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Bromine in PDB 8tsb: Human PI3K P85ALPHA/P110ALPHA Bound to Compound 2

Protein crystallography data

The structure of Human PI3K P85ALPHA/P110ALPHA Bound to Compound 2, PDB code: 8tsb was solved by M.Holliday, Y.Tang, A.Bulku, J.Wilbur, J.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.54 / 3.53
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 87.871, 119.947, 189.317, 90, 90, 90
R / Rfree (%) 21.6 / 25.6

Other elements in 8tsb:

The structure of Human PI3K P85ALPHA/P110ALPHA Bound to Compound 2 also contains other interesting chemical elements:

Fluorine (F) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Human PI3K P85ALPHA/P110ALPHA Bound to Compound 2 (pdb code 8tsb). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Human PI3K P85ALPHA/P110ALPHA Bound to Compound 2, PDB code: 8tsb:

Bromine binding site 1 out of 1 in 8tsb

Go back to Bromine Binding Sites List in 8tsb
Bromine binding site 1 out of 1 in the Human PI3K P85ALPHA/P110ALPHA Bound to Compound 2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human PI3K P85ALPHA/P110ALPHA Bound to Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1101

b:138.5
occ:1.00
BR27 A:UIW1101 0.0 138.5 1.0
C26 A:UIW1101 1.9 153.5 1.0
C25 A:UIW1101 2.9 130.8 1.0
C28 A:UIW1101 2.9 156.2 1.0
H251 A:UIW1101 3.0 157.6 1.0
H281 A:UIW1101 3.0 188.1 1.0
HD21 A:LEU812 3.0 197.4 1.0
HG3 A:GLN809 3.0 139.1 1.0
HA A:GLN809 3.2 146.8 1.0
HB3 A:GLN809 3.6 137.6 1.0
HB2 A:GLU1012 3.7 144.8 1.0
CG A:GLN809 3.7 115.3 1.0
HB3 A:LEU812 3.8 131.0 1.0
HG2 A:GLN809 3.9 139.1 1.0
HG2 A:GLU1012 3.9 169.0 1.0
CB A:GLN809 3.9 114.1 1.0
CA A:GLN809 3.9 121.8 1.0
CD2 A:LEU812 4.0 163.9 1.0
HG1 A:THR813 4.1 148.6 1.0
HD11 A:LEU1013 4.1 144.7 1.0
HD12 A:LEU1013 4.1 144.7 1.0
C23 A:UIW1101 4.2 148.8 1.0
C21 A:UIW1101 4.2 152.4 1.0
O A:GLN809 4.2 128.5 1.0
HB3 A:GLU1012 4.2 144.8 1.0
HG A:LEU938 4.3 193.2 1.0
CB A:GLU1012 4.3 120.1 1.0
SD A:MET1010 4.3 120.4 1.0
HD23 A:LEU812 4.3 197.4 1.0
OG1 A:THR813 4.4 123.2 1.0
HG A:LEU812 4.4 135.9 1.0
CG A:GLU1012 4.5 140.3 1.0
HD22 A:LEU812 4.5 197.4 1.0
C A:GLN809 4.5 116.8 1.0
H141 A:UIW1101 4.6 210.0 1.0
CD1 A:LEU1013 4.6 120.0 1.0
CG A:LEU812 4.6 112.7 1.0
CB A:LEU812 4.6 108.7 1.0
H162 A:UIW1101 4.7 208.3 1.0
C22 A:UIW1101 4.7 142.3 1.0
OE1 A:GLU1012 4.7 127.0 1.0
HD21 A:LEU938 4.8 214.5 1.0
HE1 A:PHE1002 4.8 137.1 1.0
CD A:GLU1012 4.8 135.7 1.0
HB2 A:GLN809 4.9 137.6 1.0
HG A:LEU1013 4.9 132.7 1.0
HB3 A:MET1010 5.0 202.8 1.0
HB2 A:LEU812 5.0 131.0 1.0
HE1 A:MET1010 5.0 177.8 1.0

Reference:

A.Varkaris, E.Pazolli, H.Gunaydin, Q.Wang, L.Pierce, A.A.Boezio, L.Dipietro, A.Frost, F.Giordanetto, E.P.Hamilton, K.Harris, M.Holliday, T.L.Hunter, A.Iskandar, Y.Ji, A.Larivee, J.R.Larochelle, A.Lescarbeau, F.Llambi, B.Lormil, M.M.Mader, B.G.Mar, I.Martin, T.H.Mclean, K.Michelsen, Y.Pechersky, E.Puente-Poushnejad, R.Samadani, A.M.Schram, K.Shortsleeves, S.Swaminathan, S.Tajmir, G.Tan, Y.Tang, R.Valverde, B.Wehrenberg, J.Wilbur, B.R.Williams, H.Zeng, W.P.Walters, B.B.Wolf, D.E.Shaw, D.A.Bergstrom, J.Watters, J.S.Fraser, P.D.Fortin, D.R.Kipp. Discovery and Clinical Proof-of-Concept of Rly-2608, A First-in-Class Mutant-Selective Allosteric PI3KA Inhibitor That Decouples Anti-Tumor Activity From Hyperinsulinemia. Cancer Discov 2023.
ISSN: ESSN 2159-8290
PubMed: 37916956
DOI: 10.1158/2159-8290.CD-23-0944
Page generated: Thu Dec 28 01:04:59 2023

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