Structure of PDB 8rck Chain B Binding Site BS01

Receptor Information

>8rck Chain B (length=2036) Species: 9606 (Homo sapiens)

TRFYDQLNHHIFELERKGGILAIASLIGVEGGNATRIGRFANYLRNLLPS
NDPVVMEMASKAIGRLAMAGDTFTAEYVEFEVKRALEWLEGRRHAAVLVL
RELAISVPTFFFQQVQPFFDNIFVAVWDPKQAIREGAVAALRACLILTTQ
RWYRHTFEEAEKGFIHGALLILNELVRISSMEGERLREEMEEISLIQMTI
LNLLPRLAAFRPTQYLQDTMNHVLSCERTAAFQALGLLSVAVRSEFKVYL
PRVLDIIRAALPPKVDATVFTCISMLARIQQDIKELLEPMLAVGLSPALT
AVLYDLSRQIPQLKKDIQDGLLKMLSLVLMHDVGSITLALRTLGSFEFEL
TQFVRHCADHFLNSEHKEIRMEAARTCSRLLTPSVSQTAVQVVADVLSKL
LVVGITDPDPDIRYCVLASLDERFDAHLAQAENLQALFVALNDQVFEIRE
LAICTVGRLSSMNPAFVMPFLRKMLIQILTELEHSGIGRIKEQSARMLGH
LVSNAPRLIRPYMEPILKALILKLKDPNPGVINNVLATIGELAQVSGLEM
RKWVDELFIIIMDMLQDSSLLAKRQVALWTLGQLVASTGYVVEPYRKYPT
LLEVLLNFLKTEQNQGTRREAIRVLGLLGALDPYKHKVNIEMLVNMGNLP
LDEFYPAVSMVALMRIFRDQSLSHHHTMVVQAITFIFKSLGLKCVQFLPQ
VMPTFLNVIRVCDGAIREFLFQQLGMLVSFVKSHIRPYMDEIVTLMREFW
VMNTSIQSTIILLIEQIVVALGGEFKLYLPQLIPHMLRVFMHDNSPGRIV
SIKLLAAIQLFGANLDDYLHLLLPPIVKLFDAPEAPLPSRKAALETVDRL
TESLDFTDYASRIIHPIVRTLDQSPELRSTAMDTLSSLVFQLGKKYQIFI
PMVNKVLVRHRINHQRYDVLICRIVKGYTLSTINLQKAWGAARRVSKDDW
LEWLRRLSLELLKDSSSPSLRSCWALAQAYNPMARDLFNAAFVSCWSELN
EDQQDELIRSIELALTSQDIAEVTQTLLNLAEFMEHSDKGPLPLRDDNGI
VLLGERAAKCRAYAKALHYKELEFQKGPTPAILESLISINNKLQQPEAAA
GVLEYAMKHFGARMAAAAAWGLSMEEYTCMIPRDTHDGAFYRALALHQDL
FSLAQQCIDKARDLLDAELTAMAGESYSRAYGAMVSCHMLSELEEVIQYK
LVPERREIIRQIWWERLQGCQRIVEDWQKILMVRSLVVSPHEDMRTWLKY
ASLCGKSGRLALAHKTLVLLLGVDPSRQLDHPLPTVHPQVTYAYMKNMWK
SARKIDAFQHMQHFVQTMQQQAQHAIATEDQQHKQELHKLMARCFLKLGE
WQLNLQGINESTIPKVLQYYSAATEHDRSWYKAWHAWAVMNFEAVLHYKH
QNQARDEKKKVTEDLSKTLLMYTVPAVQGFFRSISLSRGNNLQDTLRVLT
LWFDYGHWPDVNEALVEGVKAIQIDTWLQVIPQLIARIDTPRPLVGRLIH
QLLTDIGRYHPQALIYPLTVASKSTTTARHNAANKILKNMCEHSNTLVQQ
AMMVSEELIRVAILWHEMWHEGLEEASRLYFGERNVKGMFEVLEPLHAMM
ERGPQTLKETSFNQAYGRDLMEAQEWCRKYMKSGNVKDLTQAWDLYYHVF
RRISKQLPQLTSLELQYVSPKLLMCRDLELAVPGTYDPNQPIIRIQSIAP
SLQVITSKQRPRKLTLMGSNGHEFVFLLKGHEDLRQDERVMQLFGLVNTL
LANDPTSLRKNLSIQRYAVIPLSTNSGLIGWVPHCDTLHALIRDYREKKK
ILLNIEHRIMLRMAPDYDHLTLMQKVEVFEHAVNNTAGDDLAKLLWLKSP
SSEVWFDRRTNYTRSLAVMSMVGYILGLGDRHPSNLMLDRLSGKILHIDF
GDCFEVAMTREKFPEKIPFRLTRMLTNAMEVTGLDGNYRITCHTVMEVLR
EHKDSVMAVLEAFVYDPLLNWRLMDTNTALNKKAIQIINRVRDKLTGRDF
SHDDTLDVPTQVELLIKQATSHENLCQCYIGWCPFW

Ligand information

• Ligand ID: ANP
• InChI: InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
• InChIKey: PVKSNHVPLWYQGJ-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
  ACDLabs 12.01: O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
• Formula: C10 H17 N6 O12 P3
• Name: PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
• ChEMBL: CHEMBL1230989
• ZINC: ZINC000008660410
• PDB chain: 8rck Chain B Residue 3000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8rck CryoEM structure of mTORC1 with a paediatric kidney cancer-associated 1455-EWED-1458 duplication in mTOR, Focused on one protomer copy.
• Resolution: 3.4 Å
• Binding residue (original residue number in PDB): Q2167 W2239 V2240 D2357
• Binding residue (residue number reindexed from 1): Q1709 W1781 V1782 D1899
• Annotation score: 3

External links

• PDB: RCSB:8rck, PDBe:8rck, PDBj:8rck
• PDBsum: 8rck
• UniProt: P42345|MTOR_HUMAN Serine/threonine-protein kinase mTOR (Gene Name=MTOR)