Structure of PDB 5t7f Chain B Binding Site BS01

Receptor Information
>5t7f Chain B (length=816) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLG
WVEWLQYSFPLQLEPRALLVNVKFEGSEESFTFQVSTKDMPLALMACALR
KKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTM
VHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNMKLVVQAGLFHGNEML
CKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAW
ANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLP
EVAPVYFPALEKILELGEQLQLREILEYEHEKDLVWKMRHEVQEHFPEAL
ARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFA
IKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHF
LFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALN
DFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCV
EQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQL
MDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAA
TAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHS
DNIMIRESGQLFHIDFGHFLGNRVPFILTYDFVHVIQQGKTNNSEKFERF
RGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGK
TEEEALKHFRVKFNEA
Ligand information
Ligand ID76C
InChIInChI=1S/C21H17ClFN9O/c1-9-13(23)7-27-8-15(9)32-19(29-14-5-3-4-12(22)16(14)20(32)33)10(2)28-18-11(6-24)17(25)30-21(26)31-18/h3-5,7-8,10H,1-2H3,(H5,25,26,28,30,31)/t10-/m0/s1
InChIKeyUISOZEPWNXYPCK-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4cncc(F)c4C
OpenEye OEToolkits 2.0.6Cc1c(cncc1F)N2C(=O)c3c(cccc3Cl)N=C2C(C)Nc4c(c(nc(n4)N)N)C#N
OpenEye OEToolkits 2.0.6Cc1c(cncc1F)N2C(=O)c3c(cccc3Cl)N=C2[C@H](C)Nc4c(c(nc(n4)N)N)C#N
CACTVS 3.385C[CH](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4cncc(F)c4C
FormulaC21 H17 Cl F N9 O
Name2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
ChEMBLCHEMBL3909674
DrugBank
ZINCZINC000220855860
PDB chain5t7f Chain B Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5t7f The Discovery of GS-9901: A Potent, Selective and Metabolically Stable Inhibitor of PI3Kd
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F751 M752 P758 W760 I777 Y813 I825 E826 V828 T833 M900 I910
Binding residue
(residue number reindexed from 1)		F555 M556 P562 W564 I581 Y617 I629 E630 V632 T637 M704 I714
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:5t7f, PDBe:5t7f, PDBj:5t7f
PDBsum5t7f
PubMed
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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