Structure of PDB 5m8d Chain B Binding Site BS01

Receptor Information
>5m8d Chain B (length=423) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYY
NEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNW
AKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLL
ISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYC
IDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLR
KLAVNMVPFPRLHFFMPGFAPLTSQYRALTVPELTQQMFDSKNMMAACDP
RHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCD
IPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDE
MEFTEAESNMNDLVSEYQQYQDA
Ligand information
Ligand IDUGI
InChIInChI=1S/C18H21F3N6O/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-5-7-28-8-6-26)25-17(24-14)27-3-1-2-4-27/h9-11H,1-8H2,(H2,22,23)
InChIKeyFOSBFIXEYMDXIL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cc(c(cn1)c2cc(nc(n2)N3CCCC3)N4CCOCC4)C(F)(F)F
OpenEye OEToolkits 2.0.6c1c(c(cnc1N)c2cc(nc(n2)N3CCCC3)N4CCOCC4)C(F)(F)F
FormulaC18 H21 F3 N6 O
Name5-(6-morpholin-4-yl-2-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain5m8d Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5m8d Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		C241 L248 L255 N258 M259 T314 V315 A316 N350 K352 I378
Binding residue
(residue number reindexed from 1)		C238 L245 L252 N255 M256 T307 V308 A309 N343 K345 I363
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005200 structural constituent of cytoskeleton
GO:0005525 GTP binding
GO:0046872 metal ion binding
GO:0046982 protein heterodimerization activity
Biological Process
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0007017 microtubule-based process
GO:0007399 nervous system development
GO:1902669 positive regulation of axon guidance
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005874 microtubule
GO:0015630 microtubule cytoskeleton

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5m8d, PDBe:5m8d, PDBj:5m8d
PDBsum5m8d
PubMed28276440
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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