Structure of PDB 4anx Chain A Binding Site BS01

Receptor Information
>4anx 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 ID534
InChIInChI=1S/C27H29N7O2S/c1-19(2)20-6-8-21(9-7-20)25-26(30-11-10-29-25)33-12-14-34(15-13-33)37(35,36)24-5-3-4-22(16-24)23-17-31-27(28)32-18-23/h3-11,16-19H,12-15H2,1-2H3,(H2,28,31,32)
InChIKeyIVXKQJAJTVBVLV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)c1ccc(cc1)c2c(nccn2)N3CCN(CC3)S(=O)(=O)c4cccc(c4)c5cnc(nc5)N
CACTVS 3.385CC(C)c1ccc(cc1)c2nccnc2N3CCN(CC3)[S](=O)(=O)c4cccc(c4)c5cnc(N)nc5
ACDLabs 12.01O=S(=O)(c2cc(c1cnc(nc1)N)ccc2)N5CCN(c3nccnc3c4ccc(cc4)C(C)C)CC5
FormulaC27 H29 N7 O2 S
Name5-{3-[(4-{3-[4-(1-methylethyl)phenyl]pyrazin-2-yl}piperazin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine
ChEMBLCHEMBL2152126
DrugBank
ZINCZINC000095578283
PDB chain4anx Chain A Residue 2088 [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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PDB4anx The Discovery of a Novel Series of Potent and Orally Bioavailable Phosphoinositide 3-Kinase Gamma Inhibitors
Resolution2.73 Å
Binding residue
(original residue number in PDB)		M804 I831 K833 Y867 I879 E880 I881 V882 T887 D950 M953 I963 D964
Binding residue
(residue number reindexed from 1)		M562 I589 K591 Y625 I637 E638 I639 V640 T645 D708 M711 I721 D722
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.74,IC50=18nM
BindingDB: IC50=18nM
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:4anx, PDBe:4anx, PDBj:4anx
PDBsum4anx
PubMed22548342
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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