Structure of PDB 3s2a Chain A Binding Site BS01

Receptor Information
>3s2a Chain A (length=834) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
IDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDE
VRKETVSLWDCDRKFRVKIRGIDIPVLDLTVFVEANIQHGQQVLCQRRTS
PKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKVQLLYYVNLLLID
HRFLLRRGEYVLHMWQISSFNADKLTSATNPDKENSMSISILLDNHPIAL
PKHQEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPK
LFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVR
AIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRI
GHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEM
LQKVTLDIKSLSAEDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKA
GALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDML
ILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQ
STVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLG
IGDRHNDNIMITETGNLFHIDFGHIKERVPFVLTPDFLFVMGTSGKKTSP
HFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDA
LTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFL
Ligand information
Ligand ID2NQ
InChIInChI=1S/C24H20ClFN4O3S/c25-24-22(29-34(31,32)19-4-2-18(26)3-5-19)14-17(15-28-24)16-1-6-21-20(13-16)23(7-8-27-21)30-9-11-33-12-10-30/h1-8,13-15,29H,9-12H2
InChIKeyRTARVPHTCQRSDW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Fc1ccc(cc1)[S](=O)(=O)Nc2cc(cnc2Cl)c3ccc4nccc(N5CCOCC5)c4c3
OpenEye OEToolkits 1.7.2c1cc(ccc1F)S(=O)(=O)Nc2cc(cnc2Cl)c3ccc4c(c3)c(ccn4)N5CCOCC5
ACDLabs 12.01Fc1ccc(cc1)S(=O)(=O)Nc2cc(cnc2Cl)c4cc3c(ccnc3cc4)N5CCOCC5
FormulaC24 H20 Cl F N4 O3 S
NameN-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide
ChEMBLCHEMBL1738719
DrugBank
ZINCZINC000066156936
PDB chain3s2a Chain A Residue 1103 [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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PDB3s2a Phospshoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors: Discovery and Structure-Activity Relationships of a Series of Quinoline and Quinoxaline Derivatives.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		P810 I831 K833 Y867 I879 E880 V882 N951 M953 I963 D964
Binding residue
(residue number reindexed from 1)		P567 I588 K590 Y624 I636 E637 V639 N708 M710 I720 D721
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.09,IC50=8.1nM
BindingDB: IC50=8.1nM
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:3s2a, PDBe:3s2a, PDBj:3s2a
PDBsum3s2a
PubMed21612232
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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