Structure of PDB 3jbz Chain A Binding Site BS01

Receptor Information
>3jbz Chain A (length=960) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERAAKCRAYAKALHYKELEFQKGPTPAILESLISINNKLQQPEAAAGVLE
YAMKHFGELEIQATWYEKLHEWEDALVAYDKKMDTNKDDPELMLGRMRCL
EALGEWGQLHQQCCEKWTLVNDETQAKMARMAAAAAWGLGQWDSMEEYTC
MIPRDTHDGAFYRAVLALHQDLFSLAQQCIDKARDLLDAELTAMAGESYS
RAYGAMVSCHMLSELEEVIQYKLVPERREIIRQIWWERLQGCQRIVEDWQ
KILMVRSLVVSPHEDMRTWLKYASLCGKSGRLALAHKTLVLLLGVDPSRQ
LDHPLPTVHPQVTYAYMKNMWKSARKIDAFQHMQHFVQTMQQQAQHAIAT
EDQQHKQELHKLMARCFLKLGEWQLNLQGINESTIPKVLQYYSAATEHDR
SWYKAWHAWAVMNFEAVLHYKHQNQARDEKKKVTEDLSKTLLMYTVPAVQ
GFFRSISLSRGNNLQDTLRVLTLWFDYGHWPDVNEALVEGVKAIQIDTWL
QVIPQLIARIDTPRPLVGRLIHQLLTDIGRYHPQALIYPLTVASKSTTTA
RHNAANKILKNMCEHSNTLVQQAMMVSEELIRVATSLELQYVSPKLLMCR
DLELAVPGTYDPNQPIIRIQSIAPSLQVITSKQRPRKLTLMGSNGHEFVF
LLKGHEDLRQDERVMQLFGLVNTLLANDPTSLRKNLSIQRYAVIPLSTNS
GLIGWVPHCDTLHALIRDYREKKKILLNIEHRIMLRMAPDYDHLTLMQKV
EVFEHAVNNTAGDDLAKLLWLKSPSSEVWFDRRTNYTRSLAVMSMVGYIL
GLGDRHPSNLMLDRLSGKILHIDFGDCFEVAMTREKFPEKIPFRLTRMLT
NAMEVTGLDGNYRITCHTVMEVLREHKDSVMAVLEAFVYDPLLNWRLMDT
NTALNKKAIQIINRVRDKLTGRDFSHDDTLDVPTQVELLIKQATSHENLC
QCYIGWCPFW
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3jbz Chain A 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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PDB3jbz Structure of the human dimeric ATM kinase.
Resolution28.0 Å
Binding residue
(original residue number in PDB)		K2187 G2238 W2239 V2240 I2356 D2357
Binding residue
(residue number reindexed from 1)		K653 G704 W705 V706 I822 D823
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004674 protein serine/threonine kinase activity
GO:0016301 kinase activity
GO:0044877 protein-containing complex binding

View graph for
Molecular Function
External links
PDB RCSB:3jbz, PDBe:3jbz, PDBj:3jbz
PDBsum3jbz
PubMed27097373
UniProtP42345|MTOR_HUMAN Serine/threonine-protein kinase mTOR (Gene Name=MTOR)

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