Structure of PDB 5t8i Chain A Binding Site BS01

Receptor Information
>5t8i Chain A (length=808) 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
MLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVCPIA
WANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYL
PEVAPVYFPALEKILELLREILEYEHEKDLVWKMRHEVQEHFPEALARLL
LVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSL
RKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWH
LRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVK
VSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCT
FMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVL
WKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAF
NKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIM
IRESGQLFHIDFGHFLGNTYDFVHVIQQGKTNNSEKFERFRGYCERAYTI
LRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFR
VKFNEALR
Ligand information
Ligand ID77C
InChIInChI=1S/C22H17ClFN9O/c23-13-5-6-14(24)17-15(13)21(34)33(11-2-1-7-28-9-11)20(30-17)16(10-3-4-10)29-19-12(8-25)18(26)31-22(27)32-19/h1-2,5-7,9-10,16H,3-4H2,(H5,26,27,29,31,32)/t16-/m0/s1
InChIKeyXDSXYMOZKDUASY-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nc(N)c(C#N)c(N[C@@H](C2CC2)C3=Nc4c(F)ccc(Cl)c4C(=O)N3c5cccnc5)n1
ACDLabs 12.01C4(=O)c1c(c(ccc1Cl)F)N=C(C(C2CC2)Nc3c(C#N)c(nc(n3)N)N)N4c5cccnc5
OpenEye OEToolkits 2.0.6c1cc(cnc1)N2C(=O)c3c(ccc(c3N=C2[C@H](C4CC4)Nc5c(c(nc(n5)N)N)C#N)F)Cl
CACTVS 3.385Nc1nc(N)c(C#N)c(N[CH](C2CC2)C3=Nc4c(F)ccc(Cl)c4C(=O)N3c5cccnc5)n1
OpenEye OEToolkits 2.0.6c1cc(cnc1)N2C(=O)c3c(ccc(c3N=C2C(C4CC4)Nc5c(c(nc(n5)N)N)C#N)F)Cl
FormulaC22 H17 Cl F N9 O
Name2,4-diamino-6-{[(S)-[5-chloro-8-fluoro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl](cyclopropyl)methyl]amino}pyrimidine-5-carbonitrile
ChEMBLCHEMBL3928407
DrugBank
ZINCZINC000220883766
PDB chain5t8i Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5t8i The Discovery of GS-9901: A Potent, Selective and Metabolically Stable Inhibitor of PI3Kd
Resolution2.6 Å
Binding residue
(original residue number in PDB)		M752 P758 L759 W760 I777 V828 M900 I910
Binding residue
(residue number reindexed from 1)		M552 P558 L559 W560 I577 V628 M700 I710
Annotation score1
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:5t8i, PDBe:5t8i, PDBj:5t8i
PDBsum5t8i
PubMed
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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