Structure of PDB 8fny Chain C Binding Site BS01

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 IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8fny Chain C Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8fny ADP enhances the allosteric activation of eukaryotic elongation factor 2 kinase by calmodulin.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		G141 A142 R144 K170 E229 Y231 I232 Y236 D284
Binding residue
(residue number reindexed from 1)		G63 A64 R66 K92 E151 Y153 I154 Y158 D205
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)

[Back to BioLiP]