Structure of PDB 8rcn Chain B Binding Site BS01

Receptor Information

>8rcn Chain B (length=1521) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ILKALILKLKDPNPGVINNVLATIGELAQVSGLEMRKWVDELFIIIMDML
QDSSLLAKRQVALWTLGQLVASTGYVVEPYRKYPTLLEVLLNFLKTEQNQ
GTRREAIRVLGLLGALDPYKHKVNIEMLVNMGNLPLDEFYPAVSMVALMR
IFRDQSLSHHHTMVVQAITFIFKSLGLKCVQFLPQVMPTFLNVIRVCDGA
IREFLFQQLGMLVSFVKSHIRPYMDEIVTLMREFWVMNTSIQSTIILLIE
QIVVALGGEFKLYLPQLIPHMLRVFMHDNSPGRIVSIKLLAAIQLFGANL
DDYLHLLLPPIVKLFDAPEAPLPSRKAALETVDRLTESLDFTDYASRIIH
PIVRTLDQSPELRSTAMDTLSSLVFQLGKKYQIFIPMVNKVLVRHRINHQ
RYDVLICRIVKGYTLSTINLQKAWGAARRVSKDDWLEWLRRLSLELLKDS
SSPSLRSCWALAQAYNPMARDLFNAAFVSCWSELNEDQQDELIRSIELAL
TSQDIAEVTQTLLNLAEFMEHSDKGPLPLRDDNGIVLLGERAAKCRAYAK
ALHYKELEFQKGPTPAILESLISINNKLQQPEAAAGVLEYAMKHFGARMA
AAAAWGLSMEEYTCMIPRDTHDGAFYRALALHQDLFSLAQQCIDKARDLL
DAELTAMAGESYSRAYGAMVSCHMLSELEEVIQYKLVPERREIIRQIWWE
RLQGCQRIVEDWQKILMVRSLVVSPHEDMRTWLKYASLCGKSGRLALAHK
TLVLLLGVDPSRQLDHPLPTVHPQVTYAYMKNMWKSARKIDAFQHMQHFV
QTMQQQAQHAIATEDQQHKQELHKLMARCFLKLGEWQLNLQGINESTIPK
VLQYYSAATEHDRSWYKAWHAWAVMNFEAVLHYKHQNQARDEKKKVTEDL
SKTLLMYTVPAVQGFFRSISLSRGNNLQDTLRVLTLWFDYGHWPDVNEAL
VEGVKAIQIDTWLQVIPQLIARIDTPRPLVGRLIHQLLTDIGRYHPQALI
YPLTVASKSTTTARHNAANKILKNMCEHSNTLVQQAMMVSEELIRVAILW
HEMWHEGLEEASRLYFGERNVKGMFEVLEPLHAMMERGPQTLKETSFNQA
YGRDLMEAQEWCRKYMKSGNVKDLTQAWDLYYHVFRRISKQLPQLTSLEL
QYVSPKLLMCRDLELAVPGTYDPNQPIIRIQSIAPSLQVITSKQRPRKLT
LMGSNGHEFVFLLKGHEDLRQDERVMQLFGLVNTLLANDPTSLRKNLSIQ
RYAVIPLSTNSGLIGWVPHCDTLHALIRDYREKKKILLNIEHRIMLRMAP
DYDHLTLMQKVEVFEHAVNNTAGDDLAKLLWLKSPSSEVWFDRRTNYTRS
LAVMSMVGYILGLGDRHPSNLMLDRLSGKILHIDFGDCFEVAMTREKFPE
KIPFRLTRMLTNAMEVTGLDGNYRITCHTVMEVLREHKDSVMAVLEAFVY
DPLLNWRLMDTNTALNKKAIQIINRVRDKLTGRDFSHDDTLDVPTQVELL
IKQATSHENLCQCYIGWCPFW

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

Software	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

PDB chain

8rcn Chain B Residue 3000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8rcn CryoEM structure of mTORC1 with a paediatric kidney cancer-associated 1455-EWED-1458 duplication in mTOR, Focused region of mTOR and RAPTOR on one protomer copy.
Resolution	3.1 Å
Binding residue (original residue number in PDB)	K2187 E2190 W2239 V2240
Binding residue (residue number reindexed from 1)	K1214 E1217 W1266 V1267
Annotation score	3

External links

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

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