Structure of PDB 9f45 Chain B Binding Site BS01
Receptor Information
>9f45 Chain B (length=2192) Species:
9606
(Homo sapiens) [
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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 ID
IHP
InChI
InChI=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-
InChIKey
IMQLKJBTEOYOSI-GPIVLXJGSA-N
SMILES
Software
SMILES
CACTVS 3.385
O[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 3.385
O[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
Formula
C6 H18 O24 P6
Name
INOSITOL HEXAKISPHOSPHATE;
MYO-INOSITOL HEXAKISPHOSPHATE;
INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
ChEMBL
CHEMBL1233511
DrugBank
DB14981
ZINC
ZINC000169289809
PDB chain
9f45 Chain B Residue 2601 [
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Receptor-Ligand Complex Structure
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Structure summary
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PDB
9f45
mTORC1 phosphorylates and stabilizes LST2 to negatively regulate EGFR
Resolution
3.74 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 score
1
External links
PDB
RCSB:9f45
,
PDBe:9f45
,
PDBj:9f45
PDBsum
9f45
PubMed
39141345
UniProt
P42345
|MTOR_HUMAN Serine/threonine-protein kinase mTOR (Gene Name=MTOR)
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