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Structure paper

TitleIdentification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Journal, issue, pagesBioorg. Med. Chem., Vol. 25, Page 1481-1486, Year 2017
Publish dateAug 8, 2016 (structure data deposition date)
AuthorsMiller, M.S. / Maheshwari, S. / McRobb, F.M. / Kinzler, K.W. / Amzel, L.M. / Vogelstein, B. / Gabelli, S.B.
External linksBioorg. Med. Chem. / PubMed:28129991
MethodsX-ray diffraction
Resolution3.11 - 3.55 Å
Structure data

PDB-5sw8:
Crystal structure of PI3Kalpha in complex with fragments 7 and 11
Method: X-RAY DIFFRACTION / Resolution: 3.3 Å

PDB-5swg:
Crystal Structure of PI3Kalpha in complex with fragments 5 and 21
Method: X-RAY DIFFRACTION / Resolution: 3.11 Å

PDB-5swo:
Crystal Structure of PI3Kalpha in complex with fragments 4 and 19
Method: X-RAY DIFFRACTION / Resolution: 3.5 Å

PDB-5swp:
Crystal Structure of PI3Kalpha in complex with fragments 6 and 24
Method: X-RAY DIFFRACTION / Resolution: 3.41 Å

PDB-5swr:
Crystal Structure of PI3Kalpha in complex with fragments 20 and 26
Method: X-RAY DIFFRACTION / Resolution: 3.31 Å

PDB-5swt:
Crystal Structure of PI3Kalpha in complex with fragments 17 and 27
Method: X-RAY DIFFRACTION / Resolution: 3.49 Å

PDB-5sx8:
Crystal Structure of PI3Kalpha in complex with fragments 12 and 15
Method: X-RAY DIFFRACTION / Resolution: 3.47 Å

PDB-5sx9:
Crystal Structure of PI3Kalpha in complex with fragment 14
Method: X-RAY DIFFRACTION / Resolution: 3.52 Å

PDB-5sxa:
Crystal Structure of PI3Kalpha in complex with fragment 10
Method: X-RAY DIFFRACTION / Resolution: 3.35 Å

PDB-5sxb:
Crystal Structure of PI3Kalpha in complex with fragment 23
Method: X-RAY DIFFRACTION / Resolution: 3.3 Å

PDB-5sxc:
Crystal Structure of PI3Kalpha in complex with fragment 8
Method: X-RAY DIFFRACTION / Resolution: 3.55 Å

PDB-5sxd:
Crystal Structure of PI3Kalpha in complex with fragment 22
Method: X-RAY DIFFRACTION / Resolution: 3.5 Å

PDB-5sxe:
Crystal Structure of PI3Kalpha in complex with fragments 19 and 28
Method: X-RAY DIFFRACTION / Resolution: 3.51 Å

PDB-5sxf:
Crystal Structure of PI3Kalpha in complex with fragment 9
Method: X-RAY DIFFRACTION / Resolution: 3.46 Å

PDB-5sxi:
Crystal Structure of PI3Kalpha in complex with fragment 13
Method: X-RAY DIFFRACTION / Resolution: 3.4 Å

PDB-5sxj:
Crystal Structure of PI3Kalpha in complex with fragment 29
Method: X-RAY DIFFRACTION / Resolution: 3.42 Å

PDB-5sxk:
Crystal Structure of PI3Kalpha in complex with fragment 18
Method: X-RAY DIFFRACTION / Resolution: 3.55 Å

Chemicals

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

ChemComp-70S:
2H-indazol-5-amine

ChemComp-FB1:
2-CHLOROBENZENESULFONAMIDE

ChemComp-AX7:
1H-benzimidazol-2-amine

ChemComp-CAQ:
CATECHOL

ChemComp-CL:
Unknown entry

ChemComp-70T:
2-methyl-5-nitro-1H-indole

ChemComp-2ZV:
4-methyl-3-nitropyridin-2-amine

ChemComp-70W:
tert-butyl 4-aminopiperidine-1-carboxylate

ChemComp-70V:
2-methylcyclohexane-1,3-dione

ChemComp-718:
6-hydroxy-3,4-dihydronaphthalen-1(2H)-one

ChemComp-SAL:
2-HYDROXYBENZOIC ACID

ChemComp-71A:
pyridin-3-ol

ChemComp-71B:
3-fluoro-4-methoxyaniline

ChemComp-71M:
6-methylpyridin-2-amine

ChemComp-LUZ:
pteridine-2,4(1H,3H)-dione

ChemComp-71L:
4,6-dimethylpyridin-2-amine

ChemComp-71N:
2-(trifluoromethyl)-1H-benzimidazol-5-amine

ChemComp-SOA:
ISATOIC ANHYDRIDE

ChemComp-URF:
5-FLUOROURACIL / medication, chemotherapy*YM

ChemComp-71F:
2-methoxybenzoic acid

ChemComp-71G:
3-aminobenzonitrile

ChemComp-ES3:
4-bromo-1H-imidazole

ChemComp-HPP:
HYDROXYPHENYL PROPIONIC ACID

ChemComp-71J:
trans-cyclohexane-1,4-diol

ChemComp-BHO:
BENZHYDROXAMIC ACID

ChemComp-71K:
2-methylbenzene-1,3-diamine

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / lipid kinase / phosphoinositide / 3-kinase / signaling / TRANSFERASE-TRANSFERASE INHIBITOR complex / TRANSFERASE

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