Structure of PDB 4j6i Chain A Binding Site BS01

Receptor Information
>4j6i Chain A (length=833) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRD
PKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPG
AILQSFFTEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLD
TPPDPALDEVRKEECDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQ
VLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVNL
LLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNH
PIAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKL
FSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRA
IAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIG
HFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEML
QKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLK
AGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDM
LILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQ
QSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVL
GIGDRHNDNIMITETGNLFHIDFGHIERVPFVLTPDFLFVMGTSGKKTSP
HFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDA
LTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWF
Ligand information
Ligand ID1JV
InChIInChI=1S/C22H21F3N6O2S/c1-21(2,32)10-30-9-14(8-27-30)13-3-4-15-16(7-13)33-6-5-17-18(15)29-20(34-17)19-26-12-28-31(19)11-22(23,24)25/h3-4,7-9,12,32H,5-6,10-11H2,1-2H3
InChIKeyVRJUJTMBOARYOG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)Cn5ncnc5c1nc4c(s1)CCOc3cc(c2cn(nc2)CC(O)(C)C)ccc34
OpenEye OEToolkits 1.7.6CC(C)(Cn1cc(cn1)c2ccc-3c(c2)OCCc4c3nc(s4)c5ncnn5CC(F)(F)F)O
CACTVS 3.370CC(C)(O)Cn1cc(cn1)c2ccc3c(OCCc4sc(nc34)c5ncnn5CC(F)(F)F)c2
FormulaC22 H21 F3 N6 O2 S
Name2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol
ChEMBLCHEMBL2381379
DrugBank
ZINCZINC000095920987
PDB chain4j6i Chain A Residue 1201 [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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PDB4j6i Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		W812 I831 K833 Y867 I879 E880 I881 V882 K883 D884 I963 D964
Binding residue
(residue number reindexed from 1)		W570 I589 K591 Y625 I637 E638 I639 V640 K641 D642 I721 D722
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.85,IC50=1.4nM
BindingDB: IC50=1.4nM
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:4j6i, PDBe:4j6i, PDBj:4j6i
PDBsum4j6i
PubMed23540645
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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