4.7 45.6 1.0
CD2 B:PHE91 4.8 41.0 1.0
CD1 B:LEU99 4.8 45.5 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: Sat Dec 12 13:33:10 2020

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