Chlorine in PDB 5sw8: Crystal Structure of PI3KALPHA in Complex with Fragments 7 and 11

Enzymatic activity of Crystal Structure of PI3KALPHA in Complex with Fragments 7 and 11

All present enzymatic activity of Crystal Structure of PI3KALPHA in Complex with Fragments 7 and 11:
2.7.1.153; 2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of PI3KALPHA in Complex with Fragments 7 and 11, PDB code: 5sw8 was solved by S.B.Gabelli, B.Vogelstein, M.S.Miller, L.M.Amzel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 93.24 / 3.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 115.648, 117.819, 152.512, 90.00, 90.00, 90.00
R / Rfree (%) 22.6 / 29.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of PI3KALPHA in Complex with Fragments 7 and 11 (pdb code 5sw8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of PI3KALPHA in Complex with Fragments 7 and 11, PDB code: 5sw8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5sw8

Go back to Chlorine Binding Sites List in 5sw8
Chlorine binding site 1 out of 2 in the Crystal Structure of PI3KALPHA in Complex with Fragments 7 and 11


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of PI3KALPHA in Complex with Fragments 7 and 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1103

b:0.2
occ:1.00
CL1 A:FB11103 0.0 0.2 1.0
C6 A:FB11103 1.8 0.1 1.0
C5 A:FB11103 2.7 0.9 1.0
C1 A:FB11103 2.8 0.5 1.0
O2 A:FB11103 3.1 0.3 1.0
S A:FB11103 3.3 0.1 1.0
N A:FB11103 3.5 0.9 1.0
C4 A:FB11103 4.0 0.5 1.0
C2 A:FB11103 4.1 0.2 1.0
C3 A:FB11103 4.6 0.2 1.0
NH1 A:ARG704 4.7 93.2 1.0
O1 A:FB11103 4.7 0.9 1.0
CD A:ARG704 5.0 97.9 1.0

Chlorine binding site 2 out of 2 in 5sw8

Go back to Chlorine Binding Sites List in 5sw8
Chlorine binding site 2 out of 2 in the Crystal Structure of PI3KALPHA in Complex with Fragments 7 and 11


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of PI3KALPHA in Complex with Fragments 7 and 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1104

b:0.3
occ:1.00
CL1 A:FB11104 0.0 0.3 1.0
C6 A:FB11104 1.8 0.1 1.0
C5 A:FB11104 2.8 0.8 1.0
C1 A:FB11104 2.8 0.0 1.0
O2 A:FB11104 3.1 0.8 1.0
S A:FB11104 3.2 0.3 1.0
O1 A:FB11104 3.3 0.7 1.0
C4 A:FB11104 4.1 0.6 1.0
C2 A:FB11104 4.1 0.1 1.0
C3 A:FB11104 4.6 0.8 1.0
N A:FB11104 4.8 0.3 1.0

Reference:

M.S.Miller, S.Maheshwari, F.M.Mcrobb, K.W.Kinzler, L.M.Amzel, B.Vogelstein, S.B.Gabelli. Identification of Allosteric Binding Sites For PI3K Alpha Oncogenic Mutant Specific Inhibitor Design. Bioorg. Med. Chem. V. 25 1481 2017.
ISSN: ESSN 1464-3391
PubMed: 28129991
DOI: 10.1016/J.BMC.2017.01.012
Page generated: Sat Dec 12 12:26:37 2020

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