Structure of PDB 4jsx Chain B Binding Site BS01

Receptor Information
>4jsx Chain B (length=1058) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERAAKCRAYAKALHYKELEFQKGPTPAILESLISINNKLQQPEAAAGVLE
YAMKHFGELEIQATWYEKLHEWEDALVAYDKKMDTNKDDPELMLGRMRCL
EALGEWGQLHQQCCEKWTLVNDETQAKMARMAAAAAWGLGQWDSMEEYTC
MIPRDTHDGAFYRAVLALHQDLFSLAQQCIDKARDLLDAELTAMAGESYS
RAYGAMVSCHMLSELEEVIQYKLVPERREIIRQIWWERLQGCQRIVEDWQ
KILMVRSLVVSPHEDMRTWLKYASLCGKSGRLALAHKTLVLLLGVDPSRQ
LDHPLPTVHPQVTYAYMKNMWKSARKIDAFQHMQHFVQTMQQQAQHAIAT
EDQQHKQELHKLMARCFLKLGEWQLNLQGINESTIPKVLQYYSAATEHDR
SWYKAWHAWAVMNFEAVLHYKHQNQARDEKKKVTEDLSKTLLMYTVPAVQ
GFFRSISLSRGNNLQDTLRVLTLWFDYGHWPDVNEALVEGVKAIQIDTWL
QVIPQLIARIDTPRPLVGRLIHQLLTDIGRYHPQALIYPLTVASKSTTTA
RHNAANKILKNMCEHSNTLVQQAMMVSEELIRVAILWHEMWHEGLEEASR
LYFGERNVKGMFEVLEPLHAMMERGPQTLKETSFNQAYGRDLMEAQEWCR
KYMKSGNVKDLTQAWDLYYHVFRRISKQLPQLTSLELQYVSPKLLMCRDL
ELAVPGTYDPNQPIIRIQSIAPSLQVITSKQRPRKLTLMGSNGHEFVFLL
KGHEDLRQDERVMQLFGLVNTLLANDPTSLRKNLSIQRYAVIPLSTNSGL
IGWVPHCDTLHALIRDYREKKKILLNIEHRIMLRMAPDYDHLTLMQKVEV
FEHAVNNTAGDDLAKLLWLKSPSSEVWFDRRTNYTRSLAVMSMVGYILGL
GDRHPSNLMLDRLSGKILHIDFGDCFEVAMTREKFPEKIPFRLTRMLTNA
MEVTGLDGNYRITCHTVMEVLREHKDSVMAVLEAFVYDPLLNWRLMDTNT
ALNKKAIQIINRVRDKLTGRDFSHDDTLDVPTQVELLIKQATSHENLCQC
YIGWCPFW
Ligand information
Ligand ID17G
InChIInChI=1S/C24H15F3N4O/c25-24(26,27)17-2-1-3-18(11-17)31-22(32)9-6-16-13-29-20-7-4-14(10-19(20)23(16)31)15-5-8-21(28)30-12-15/h1-13H,(H2,28,30)
InChIKeyGUXXEUUYCAYESJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc(ccc1)N5C(=O)C=Cc4cnc3ccc(c2ccc(nc2)N)cc3c45
CACTVS 3.370Nc1ccc(cn1)c2ccc3ncc4C=CC(=O)N(c5cccc(c5)C(F)(F)F)c4c3c2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)N2c3c4cc(ccc4ncc3C=CC2=O)c5ccc(nc5)N)C(F)(F)F
FormulaC24 H15 F3 N4 O
Name9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2(1H)-one
ChEMBLCHEMBL1765602
DrugBank
ZINCZINC000071318831
PDB chain4jsx Chain B Residue 2601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jsx mTOR kinase structure, mechanism and regulation.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		L2185 I2237 W2239 V2240 C2243 M2345 I2356
Binding residue
(residue number reindexed from 1)		L749 I801 W803 V804 C807 M909 I920
Annotation score1
Binding affinityBindingDB: IC50=0.250000nM
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004674 protein serine/threonine kinase activity
GO:0016301 kinase activity
GO:0044877 protein-containing complex binding

View graph for
Molecular Function
External links
PDB RCSB:4jsx, PDBe:4jsx, PDBj:4jsx
PDBsum4jsx
PubMed23636326
UniProtP42345|MTOR_HUMAN Serine/threonine-protein kinase mTOR (Gene Name=MTOR)

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