Structure of PDB 9f45 Chain B Binding Site BS01

Receptor Information
>9f45 Chain B (length=2192) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNVSVLQQFASGLKRAKAAKELQHYVTMELRSTRFYDQLNHHIFELERKG
GILAIASLIGVEGGNATRIGRFANYLRNLLPSNDPVVMEMASKAIGRLAM
AGDTFTAEYVEFEVKRALEWLEGRRHAAVLVLRELAISVPTFFFQQVQPF
FDNIFVAVWDPKQAIREGAVAALRACLILTTQRWYRHTFEEAEKGFDDDR
IHGALLILNELVRISSMEGERLREEMEEIMGFGTKPRHITPFTLVESRCC
RDLMEEKFDQVCQWVLKCSLIQMTILNLLPRLAAFRPTQYLQDTMNHVLS
CVKKEKERTAAFQALGLLSVAVRSEFKVYLPRVLDIIRAALPPKVDATVF
TCISMLARIQQDIKELLEPMLAVGLSPALTAVLYDLSRQIPQLKKDIQDG
LLKMLSLVLMHDVGSITLALRTLGSFEFELTQFVRHCADHFLNSEHKEIR
MEAARTCSRLLTPSVSQTAVQVVADVLSKLLVVGITDPDPDIRYCVLASL
DERFDAHLAQAENLQALFVALNDQVFEIRELAICTVGRLSSMNPAFVMPF
LRKMLIQILTELEHSGIGRIKEQSARMLGHLVSNAPRLIRPYMEPILKAL
ILKLKDPNPGVINNVLATIGELAQVSGLEMRKWVDELFIIIMDMLQDSSL
LAKRQVALWTLGQLVASTGYVVEPYRKYPTLLEVLLNFLKTEQNQGTRRE
AIRVLGLLGALDPYKHKVNIEMLVNMGNLPLDEFYPAVSMVALMRIFRDQ
SLSHHHTMVVQAITFIFKSLGLKCVQFLPQVMPTFLNVIRVCDGAIREFL
FQQLGMLVSFVKSHIRPYMDEIVTLMREFWVMNTSIQSTIILLIEQIVVA
LGGEFKLYLPQLIPHMLRVFMHDNSPGRIVSIKLLAAIQLFGANLDDYLH
LLLPPIVKLFDAPEAPLPSRKAALETVDRLTESLDFTDYASRIIHPIVRT
LDQSPELRSTAMDTLSSLVFQLGKKYQIFIPMVNKVLVRHRINHQRYDVL
ICRIVKGYTLSTINLQKAWGAARRVSKDDWLEWLRRLSLELLKDSSSPSL
RSCWALAQAYNPMARDLFNAAFVSCWSELNEDQQDELIRSIELALTSQDI
AEVTQTLLNLAEFMEHSDKGPLPLRDDNGIVLLGERAAKCRAYAKALHYK
ELEFQKGPTPAILESLISINNKLQQPEAAAGVLEYAMKHFGELEIQATWY
EKLHEWEDALVAYDKKMDTNKDDPELMLGRMRCLEALGEWGQLHQQCCEK
WTLVNDETQAKMARMAAAAAWGLGQWDSMEEYTCMIPRDTHDGAFYRAVL
ALHQDLFSLAQQCIDKARDLLDAELTAMAGESYSRAYGAMVSCHMLSELE
EVIQYKLVPERREIIRQIWWERLQGCQRIVEDWQKILMVRSLVVSPHEDM
RTWLKYASLCGKSGRLALAHKTLVLLLGVDPSRQLDHPLPTVHPQVTYAY
MKNMWKSARKIDAFQHMQHFVQTMQQQAQHAIATEDQQHKQELHKLMARC
FLKLGEWQLNLQGINESTIPKVLQYYSAATEHDRSWYKAWHAWAVMNFEA
VLHYKHQNQARDEKKKVTEDLSKTLLMYTVPAVQGFFRSISLSRGNNLQD
TLRVLTLWFDYGHWPDVNEALVEGVKAIQIDTWLQVIPQLIARIDTPRPL
VGRLIHQLLTDIGRYHPQALIYPLTVASKSTTTARHNAANKILKNMCEHS
NTLVQQAMMVSEELIRVAILWHEMWHEGLEEASRLYFGERNVKGMFEVLE
PLHAMMERGPQTLKETSFNQAYGRDLMEAQEWCRKYMKSGNVKDLTQAWD
LYYHVFRRISKQLPQLTSLELQYVSPKLLMCRDLELAVPGTYDPNQPIIR
IQSIAPSLQVITSKQRPRKLTLMGSNGHEFVFLLKGHEDLRQDERVMQLF
GLVNTLLANDPTSLRKNLSIQRYAVIPLSTNSGLIGWVPHCDTLHALIRD
YREKKKILLNIEHRIMLRMAPDYDHLTLMQKVEVFEHAVNNTAGDDLAKL
LWLKSPSSEVWFDRRTNYTRSLAVMSMVGYILGLGDRHPSNLMLDRLSGK
ILHIDFGDCFEVAMTREKFPEKIPFRLTRMLTNAMEVTGLDGNYRITCHT
VMEVLREHKDSVMAVLEAFVYDPLLNWRLMDTNTALNKKAIQIINRVRDK
LTGRDFSHDDTLDVPTQVELLIKQATSHENLCQCYIGWCPFW
Ligand information
Ligand IDIHP
InChIInChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
InChIKeyIMQLKJBTEOYOSI-GPIVLXJGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
ACDLabs 12.01
OpenEye OEToolkits 2.0.7
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
FormulaC6 H18 O24 P6
NameINOSITOL HEXAKISPHOSPHATE;
MYO-INOSITOL HEXAKISPHOSPHATE;
INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
ChEMBLCHEMBL1233511
DrugBankDB14981
ZINCZINC000169289809
PDB chain9f45 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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PDB9f45 mTORC1 phosphorylates and stabilizes LST2 to negatively regulate EGFR
Resolution3.74 Å
Binding residue
(original residue number in PDB)
K1655 S1658 Y1698 K1702 K1745 R1749
Binding residue
(residue number reindexed from 1)
K1405 S1408 Y1448 K1452 K1495 R1499
Annotation score1
External links
PDB RCSB:9f45, PDBe:9f45, PDBj:9f45
PDBsum9f45
PubMed39141345
UniProtP42345|MTOR_HUMAN Serine/threonine-protein kinase mTOR (Gene Name=MTOR)

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