Structure of PDB 6xrm Chain A Binding Site BS01

Receptor Information
>6xrm Chain A (length=828) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTKMEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVL
DTPPDPALDEVRKEEWTVSLWDCDRKFRVKIRGIDIPVDLTVFVEANIQH
GQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVQLL
YYVNLLLIDHRFLLRRGEYVLHMWQISSFNADKLTSATNPDKENSMSISI
LLDNVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKA
YPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDE
NVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRN
KRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQV
IEMLQKVTLDIKSLDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKA
GALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDML
ILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQ
STGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDR
HNDNIMITETGNLFHIDFGERVPFVLTPDFLFVMGTSGKKTSPHFQKFQD
ICVKAYLALRHHTNLLIILFSMMLMTGMPTSKEDIEYIRDALTVGKNEED
AKKYFLDQIEVCRDKGWTVQFNWFLHLV
Ligand information
Ligand IDV81
InChIInChI=1S/C24H22F3N7O/c1-12(13-3-4-13)33-11-15-7-14(8-17(24(25,26)27)19(15)23(33)35)18-5-6-34-22(30-18)20(21(28)31-34)16-9-29-32(2)10-16/h5-10,12-13H,3-4,11H2,1-2H3,(H2,28,31)/t12-/m0/s1
InChIKeyCYAPSTHKVSVUQB-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5c(n4)c(c(n5)N)c6cnn(c6)C
CACTVS 3.385C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5nc(N)c(c6cnn(C)c6)c5n4
OpenEye OEToolkits 2.0.7C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5c(n4)c(c(n5)N)c6cnn(c6)C
CACTVS 3.385C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5nc(N)c(c6cnn(C)c6)c5n4
ACDLabs 12.01C(F)(F)(c1cc(cc3c1C(=O)N(C(C2CC2)C)C3)c4nc6n(cc4)nc(c6c5cn(C)nc5)N)F
FormulaC24 H22 F3 N7 O
Name5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
ChEMBLCHEMBL4782083
DrugBank
ZINC
PDB chain6xrm 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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PDB6xrm Discovery of Potent and Selective PI3K gamma Inhibitors.
Resolution2.88 Å
Binding residue
(original residue number in PDB)		M804 I831 K833 L838 D841 Y867 C869 I879 E880 V882 M953 I963 F965
Binding residue
(residue number reindexed from 1)		M561 I588 K590 L595 D598 Y624 C626 I636 E637 V639 M706 I716 F718
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.1.137: phosphatidylinositol 3-kinase.
2.7.1.153: phosphatidylinositol-4,5-bisphosphate 3-kinase.
2.7.1.154: phosphatidylinositol-4-phosphate 3-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
Biological Process
GO:0046854 phosphatidylinositol phosphate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6xrm, PDBe:6xrm, PDBj:6xrm
PDBsum6xrm
PubMed32865410
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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