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Chlorine in PDB 8a62: Small Molecule Stabilizer (Compound 2) For FOXO1 and 14-3-3

Protein crystallography data

The structure of Small Molecule Stabilizer (Compound 2) For FOXO1 and 14-3-3, PDB code: 8a62 was solved by D.N.Kenanova, E.J.Visser, J.Virta, E.Sijbesma, F.Centorrino, M.Zhong, H.Vickery, J.Neitz, L.Brunsveld, C.Ottmann, M.R.Arkin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.41 / 1.60
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 81.597, 111.503, 62.707, 90, 90, 90
R / Rfree (%) 15.7 / 18.2

Other elements in 8a62:

The structure of Small Molecule Stabilizer (Compound 2) For FOXO1 and 14-3-3 also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Small Molecule Stabilizer (Compound 2) For FOXO1 and 14-3-3 (pdb code 8a62). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Small Molecule Stabilizer (Compound 2) For FOXO1 and 14-3-3, PDB code: 8a62:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 8a62

Go back to Chlorine Binding Sites List in 8a62
Chlorine binding site 1 out of 2 in the Small Molecule Stabilizer (Compound 2) For FOXO1 and 14-3-3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Small Molecule Stabilizer (Compound 2) For FOXO1 and 14-3-3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:16.6
occ:1.00
CL15 A:L7L303 0.0 16.6 1.0
C14 A:L7L303 1.8 13.2 1.0
H171 A:L7L303 2.5 15.6 1.0
C13 A:L7L303 2.7 15.0 1.0
C16 A:L7L303 2.7 12.2 1.0
H131 A:L7L303 2.8 17.9 1.0
HE3 A:LYS122 2.9 10.4 1.0
HZ3 A:LYS122 2.9 13.4 1.0
O17 A:L7L303 3.0 13.0 1.0
HD3 A:LYS122 3.1 9.4 1.0
HD1 B:TRP25 3.2 19.9 1.0
HD12 A:ILE168 3.2 23.9 1.0
O A:HOH437 3.4 14.5 1.0
HD3 B:PRO26 3.4 16.5 1.0
CE A:LYS122 3.4 8.7 1.0
HA A:ILE168 3.5 12.6 1.0
NZ A:LYS122 3.5 11.2 1.0
CD A:LYS122 3.6 7.8 1.0
HG21 A:ILE168 3.6 14.4 1.0
O A:HOH508 3.7 14.2 1.0
HD2 A:LYS122 3.7 9.4 1.0
HA3 A:GLY171 3.8 8.5 1.0
HD13 A:ILE168 3.8 23.9 1.0
HZ2 A:LYS122 3.9 13.4 1.0
CD1 A:ILE168 4.0 19.9 1.0
C12 A:L7L303 4.0 13.8 1.0
C18 A:L7L303 4.0 15.0 1.0
CD1 B:TRP25 4.0 16.6 1.0
HE2 A:PHE119 4.2 14.4 1.0
HZ1 A:LYS122 4.3 13.4 1.0
HE2 A:LYS122 4.3 10.4 1.0
CD B:PRO26 4.4 13.8 1.0
CA A:ILE168 4.4 10.5 1.0
HE1 B:TRP25 4.5 18.9 1.0
C20 A:L7L303 4.5 10.9 1.0
HD11 A:ILE168 4.5 23.9 1.0
O B:TRP25 4.5 13.1 1.0
CG2 A:ILE168 4.5 12.0 1.0
CE2 A:PHE119 4.5 12.1 1.0
NE1 B:TRP25 4.7 15.8 1.0
CA A:GLY171 4.7 7.1 1.0
O A:ILE168 4.7 8.6 1.0
HD2 B:PRO26 4.7 16.5 1.0
O A:PRO167 4.8 9.6 1.0
HG A:SER45 4.8 13.2 1.0
HD2 A:PHE119 4.8 12.4 1.0
CB A:ILE168 4.9 10.5 1.0
N B:PRO26 4.9 10.0 1.0
C B:TRP25 4.9 13.0 1.0
CD2 A:PHE119 4.9 10.4 1.0
H A:LEU172 4.9 8.1 1.0
H A:GLY171 4.9 7.8 1.0
HB3 B:TRP25 5.0 19.6 1.0
CG1 A:ILE168 5.0 16.4 1.0

Chlorine binding site 2 out of 2 in 8a62

Go back to Chlorine Binding Sites List in 8a62
Chlorine binding site 2 out of 2 in the Small Molecule Stabilizer (Compound 2) For FOXO1 and 14-3-3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Small Molecule Stabilizer (Compound 2) For FOXO1 and 14-3-3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:15.0
occ:1.00
CL19 A:L7L303 0.0 15.0 1.0
C18 A:L7L303 1.8 15.0 1.0
C16 A:L7L303 2.7 12.2 1.0
C20 A:L7L303 2.7 10.9 1.0
H201 A:L7L303 2.9 13.0 1.0
O17 A:L7L303 2.9 13.0 1.0
HG23 A:VAL46 2.9 16.3 1.0
HA A:ASN42 3.0 10.6 1.0
HB3 A:SER45 3.0 11.7 1.0
HG A:SER45 3.1 13.2 1.0
HG3 B:PRO26 3.2 19.6 1.0
HB3 A:ASN42 3.4 13.0 1.0
OG A:SER45 3.5 11.0 1.0
HZ A:PHE119 3.6 13.7 1.0
O A:ASN42 3.7 8.7 1.0
CB A:SER45 3.7 9.8 1.0
CA A:ASN42 3.7 8.9 1.0
OD1 A:ASN42 3.7 16.4 1.0
CG2 A:VAL46 3.8 13.6 1.0
HB3 B:PRO26 3.8 22.9 1.0
H171 A:L7L303 3.9 15.6 1.0
HG22 A:VAL46 3.9 16.3 1.0
CB A:ASN42 3.9 10.8 1.0
C14 A:L7L303 4.0 13.2 1.0
C12 A:L7L303 4.0 13.8 1.0
H A:VAL46 4.0 8.3 1.0
CG A:ASN42 4.1 14.1 1.0
CG B:PRO26 4.1 16.3 1.0
HG21 A:VAL46 4.1 16.3 1.0
C A:ASN42 4.2 8.2 1.0
HE2 A:PHE119 4.2 14.4 1.0
HB2 A:SER45 4.2 11.7 1.0
CB B:PRO26 4.4 19.1 1.0
N A:VAL46 4.4 7.0 1.0
CZ A:PHE119 4.4 11.4 1.0
C13 A:L7L303 4.5 15.0 1.0
HD3 B:PRO26 4.5 16.5 1.0
HB2 B:PRO26 4.6 22.9 1.0
CE2 A:PHE119 4.7 12.1 1.0
HG2 B:PRO26 4.7 19.6 1.0
O A:HOH724 4.8 39.6 1.0
CA A:SER45 4.8 7.6 1.0
C A:SER45 4.8 6.7 1.0
HB2 A:ASN42 4.8 13.0 1.0
H221 A:L7L303 4.8 38.9 1.0
HA A:VAL46 4.8 10.0 1.0
CB A:VAL46 4.9 11.6 1.0
CD B:PRO26 4.9 13.8 1.0
N A:ASN42 5.0 7.7 1.0
CA A:VAL46 5.0 8.3 1.0
H A:SER45 5.0 8.9 1.0

Reference:

D.N.Kenanova, E.J.Visser, J.M.Virta, E.Sijbesma, F.Centorrino, H.R.Vickery, M.Zhong, R.J.Neitz, L.Brunsveld, C.Ottmann, M.R.Arkin. A Systematic Approach to the Discovery of Protein–Protein Interaction Stabilizers Acs Cent.Sci. 2023.
ISSN: ESSN 2374-7951
DOI: 10.1021/ACSCENTSCI.2C01449
Page generated: Sun Jul 13 08:59:10 2025

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