Structure of PDB 8fny Chain C Binding Site BS02

Receptor Information
>8fny Chain C (length=489) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHFKEAWKHAIQKAKHMPDPWAEFHLEDIATERATRHRYNAVTGEWLDDE
VLIKMASQPFGRGAMRECFRTKKLSNFLHAQQWKGASNYVAKRYIEPVDR
DVYFEDVRLQMEAKLWGEEYNRHKPPKQVDIMQMCIIELKDRPGKPLFHL
EHYIEGKYIKYNSNSGFVRDNIRLTPQAFSHFTFERSGHQLIVVDIQGVG
DLYTDPQIHTETGTDFGDGNLGVRGMALFFYSHACNRICESMGLAPFDLS
PRERDAVNQNTKAKTILRGTEEKCHLPRASAVALEVQRLNALDLEKKIGK
SILGKVHLAMVRYHEGGRFCEEWDQESAVFHLEHAANLGELEAIVGLGLM
YSQLPHHILADVSLKETEENKTKGFDYLLKAAEAGDRQSMILVARAFDSG
QNLSPDRCQDWLEALHWYNTALEMQDEPRYMMLAREAEMLFTGGYGLEKD
PQRSGDLYTQAAEAAMEAMKGRLANQYYQKAEEAWAQME
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 chain8fny Chain C Residue 802 [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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PDB8fny ADP enhances the allosteric activation of eukaryotic elongation factor 2 kinase by calmodulin.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		R114 R116 K151 S153 N154 F155 Y167 Q211 H230
Binding residue
(residue number reindexed from 1)		R36 R38 K73 S75 N76 F77 Y89 Q133 H152
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.11.20: [elongation factor 2] kinase.
Gene Ontology
Molecular Function
GO:0004674 protein serine/threonine kinase activity
GO:0004686 elongation factor-2 kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8fny, PDBe:8fny, PDBj:8fny
PDBsum8fny
PubMed37068230
UniProtO00418|EF2K_HUMAN Eukaryotic elongation factor 2 kinase (Gene Name=EEF2K)

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