Structure of PDB 4xx5 Chain A Binding Site BS01

Receptor Information
>4xx5 Chain A (length=843) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTKMAKQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVV
LDTPPDPALDEVRKEEWCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQH
GQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCRLLY
YVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISIL
LDNHPIARAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHP
KAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFS
DENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGL
RNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQV
QVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVP
YDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGD
DLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDAT
TIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYC
VATFVLGIGDRHNDNIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSG
KKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIE
YIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVL
Ligand information
Ligand ID43R
InChIInChI=1S/C14H16N4O2S/c1-9(19)16-14-17-12-3-4-18(8-13(12)21-14)10-5-11(20-2)7-15-6-10/h5-7H,3-4,8H2,1-2H3,(H,16,17,19)
InChIKeyBJLFVHWVPYZOBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1nc3c(s1)CN(c2cc(OC)cnc2)CC3)C
OpenEye OEToolkits 1.9.2CC(=O)Nc1nc2c(s1)CN(CC2)c3cc(cnc3)OC
CACTVS 3.385COc1cncc(c1)N2CCc3nc(NC(C)=O)sc3C2
FormulaC14 H16 N4 O2 S
NameN-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
ChEMBLCHEMBL3586666
DrugBank
ZINCZINC000143483738
PDB chain4xx5 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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PDB4xx5 Structure of PI3K gamma in complex with an inhibitor
Resolution2.76 Å
Binding residue
(original residue number in PDB)		W812 I831 Y867 I879 I881 V882 A885 M953 I963 D964
Binding residue
(residue number reindexed from 1)		W576 I595 Y631 I643 I645 V646 A649 M717 I727 D728
Annotation score1
Binding affinityBindingDB: Ki=0.048000nM
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:4xx5, PDBe:4xx5, PDBj:4xx5
PDBsum4xx5
PubMed
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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