Structure of PDB 4jsp Chain A Binding Site BS01

Receptor Information

>4jsp Chain A (length=1058) Species: 9606 (Homo sapiens)

ERAAKCRAYAKALHYKELEFQKGPTPAILESLISINNKLQQPEAAAGVLE
YAMKHFGELEIQATWYEKLHEWEDALVAYDKKMDTNKDDPELMLGRMRCL
EALGEWGQLHQQCCEKWTLVNDETQAKMARMAAAAAWGLGQWDSMEEYTC
MIPRDTHDGAFYRAVLALHQDLFSLAQQCIDKARDLLDAELTAMAGESYS
RAYGAMVSCHMLSELEEVIQYKLVPERREIIRQIWWERLQGCQRIVEDWQ
KILMVRSLVVSPHEDMRTWLKYASLCGKSGRLALAHKTLVLLLGVDPSRQ
LDHPLPTVHPQVTYAYMKNMWKSARKIDAFQHMQHFVQTMQQQAQHAIAT
EDQQHKQELHKLMARCFLKLGEWQLNLQGINESTIPKVLQYYSAATEHDR
SWYKAWHAWAVMNFEAVLHYKHQNQARDEKKKVTEDLSKTLLMYTVPAVQ
GFFRSISLSRGNNLQDTLRVLTLWFDYGHWPDVNEALVEGVKAIQIDTWL
QVIPQLIARIDTPRPLVGRLIHQLLTDIGRYHPQALIYPLTVASKSTTTA
RHNAANKILKNMCEHSNTLVQQAMMVSEELIRVAILWHEMWHEGLEEASR
LYFGERNVKGMFEVLEPLHAMMERGPQTLKETSFNQAYGRDLMEAQEWCR
KYMKSGNVKDLTQAWDLYYHVFRRISKQLPQLTSLELQYVSPKLLMCRDL
ELAVPGTYDPNQPIIRIQSIAPSLQVITSKQRPRKLTLMGSNGHEFVFLL
KGHEDLRQDERVMQLFGLVNTLLANDPTSLRKNLSIQRYAVIPLSTNSGL
IGWVPHCDTLHALIRDYREKKKILLNIEHRIMLRMAPDYDHLTLMQKVEV
FEHAVNNTAGDDLAKLLWLKSPSSEVWFDRRTNYTRSLAVMSMVGYILGL
GDRHPSNLMLDRLSGKILHIDFGDCFEVAMTREKFPEKIPFRLTRMLTNA
MEVTGLDGNYRITCHTVMEVLREHKDSVMAVLEAFVYDPLLNWRLMDTNT
ALNKKAIQIINRVRDKLTGRDFSHDDTLDVPTQVELLIKQATSHENLCQC
YIGWCPFW

Ligand information

• Ligand ID: AGS
• InChI: InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
• InChIKey: NLTUCYMLOPLUHL-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
  ACDLabs 12.01: O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C10 H16 N5 O12 P3 S
• Name: PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
  ATP-GAMMA-S;
  ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
  ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
  ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
• ChEMBL: CHEMBL131890
• DrugBank: DB02930
• ZINC: ZINC000008295128
• PDB chain: 4jsp Chain A Residue 3000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4jsp mTOR kinase structure, mechanism and regulation.
• Resolution: 3.3 Å
• Binding residue (original residue number in PDB): S2165 Q2167 K2187 Y2225 G2238 W2239 V2240 M2345
• Binding residue (residue number reindexed from 1): S729 Q731 K751 Y789 G802 W803 V804 M909
• Annotation score: 4

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

External links

• PDB: RCSB:4jsp, PDBe:4jsp, PDBj:4jsp
• PDBsum: 4jsp
• PubMed: 23636326
• UniProt: P42345|MTOR_HUMAN Serine/threonine-protein kinase mTOR (Gene Name=MTOR)