Structure of PDB 4hvb Chain A Binding Site BS01

Receptor Information
>4hvb Chain A (length=830) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTKMAKDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVL
DTPPDPALDEVRKEECDRKFRVKIRGIDIPVLLTVFVEANIQHGQQVLCQ
RRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVNLLLID
HRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNHPIAR
AEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFS
SVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIA
VQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHF
LFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQK
VTLDIKSLSSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEK
CKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRI
MESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTG
AFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHND
NIMITETGNLFHIDFGHILGNYVPFVLTPDFLFVMGTSGKKTSPHFQKFQ
DICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKN
EEDAKKYFLDQIEVCRDKGWTVQFNWFLHL
Ligand information
Ligand ID19P
InChIInChI=1S/C24H26N6O3/c1-14-4-5-16(12-25-14)18-6-7-19-21(27-18)22-20(13-26-19)28(3)24(33)30(22)17-8-10-29(11-9-17)23(32)15(2)31/h4-7,12-13,15,17,31H,8-11H2,1-3H3/t15-/m0/s1
InChIKeyGACQNUHFDBEIQH-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cn1)c2ccc3c(n2)c4c(cn3)N(C(=O)N4C5CCN(CC5)C(=O)C(C)O)C
OpenEye OEToolkits 1.7.6Cc1ccc(cn1)c2ccc3c(n2)c4c(cn3)N(C(=O)N4C5CCN(CC5)C(=O)[C@H](C)O)C
CACTVS 3.370C[CH](O)C(=O)N1CC[CH](CC1)N2C(=O)N(C)c3cnc4ccc(nc4c23)c5ccc(C)nc5
CACTVS 3.370C[C@H](O)C(=O)N1CC[C@@H](CC1)N2C(=O)N(C)c3cnc4ccc(nc4c23)c5ccc(C)nc5
ACDLabs 12.01O=C(N5CCC(N3C(=O)N(c2cnc1ccc(nc1c23)c4ccc(nc4)C)C)CC5)C(O)C
FormulaC24 H26 N6 O3
Name1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one
ChEMBLCHEMBL2331664
DrugBank
ZINCZINC000068245474
PDB chain4hvb 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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PDB4hvb Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04979064 through Structure-Based Drug Design.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		W812 I831 K833 Y867 I879 M953 I963 D964
Binding residue
(residue number reindexed from 1)		W562 I581 K583 Y617 I629 M703 I713 D714
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.95,Ki=0.111nM
BindingDB: Ki=0.111000nM
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:4hvb, PDBe:4hvb, PDBj:4hvb
PDBsum4hvb
PubMed24900568
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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