Chlorine in PDB 7o5o: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-165

Protein crystallography data

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-165, PDB code: 7o5o was solved by M.Wolter, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.64 / 1.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 82.747, 112.375, 62.649, 90, 90, 90
R / Rfree (%) 17.7 / 21.4

Other elements in 7o5o:

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-165 also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-165 (pdb code 7o5o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-165, PDB code: 7o5o:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7o5o

Go back to Chlorine Binding Sites List in 7o5o
Chlorine binding site 1 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-165


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-165 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:21.6
occ:1.00
O A:HOH686 2.8 22.8 1.0
O A:HOH660 2.9 27.6 1.0
CD A:LYS87 3.9 27.3 1.0
CA A:TYR84 3.9 10.6 1.0
O A:GLU83 4.0 8.9 1.0
N A:TYR84 4.1 6.7 1.0
C A:GLU83 4.1 10.4 1.0
CD1 A:TYR84 4.1 6.2 1.0
CB A:LYS87 4.1 15.7 1.0
CB A:TYR84 4.3 8.2 1.0
CB A:GLU83 4.4 8.3 1.0
O A:HOH463 4.5 18.2 1.0
CG A:LYS87 4.6 20.2 1.0
CG A:TYR84 4.7 6.8 1.0
CE A:LYS87 4.9 31.5 1.0
CA A:GLU83 5.0 7.0 1.0

Chlorine binding site 2 out of 2 in 7o5o

Go back to Chlorine Binding Sites List in 7o5o
Chlorine binding site 2 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-165


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-165 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:11.8
occ:1.00
O A:HOH522 2.4 18.9 1.0
O A:HOH625 2.4 19.7 1.0
O A:GLU110 2.4 13.7 1.0
OE2 A:GLU35 2.6 16.3 1.0
OE1 A:GLU35 2.8 18.8 1.0
CD A:GLU35 3.0 20.0 1.0
C A:GLU110 3.6 15.3 1.0
N A:GLY112 4.1 10.4 1.0
O A:HOH633 4.3 31.6 1.0
CG A:GLU35 4.4 14.8 1.0
CA A:GLU110 4.5 9.1 1.0
O A:HOH523 4.5 20.0 1.0
CB A:GLU110 4.6 10.6 1.0
N A:ALA111 4.6 8.5 1.0
CA A:ALA111 4.6 10.3 1.0
OE1 A:GLU110 4.7 21.0 1.0
O A:HOH416 4.7 22.1 1.0
C A:ALA111 4.8 11.9 1.0
CA A:GLY112 4.8 13.8 1.0
O A:HOH513 4.9 18.1 1.0

Reference:

M.Wolter, D.Valenti, P.J.Cossar, S.Hristeva, L.M.Levy, T.Genski, T.Hoffmann, L.Brunsveld, D.Tzalis, C.Ottmann. An Exploration of Chemical Properties Required For Cooperative Stabilization of the 14-3-3 Interaction with Nf-Kappa B-Utilizing A Reversible Covalent Tethering Approach. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34076416
DOI: 10.1021/ACS.JMEDCHEM.1C00401
Page generated: Sat Jul 10 13:07:01 2021

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