Structure of PDB 6ftn Chain A Binding Site BS01

Receptor Information
>6ftn Chain A (length=827) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLG
WVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACAL
RKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLT
MVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNE
MLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPI
AWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIY
LPEVAPVYFPALEKILELGRHLQLREILERELYEHEKDLVWKMRHEVQEH
FPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCY
VGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANR
KIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSK
LKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLL
EEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTL
QMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNK
SNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGI
GDRHSDNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNS
EKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKD
SLALGKTEEEALKHFRVKFNEALRESW
Ligand information
Ligand IDE78
InChIInChI=1S/C20H23N3O2S/c1-10-7-15(18-11(2)21-20(26-18)22-13(4)24)8-16-9-23(19(25)17(10)16)12(3)14-5-6-14/h7-8,12,14H,5-6,9H2,1-4H3,(H,21,22,24)/t12-/m0/s1
InChIKeyCNCRCDLWUGCPSJ-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4sc(NC(C)=O)nc4C
CACTVS 3.385C[C@@H](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4sc(NC(C)=O)nc4C
OpenEye OEToolkits 2.0.6Cc1cc(cc2c1C(=O)N(C2)[C@@H](C)C3CC3)c4c(nc(s4)NC(=O)C)C
OpenEye OEToolkits 2.0.6Cc1cc(cc2c1C(=O)N(C2)C(C)C3CC3)c4c(nc(s4)NC(=O)C)C
FormulaC20 H23 N3 O2 S
Name~{N}-[5-[2-[(1~{S})-1-cyclopropylethyl]-7-methyl-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
ChEMBLCHEMBL4126445
DrugBank
ZINC
PDB chain6ftn Chain A Residue 1101 [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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PDB6ftn Discovery of Highly Isoform Selective Orally Bioavailable Phosphoinositide 3-Kinase (PI3K)-gamma Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W760 I777 K779 D787 Y813 C815 I825 V828 S831 M900 I910
Binding residue
(residue number reindexed from 1)		W569 I586 K588 D596 Y622 C624 I634 V637 S640 M709 I719
Annotation score1
Binding affinityMOAD: ic50=200nM
PDBbind-CN: -logKd/Ki=6.70,IC50=199.5nM
Enzymatic activity
Enzyme Commision number 2.7.1.137: phosphatidylinositol 3-kinase.
2.7.1.153: phosphatidylinositol-4,5-bisphosphate 3-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
GO:0016303 1-phosphatidylinositol-3-kinase activity
Biological Process
GO:0043491 phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0046854 phosphatidylinositol phosphate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ftn, PDBe:6ftn, PDBj:6ftn
PDBsum6ftn
PubMed29852070
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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