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Chlorine in PDB 3t8m: Rational Design of PI3K-Alpha Inhibitors That Exhibit Selectivity Over the PI3K-Beta Isoform

Enzymatic activity of Rational Design of PI3K-Alpha Inhibitors That Exhibit Selectivity Over the PI3K-Beta Isoform

All present enzymatic activity of Rational Design of PI3K-Alpha Inhibitors That Exhibit Selectivity Over the PI3K-Beta Isoform:
2.7.1.153;

Protein crystallography data

The structure of Rational Design of PI3K-Alpha Inhibitors That Exhibit Selectivity Over the PI3K-Beta Isoform, PDB code: 3t8m was solved by J.M.Murray, C.Wiesmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.86 / 2.50
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 143.219, 67.651, 106.627, 90.00, 95.55, 90.00
R / Rfree (%) 20.4 / 25.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Rational Design of PI3K-Alpha Inhibitors That Exhibit Selectivity Over the PI3K-Beta Isoform (pdb code 3t8m). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Rational Design of PI3K-Alpha Inhibitors That Exhibit Selectivity Over the PI3K-Beta Isoform, PDB code: 3t8m:

Chlorine binding site 1 out of 1 in 3t8m

Go back to Chlorine Binding Sites List in 3t8m
Chlorine binding site 1 out of 1 in the Rational Design of PI3K-Alpha Inhibitors That Exhibit Selectivity Over the PI3K-Beta Isoform


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Rational Design of PI3K-Alpha Inhibitors That Exhibit Selectivity Over the PI3K-Beta Isoform within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:85.6
occ:1.00
 CL29 A:3T81 0.0 85.6 1.0
C28 A:3T81 1.7 80.1 1.0
C27 A:3T81 2.7 82.0 1.0
C23 A:3T81 2.7 93.3 1.0
N21 A:3T81 2.9 91.4 1.0
C19 A:3T81 3.4 81.6 1.0
C22 A:3T81 3.6 85.5 1.0
C17 A:3T81 3.8 85.9 1.0
S16 A:3T81 3.8 72.5 1.0
CG2 A:ILE831 3.8 59.8 1.0
C26 A:3T81 4.0 0.5 1.0
C24 A:3T81 4.0 97.7 1.0
CD1 A:ILE879 4.0 66.5 1.0
O20 A:3T81 4.1 77.8 1.0
CD A:LYS833 4.2 88.4 1.0
CE A:MET804 4.2 0.3 1.0
CG A:PRO810 4.4 76.4 1.0
C25 A:3T81 4.5 0.5 1.0
CD1 A:ILE831 4.5 58.0 1.0
CB A:PRO810 4.6 65.0 1.0
NZ A:LYS833 4.6 0.6 1.0
CB A:ILE831 4.9 59.2 1.0
C18 A:3T81 4.9 84.5 1.0
CE A:LYS833 5.0 0.1 1.0

Reference:

T.Heffron, B.Wei, A.G.Olivero, S.T.Staben, V.Tsui, S.Do, J.Dotson, A.Folkes, A.Goldsmith, R.Goldsmith, J.Gunzner, J.Lesnick, C.Lewis, S.Mathieu, J.Nonomiya, D.P.Sutherlin, N.C.Wan, S.Wang, C.Weismann, B.Zhu. Rational Design of PI3K-Alpha Inhibitors That Exhibit Selectivity Over the PI3K-Beta Isoform To Be Published.
Page generated: Fri Jul 11 10:38:07 2025

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