Structure of PDB 9f45 Chain A Binding Site BS01

Receptor Information

>9f45 Chain A (length=2192) Species: 9606 (Homo sapiens)

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:
  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 A Residue 2601

Receptor-Ligand Complex Structure

Structure summary

• 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 K1753
• Binding residue (residue number reindexed from 1): K1405 S1408 Y1448 K1452 K1495 R1499 K1503
• 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)