Structure of PDB 6gy0 Chain A Binding Site BS01

Receptor Information
>6gy0 Chain A (length=822) 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
LPEVAPVYFPALEKILELLREILERELYEHEKDLVWKMRHEVQEHFPEAL
ARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFA
IKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHF
LFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALN
DFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCV
EQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQL
MDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAA
TAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHS
DNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFER
FRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALG
KTEEEALKHFRVKFNEALRESW
Ligand information
Ligand IDFGE
InChIInChI=1S/C14H12N4O4S2/c1-6-12(23-14(17-6)18-7(2)19)8-3-9-5-16-13(20)11(9)10(4-8)24(15,21)22/h3-5H,1-2H3,(H2,15,21,22)(H,17,18,19)
InChIKeyLTKQWKJDTSYBED-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O)N)C(=O)N=C3
CACTVS 3.385CC(=O)Nc1sc(c(C)n1)c2cc3C=NC(=O)c3c(c2)[S](N)(=O)=O
FormulaC14 H12 N4 O4 S2
Name~{N}-[4-methyl-5-(1-oxidanylidene-7-sulfamoyl-isoindol-5-yl)-1,3-thiazol-2-yl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain6gy0 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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PDB6gy0 A class of highly selective inhibitors bind to an active state of PI3K gamma.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		M752 W760 K779 Y813 I825 V828 S831 M900 I910
Binding residue
(residue number reindexed from 1)		M556 W564 K583 Y617 I629 V632 S635 M704 I714
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.32,Kd=47.9nM
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:0005524 ATP binding
GO:0016301 kinase activity
GO:0016303 1-phosphatidylinositol-3-kinase activity
GO:0046934 1-phosphatidylinositol-4,5-bisphosphate 3-kinase activity
Biological Process
GO:0001782 B cell homeostasis
GO:0002250 adaptive immune response
GO:0006629 lipid metabolic process
GO:0006935 chemotaxis
GO:0006954 inflammatory response
GO:0007166 cell surface receptor signaling pathway
GO:0010628 positive regulation of gene expression
GO:0016310 phosphorylation
GO:0030154 cell differentiation
GO:0036092 phosphatidylinositol-3-phosphate biosynthetic process
GO:0042113 B cell activation
GO:0043491 phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0045087 innate immune response
GO:0045766 positive regulation of angiogenesis
GO:0046854 phosphatidylinositol phosphate biosynthetic process
GO:0048872 homeostasis of number of cells
GO:0050832 defense response to fungus
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6gy0, PDBe:6gy0, PDBj:6gy0
PDBsum6gy0
PubMed30718815
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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