Chlorine in PDB 7nus: X-Ray Structure of HDM2/CMR19 at 1.45A: Discovery, X-Ray Structure and Cpp-Conjugation Enabled Uptake of P53/MDM2 Macrocyclic Peptide Inhibitors

Enzymatic activity of X-Ray Structure of HDM2/CMR19 at 1.45A: Discovery, X-Ray Structure and Cpp-Conjugation Enabled Uptake of P53/MDM2 Macrocyclic Peptide Inhibitors

All present enzymatic activity of X-Ray Structure of HDM2/CMR19 at 1.45A: Discovery, X-Ray Structure and Cpp-Conjugation Enabled Uptake of P53/MDM2 Macrocyclic Peptide Inhibitors:
2.3.2.27;

Protein crystallography data

The structure of X-Ray Structure of HDM2/CMR19 at 1.45A: Discovery, X-Ray Structure and Cpp-Conjugation Enabled Uptake of P53/MDM2 Macrocyclic Peptide Inhibitors, PDB code: 7nus was solved by J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.51 / 1.45
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 140.78, 40.306, 70.198, 90, 112.2, 90
R / Rfree (%) 17.7 / 19.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Structure of HDM2/CMR19 at 1.45A: Discovery, X-Ray Structure and Cpp-Conjugation Enabled Uptake of P53/MDM2 Macrocyclic Peptide Inhibitors (pdb code 7nus). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Structure of HDM2/CMR19 at 1.45A: Discovery, X-Ray Structure and Cpp-Conjugation Enabled Uptake of P53/MDM2 Macrocyclic Peptide Inhibitors, PDB code: 7nus:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7nus

Go back to Chlorine Binding Sites List in 7nus
Chlorine binding site 1 out of 2 in the X-Ray Structure of HDM2/CMR19 at 1.45A: Discovery, X-Ray Structure and Cpp-Conjugation Enabled Uptake of P53/MDM2 Macrocyclic Peptide Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of HDM2/CMR19 at 1.45A: Discovery, X-Ray Structure and Cpp-Conjugation Enabled Uptake of P53/MDM2 Macrocyclic Peptide Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl101

b:20.7
occ:1.00
 O E:HOH201 2.8 43.2 1.0
O E:HOH228 2.9 19.3 1.0
N E:ASP3 2.9 9.3 1.0
O E:BIF10 2.9 7.3 1.0
N E:SER2 2.9 10.8 1.0
N E:PHE1 3.2 9.1 1.0
CB E:ASP3 3.5 8.5 1.0
C E:BIF10 3.6 5.0 1.0
OG E:SER2 3.6 15.8 1.0
O E:ASN9 3.6 6.7 1.0
CA E:BIF10 3.6 4.8 1.0
CE E:CCS14 3.6 9.3 1.0
SG E:CCS14 3.6 9.9 1.0
C E:SER2 3.7 12.4 1.0
CA E:SER2 3.7 12.6 1.0
CA E:ASP3 3.8 8.3 1.0
CD E:CCS14 3.8 9.4 1.0
C E:PHE1 3.9 10.3 1.0
CA E:PHE1 3.9 10.5 1.0
O E:ASP3 4.1 9.6 1.0
CB E:SER2 4.2 14.2 1.0
O E:HOH207 4.3 14.5 1.0
C E:ASP3 4.4 8.6 1.0
C E:ASN9 4.5 4.5 1.0
OZ1 E:CCS14 4.5 10.7 1.0
N E:BIF10 4.5 4.7 1.0
O E:HOH210 4.7 22.2 1.0
CB E:BIF10 4.7 6.2 1.0
N E:BIF11 4.7 4.9 1.0
CG E:ASP3 4.9 7.8 1.0
O E:HOH213 4.9 31.7 1.0
O E:SER2 4.9 14.3 1.0
O E:ARG12 4.9 9.0 1.0
CD2 E:BIF10 4.9 7.2 1.0
CG E:BIF10 4.9 5.3 1.0

Chlorine binding site 2 out of 2 in 7nus

Go back to Chlorine Binding Sites List in 7nus
Chlorine binding site 2 out of 2 in the X-Ray Structure of HDM2/CMR19 at 1.45A: Discovery, X-Ray Structure and Cpp-Conjugation Enabled Uptake of P53/MDM2 Macrocyclic Peptide Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of HDM2/CMR19 at 1.45A: Discovery, X-Ray Structure and Cpp-Conjugation Enabled Uptake of P53/MDM2 Macrocyclic Peptide Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl101

b:24.4
occ:1.00
 O F:HOH223 2.8 26.8 1.0
N F:ASP3 2.9 12.0 1.0
N F:SER2 3.0 12.3 1.0
O F:ASN9 3.2 10.2 1.0
OG F:SER2 3.3 19.3 1.0
O F:BIF10 3.3 9.6 1.0
N F:PHE1 3.3 11.5 1.0
O F:HOH209 3.5 24.3 1.0
SG F:CCS14 3.6 12.1 1.0
CE F:CCS14 3.6 11.7 1.0
CA F:SER2 3.7 14.3 1.0
CB F:ASP3 3.7 11.4 1.0
CD F:CCS14 3.7 11.4 1.0
C F:SER2 3.7 13.8 1.0
C F:BIF10 3.8 9.2 1.0
CA F:BIF10 3.8 8.2 1.0
CA F:ASP3 3.9 10.0 1.0
C F:PHE1 4.0 12.3 1.0
CB F:SER2 4.0 16.6 1.0
CA F:PHE1 4.1 11.1 1.0
C F:ASN9 4.1 8.9 1.0
O F:ASP3 4.2 9.4 1.0
OZ1 F:CCS14 4.4 12.5 1.0
N F:BIF10 4.5 8.1 1.0
C F:ASP3 4.6 10.0 1.0
O F:HOH219 4.6 22.9 1.0
O F:HOH216 4.6 31.1 1.0
N F:BIF11 4.8 8.7 1.0
O F:HOH207 4.8 31.9 1.0
O F:ARG12 4.9 12.6 1.0
O F:SER2 4.9 16.3 1.0

Reference:

A.F.L.Schneider, J.Kallen, J.Ottl, P.C.Reid, S.Ripoche, S.Ruetz, T.M.Stachyra, S.Hintermann, C.E.Dumelin, C.P.R.Hackenberger, A.L.Marzinzik. Discovery, X-Ray Structure and Cpp-Conjugation Enabled Uptake of P53/MDM2 Macrocyclic Peptide Inhibitors Rsc Chem Biol 2021.
ISSN: ESSN 2633-0679
DOI: 10.1039/D1CB00056J
Page generated: Fri Sep 24 12:58:25 2021

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