Structure of PDB 4jt5 Chain A Binding Site BS01

Receptor Information
>4jt5 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 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 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

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PDB4jt5 mTOR kinase structure, mechanism and regulation.
Resolution3.45 Å
Binding residue
(original residue number in PDB)		L2185 D2195 I2237 W2239 V2240 M2345 I2356 D2357 F2358
Binding residue
(residue number reindexed from 1)		L745 D755 I797 W799 V800 M905 I916 D917 F918
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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