Structure of PDB 4hle Chain A Binding Site BS01

Receptor Information
>4hle 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]
SQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLY
AMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQ
SFFTDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPA
LDEVRKSLWDCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQ
RRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCQLLYYVNLLLI
DHRFLLRRGEYVLHMWQISFNADKLTSATNPDKENSMSISILLDALPKEM
PNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVK
WGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQK
LESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFW
FLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTL
DIKSLYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKC
KVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIM
ESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGA
FKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDN
IMITETGNLFHIDFGHIRVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICV
KAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDA
KKYFLDQIEVCRDKGWTVQFNWFLHLVL
Ligand information
Ligand ID17V
InChIInChI=1S/C18H18N4O2S/c1-10(2)22-18(20-9-21-22)15-8-11-5-6-24-14-7-12(17(19)23)3-4-13(14)16(11)25-15/h3-4,7-10H,5-6H2,1-2H3,(H2,19,23)
InChIKeyDJWGTNCIAUYYCQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)n1ncnc1c2sc3c(CCOc4cc(ccc34)C(N)=O)c2
OpenEye OEToolkits 1.7.6CC(C)n1c(ncn1)c2cc3c(s2)-c4ccc(cc4OCC3)C(=O)N
ACDLabs 12.01O=C(N)c3cc4OCCc2c(sc(c1ncnn1C(C)C)c2)c4cc3
FormulaC18 H18 N4 O2 S
Name2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
ChEMBLCHEMBL2322764
DrugBank
ZINCZINC000095581640
PDB chain4hle 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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PDB4hle Cis-Amide isosteric replacement in thienobenzoxepin inhibitors of PI3-kinase.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		W812 I831 K833 E880 I881 V882 A885 M953 I963 D964
Binding residue
(residue number reindexed from 1)		W561 I580 K582 E629 I630 V631 A634 M702 I712 D713
Annotation score1
Binding affinityBindingDB: IC50=2.2nM
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:4hle, PDBe:4hle, PDBj:4hle
PDBsum4hle
PubMed23265894
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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