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Chlorine in PDB 6q9l: HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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, Wildtype) Complexed with Compound 9 at 1.13A; 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, Wildtype) Complexed with Compound 9 at 1.13A; 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, Wildtype) Complexed with Compound 9 at 1.13A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes, PDB code: 6q9l 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 / 1.13
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 56.773, 87.407, 37.141, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 19

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes (pdb code 6q9l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; Structural States of HDM2 and Hdmx: X-Ray Elucidation of Adaptations and Binding Interactions For Different Chemical Compound Classes, PDB code: 6q9l:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 6q9l

Go back to Chlorine Binding Sites List in 6q9l
Chlorine binding site 1 out of 12 in the HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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, Wildtype) Complexed with Compound 9 at 1.13A; 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:6.5
occ:1.00
 CL1 A:HTZ201 0.0 6.5 1.0
C2 A:HTZ201 1.7 5.5 1.0
C3 A:HTZ201 2.7 5.5 1.0
C13 A:HTZ201 2.7 5.9 1.0
CD1 A:ILE61 3.8 8.9 1.0
CG2 A:ILE99 3.8 8.6 1.0
CB A:LEU57 3.9 6.6 1.0
CZ A:PHE86 3.9 8.9 1.0
C5 A:HTZ201 4.0 5.3 1.0
CE2 A:PHE86 4.0 9.1 1.0
C11 A:HTZ201 4.0 6.0 1.0
CD1 A:LEU57 4.1 8.4 1.0
CD1 A:LEU54 4.1 7.3 1.0
CZ A:PHE91 4.3 8.3 1.0
CE1 A:PHE91 4.5 8.2 1.0
C10 A:HTZ201 4.5 5.3 1.0
CG A:LEU57 4.6 6.4 1.0
CD1 A:ILE103 4.7 7.4 1.0
CD1 A:ILE99 5.0 8.8 1.0
C A:LEU57 5.0 5.5 1.0

Chlorine binding site 2 out of 12 in 6q9l

Go back to Chlorine Binding Sites List in 6q9l
Chlorine binding site 2 out of 12 in the HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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, Wildtype) Complexed with Compound 9 at 1.13A; 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:8.8
occ:1.00
 CL2 A:HTZ201 0.0 8.8 1.0
C39 A:HTZ201 1.7 7.0 1.0
C37 A:HTZ201 2.7 7.7 1.0
C40 A:HTZ201 2.7 7.3 1.0
CD1 A:LEU54 3.5 7.3 1.0
CG A:HIS96 3.6 10.0 1.0
CB A:HIS96 3.6 9.1 1.0
CA A:HIS96 3.7 8.3 1.0
O A:HIS96 3.9 7.7 1.0
CD1 A:TYR100 3.9 6.4 1.0
CG2 A:ILE99 3.9 8.6 1.0
CD2 A:HIS96 3.9 10.1 1.0
CE1 A:TYR100 3.9 7.7 1.0
CB A:ILE99 4.0 6.7 1.0
C36 A:HTZ201 4.0 7.2 1.0
C42 A:HTZ201 4.0 7.1 1.0
ND1 A:HIS96 4.0 13.0 1.0
CG A:LEU54 4.1 6.2 1.0
CD1 A:ILE99 4.2 8.8 1.0
C A:HIS96 4.3 8.4 1.0
C35 A:HTZ201 4.5 6.4 1.0
NE2 A:HIS96 4.5 11.6 1.0
CE1 A:HIS96 4.5 11.9 1.0
CG1 A:ILE99 4.7 7.6 1.0
O A:HOH359 4.8 17.0 1.0
N A:HIS96 4.9 8.4 1.0

Chlorine binding site 3 out of 12 in 6q9l

Go back to Chlorine Binding Sites List in 6q9l
Chlorine binding site 3 out of 12 in the HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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 HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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:Cl202

b:3.8
occ:1.00
 OH A:TYR100 3.3 9.5 1.0
O A:HOH344 3.5 11.1 1.0
O A:HOH359 3.6 17.0 1.0
CG A:GLN24 4.0 11.0 1.0
C45 A:HTZ201 4.1 9.5 1.0
C37 A:HTZ201 4.1 7.7 1.0
CB A:LEU54 4.1 6.5 1.0
CG A:LEU54 4.2 6.2 1.0
CD A:GLN24 4.2 15.4 1.0
CZ A:TYR100 4.2 8.0 1.0
CE1 A:TYR100 4.2 7.7 1.0
CG A:LYS51 4.3 10.9 1.0
O A:HOH306 4.3 22.0 1.0
CA A:LYS51 4.3 7.1 1.0
NE2 A:GLN24 4.4 17.4 1.0
C36 A:HTZ201 4.6 7.2 1.0
CB A:GLN24 4.6 9.4 1.0
NZ A:LYS51 4.7 22.8 1.0
OE1 A:GLN24 4.7 20.8 1.0
CB A:LYS51 4.7 8.3 1.0
O48 A:HTZ201 4.7 12.3 1.0
CD2 A:LEU54 4.7 7.4 1.0

Chlorine binding site 4 out of 12 in 6q9l

Go back to Chlorine Binding Sites List in 6q9l
Chlorine binding site 4 out of 12 in the HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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 HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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:Cl203

b:5.5
occ:1.00
 O A:HOH420 2.8 31.2 1.0
O A:HOH407 3.1 24.2 1.0
O A:HOH429 3.4 18.6 1.0
NE2 A:HIS96 3.6 11.6 1.0
C17 A:HTZ201 3.8 6.6 1.0
O A:VAL93 4.1 8.5 1.0
CA A:LYS94 4.3 9.6 1.0
CE1 A:HIS96 4.3 11.9 1.0
CG2 A:VAL93 4.4 8.3 1.0
CG A:LYS94 4.4 10.4 1.0
O A:HOH403 4.5 28.4 1.0
C42 A:HTZ201 4.5 7.1 1.0
N16 A:HTZ201 4.5 5.9 1.0
C32 A:HTZ201 4.5 7.2 1.0
C A:VAL93 4.6 7.2 1.0
CD2 A:HIS96 4.6 10.1 1.0
N19 A:HTZ201 4.6 7.0 1.0
N A:LYS94 4.7 7.9 1.0
CB A:LYS94 4.8 10.4 1.0
C35 A:HTZ201 4.8 6.4 1.0
O A:HOH331 4.9 16.9 1.0

Chlorine binding site 5 out of 12 in 6q9l

Go back to Chlorine Binding Sites List in 6q9l
Chlorine binding site 5 out of 12 in the HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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 HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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:Cl204

b:5.6
occ:1.00
 O A:HOH444 3.5 18.0 1.0
OG1 A:THR49 3.5 7.7 1.0
O A:HOH438 3.9 29.0 1.0
CG2 A:THR49 4.1 8.0 1.0
CD A:LYS51 4.2 12.7 1.0
CB A:LYS51 4.2 8.3 1.0
CB A:THR49 4.2 7.2 1.0
CG A:LYS51 4.7 10.9 1.0
CG A:GLU52 4.7 7.2 1.0

Chlorine binding site 6 out of 12 in 6q9l

Go back to Chlorine Binding Sites List in 6q9l
Chlorine binding site 6 out of 12 in the HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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 HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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:6.0
occ:1.00
 CL1 B:HTZ201 0.0 6.0 1.0
C2 B:HTZ201 1.8 5.1 1.0
C13 B:HTZ201 2.7 5.5 1.0
C3 B:HTZ201 2.7 5.4 1.0
CD1 B:ILE61 3.8 6.8 1.0
CG2 B:ILE99 3.8 7.5 1.0
CB B:LEU57 3.9 5.8 1.0
CZ B:PHE86 3.9 8.4 1.0
CE2 B:PHE86 4.0 8.0 1.0
C5 B:HTZ201 4.0 4.8 1.0
C11 B:HTZ201 4.0 5.3 1.0
CD1 B:LEU57 4.1 8.0 1.0
CZ B:PHE91 4.2 6.8 1.0
CD1 B:LEU54 4.3 7.3 1.0
CE1 B:PHE91 4.5 7.7 1.0
C10 B:HTZ201 4.5 5.0 1.0
CG B:LEU57 4.5 6.4 1.0
CD1 B:ILE103 4.6 7.0 1.0
C B:LEU57 5.0 5.4 1.0
CD2 B:LEU57 5.0 10.6 1.0

Chlorine binding site 7 out of 12 in 6q9l

Go back to Chlorine Binding Sites List in 6q9l
Chlorine binding site 7 out of 12 in the HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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 HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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:8.7
occ:1.00
 CL2 B:HTZ201 0.0 8.7 1.0
C39 B:HTZ201 1.7 6.4 1.0
C37 B:HTZ201 2.7 7.4 1.0
C40 B:HTZ201 2.7 7.2 1.0
CA B:HIS96 3.6 6.9 1.0
CD1 B:LEU54 3.6 7.3 1.0
CB B:HIS96 3.7 7.8 1.0
CG B:HIS96 3.7 8.5 1.0
O B:HIS96 3.7 6.4 1.0
CD1 B:TYR100 3.7 7.2 1.0
CE1 B:TYR100 3.8 7.1 1.0
CG2 B:ILE99 3.8 7.5 1.0
CB B:ILE99 3.9 6.2 1.0
C42 B:HTZ201 4.0 6.0 1.0
C36 B:HTZ201 4.0 7.3 1.0
CD2 B:HIS96 4.1 9.8 1.0
ND1 B:HIS96 4.1 11.8 1.0
C B:HIS96 4.1 6.7 1.0
CD1 B:ILE99 4.2 7.2 1.0
CG B:LEU54 4.2 6.3 1.0
C35 B:HTZ201 4.5 5.9 1.0
NE2 B:HIS96 4.6 10.8 1.0
CE1 B:HIS96 4.7 12.7 1.0
CG1 B:ILE99 4.7 6.6 1.0
O B:HOH375 4.8 16.9 1.0
N B:HIS96 4.8 7.0 1.0
N B:TYR100 4.8 5.7 1.0

Chlorine binding site 8 out of 12 in 6q9l

Go back to Chlorine Binding Sites List in 6q9l
Chlorine binding site 8 out of 12 in the HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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 HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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:Cl202

b:4.2
occ:1.00
 OH B:TYR100 3.3 8.9 1.0
O B:HOH335 3.5 13.1 1.0
O B:HOH375 3.6 16.9 1.0
C45 B:HTZ201 3.9 8.9 1.0
CG B:GLN24 4.0 11.4 1.0
CD B:GLN24 4.1 16.0 1.0
CG B:LEU54 4.1 6.3 1.0
CB B:LEU54 4.1 5.9 1.0
C37 B:HTZ201 4.2 7.4 1.0
CZ B:TYR100 4.2 7.5 1.0
OE1 B:GLN24 4.3 21.1 1.0
CE1 B:TYR100 4.3 7.1 1.0
CA B:LYS51 4.3 7.9 1.0
O B:HOH312 4.5 22.9 1.0
CG B:LYS51 4.5 12.3 1.0
NZ B:LYS51 4.5 24.0 1.0
NE2 B:GLN24 4.6 17.9 1.0
C36 B:HTZ201 4.6 7.3 1.0
CB B:GLN24 4.6 9.4 1.0
O48 B:HTZ201 4.6 13.4 1.0
CD2 B:LEU54 4.7 7.6 1.0
CB B:LYS51 4.8 10.9 1.0
N B:LYS51 5.0 6.8 1.0

Chlorine binding site 9 out of 12 in 6q9l

Go back to Chlorine Binding Sites List in 6q9l
Chlorine binding site 9 out of 12 in the HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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 HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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:Cl203

b:6.2
occ:1.00
 O A:HOH436 3.0 33.4 1.0
O B:HOH402 3.1 26.1 1.0
O B:HOH411 3.2 33.5 1.0
NE2 B:HIS96 3.6 10.8 1.0
O B:HOH418 3.6 16.8 1.0
C17 B:HTZ201 4.0 6.4 1.0
O B:VAL93 4.0 7.7 1.0
CA B:LYS94 4.2 7.7 1.0
CE1 B:HIS96 4.4 12.7 1.0
O B:HOH329 4.4 25.3 1.0
CG2 B:VAL93 4.4 7.0 1.0
CG B:LYS94 4.4 9.1 1.0
C B:VAL93 4.5 6.2 1.0
CD2 B:HIS96 4.6 9.8 1.0
N B:LYS94 4.6 6.8 1.0
C42 B:HTZ201 4.7 6.0 1.0
N19 B:HTZ201 4.7 6.0 1.0
N16 B:HTZ201 4.7 5.4 1.0
CB B:LYS94 4.8 8.8 1.0
C32 B:HTZ201 4.8 6.5 1.0
O B:HOH334 4.9 11.6 1.0

Chlorine binding site 10 out of 12 in 6q9l

Go back to Chlorine Binding Sites List in 6q9l
Chlorine binding site 10 out of 12 in the HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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 10 of HDM2 (17-111, Wildtype) Complexed with Compound 9 at 1.13A; 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:Cl204

b:5.5
occ:1.00
 NH2 B:ARG29 3.6 15.6 1.0
NE B:ARG29 3.6 16.3 1.0
CG2 B:VAL110 4.0 12.3 1.0
CZ B:ARG29 4.1 14.5 1.0
CB B:VAL110 4.2 11.7 1.0
CG1 B:VAL110 4.6 13.6 1.0
CD B:ARG29 4.7 13.1 1.0
CG2 B:THR47 4.8 10.5 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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