Structure of PDB 4jsx Chain A Binding Site BS01

Receptor Information
>4jsx Chain A (length=1054) 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
RAYGAMVSCHMLSELEEVIQYKRREIIRQIWWERLQGCQRIVEDWQKILM
VRSLVVSPHEDMRTWLKYASLCGKSGRLALAHKTLVLLLGVDPSRQLDHP
LPTVHPQVTYAYMKNMWKSARKIDAFQHMQHFVQTMQQQAQHAIATEDQQ
HKQELHKLMARCFLKLGEWQLNLQGINESTIPKVLQYYSAATEHDRSWYK
AWHAWAVMNFEAVLHYKHQNQARDEKKKVTEDLSKTLLMYTVPAVQGFFR
SISLSRGNNLQDTLRVLTLWFDYGHWPDVNEALVEGVKAIQIDTWLQVIP
QLIARIDTPRPLVGRLIHQLLTDIGRYHPQALIYPLTVASKSTTTARHNA
ANKILKNMCEHSNTLVQQAMMVSEELIRVAILWHEMWHEGLEEASRLYFG
ERNVKGMFEVLEPLHAMMERGPQTLKETSFNQAYGRDLMEAQEWCRKYMK
SGNVKDLTQAWDLYYHVFRRISKQLPQLTSLELQYVSPKLLMCRDLELAV
PGTYDPNQPIIRIQSIAPSLQVITSKQRPRKLTLMGSNGHEFVFLLKGHE
DLRQDERVMQLFGLVNTLLANDPTSLRKNLSIQRYAVIPLSTNSGLIGWV
PHCDTLHALIRDYREKKKILLNIEHRIMLRMAPDYDHLTLMQKVEVFEHA
VNNTAGDDLAKLLWLKSPSSEVWFDRRTNYTRSLAVMSMVGYILGLGDRH
PSNLMLDRLSGKILHIDFGDCFEVAMTREKFPEKIPFRLTRMLTNAMEVT
GLDGNYRITCHTVMEVLREHKDSVMAVLEAFVYDPLLNWRLMDTNTALNK
KAIQIINRVRDKLTGRDFSHDDTLDVPTQVELLIKQATSHENLCQCYIGW
CPFW
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 A Residue 2601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4jsx mTOR kinase structure, mechanism and regulation.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		I2237 W2239 V2240 C2243 M2345 I2356
Binding residue
(residue number reindexed from 1)		I797 W799 V800 C803 M905 I916
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)

[Back to BioLiP]