Structure of PDB 4anu Chain A Binding Site BS01

Receptor Information
>4anu 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]
SSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRD
PKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPG
AILQSFFTKMEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVV
LDTPPDPALDEVRKECDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQ
QVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCQLLYYV
NLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLD
NRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKL
FSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRA
IAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIG
HFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEML
QKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLK
AGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDM
LILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQ
QSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVL
GIGDRHNDNIMITETGNLFHIDFGHIERVPFVLTPDFLFVMGTSGKKTSP
HFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDA
LTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWF
Ligand information
Ligand IDEM7
InChIInChI=1S/C13H12N8O/c1-15-13(22)10-11(14)16-6-9(17-10)7-3-2-4-8(5-7)12-18-20-21-19-12/h2-6H,1H3,(H2,14,16)(H,15,22)(H,18,19,20,21)
InChIKeyPLUDSXLHMVRUKP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC)c3nc(c1cccc(c1)c2nnnn2)cnc3N
OpenEye OEToolkits 1.9.2CNC(=O)c1c(ncc(n1)c2cccc(c2)c3[nH]nnn3)N
CACTVS 3.385CNC(=O)c1nc(cnc1N)c2cccc(c2)c3[nH]nnn3
FormulaC13 H12 N8 O
Name3-AMINO-N-METHYL-6-[3-(1H-TETRAZOL-5-YL)PHENYL]PYRAZINE-2-CARBOXAMIDE
ChEMBLCHEMBL2152125
DrugBank
ZINCZINC000038602583
PDB chain4anu Chain A Residue 2089 [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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PDB4anu The Discovery of a Novel Series of Potent and Orally Bioavailable Phosphoinositide 3-Kinase Gamma Inhibitors
Resolution2.81 Å
Binding residue
(original residue number in PDB)		W812 I831 Y867 I879 I881 V882 M953 I963 D964
Binding residue
(residue number reindexed from 1)		W570 I589 Y625 I637 I639 V640 M711 I721 D722
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.68,IC50=21nM
BindingDB: IC50=21nM
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:4anu, PDBe:4anu, PDBj:4anu
PDBsum4anu
PubMed22548342
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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