Structure of PDB 3apd Chain A Binding Site BS01

Receptor Information
>3apd Chain A (length=839) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTKMASEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHV
VLDTPPDPALDEVRKECDRKFRVKIRGIDIPVLPTDLTVFVEANIQHGQQ
VLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVQLLYYV
NLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLD
NEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFS
SVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIA
VQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHF
LFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQK
VTLDIKSLSADVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALA
IEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQI
LRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVG
NTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDR
HNDNIMITETGNLFHIDFGHILGNNKERVPFVLTPDFLFVMGTSGKKTSP
HFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDA
LTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLG
Ligand information
Ligand IDMMY
InChIInChI=1S/C19H20N8O/c20-18-22-10-13(11-23-18)16-15-3-5-27(14-2-1-4-21-12-14)17(15)25-19(24-16)26-6-8-28-9-7-26/h1-2,4,10-12H,3,5-9H2,(H2,20,22,23)
InChIKeyWZVLQVVHYKFKAZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cnc1)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5
CACTVS 3.370Nc1ncc(cn1)c2nc(nc3N(CCc23)c4cccnc4)N5CCOCC5
ACDLabs 12.01n1c4c(c(nc1N2CCOCC2)c3cnc(nc3)N)CCN4c5cccnc5
FormulaC19 H20 N8 O
Name5-(2-Morpholin-4-yl-7-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine
ChEMBLCHEMBL1684986
DrugBank
ZINCZINC000066075363
PDB chain3apd Chain A Residue 1 [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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PDB3apd Discovery and biological activity of a novel class I PI3K inhibitor, CH5132799
Resolution2.55 Å
Binding residue
(original residue number in PDB)		I831 K833 D836 I879 E880 I881 V882 M953 I963 D964
Binding residue
(residue number reindexed from 1)		I584 K586 D589 I632 E633 I634 V635 M706 I716 D717
Annotation score1
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:3apd, PDBe:3apd, PDBj:3apd
PDBsum3apd
PubMed21316229
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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