Structure of PDB 4jt5 Chain B Binding Site BS01

Receptor Information
>4jt5 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 IDP2X
InChIInChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)
InChIKeyMFAQYJIYDMLAIM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(c2c(nc1)n(nc2c4cc3cc(O)ccc3n4)C(C)C)N
OpenEye OEToolkits 1.7.6CC(C)n1c2c(c(n1)c3cc4cc(ccc4[nH]3)O)c(ncn2)N
CACTVS 3.370CC(C)n1nc(c2[nH]c3ccc(O)cc3c2)c4c(N)ncnc14
FormulaC16 H16 N6 O
Name2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
ChEMBLCHEMBL1241674
DrugBank
ZINCZINC000036056301
PDB chain4jt5 Chain B Residue 2601 [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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PDB4jt5 mTOR kinase structure, mechanism and regulation.
Resolution3.45 Å
Binding residue
(original residue number in PDB)		L2185 D2195 Y2225 I2237 W2239 V2240 M2345 I2356 F2358
Binding residue
(residue number reindexed from 1)		L749 D759 Y789 I801 W803 V804 M909 I920 F922
Annotation score1
Binding affinityBindingDB: IC50=8nM,Kd=3nM
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:4jt5, PDBe:4jt5, PDBj:4jt5
PDBsum4jt5
PubMed23636326
UniProtP42345|MTOR_HUMAN Serine/threonine-protein kinase mTOR (Gene Name=MTOR)

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