Structure of PDB 8fny Chain A Binding Site BS01

Receptor Information
>8fny Chain A (length=497) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSFHFKEAWKHAIQKAKHMPDPWAEFHLEDIATERATRHRYNAVTGEWLD
DEVLIKMASQPFGRGAMRECFRTKKLSNFLHAQQWKGASNYVAKRYIEPV
DRDVYFEDVRLQMEAKLWGEEYNRHKPPKQVDIMQMCIIELKDRPGKPLF
HLEHYIEGKYIKYNSNSGFVRDDNIRLTPQAFSHFTFERSGHQLIVVDIQ
GVGDLYTDPQIHTETGTDFGDGNLGVRGMALFFYSHACNRICESMGLAPF
DLSPRERDAVNQNTKLLQSAKTILRGTEEKCHLPRASAVALEVQRLNALD
LEKIGKSILGKVHLAMVRYHEGGRFCEKEEWDQESAVFHLEHAANLGELE
AIVGLGLMYSQLPHHILADVSLKETEENKTKGFDYLLKAAEAGDRQSMIL
VARAFDSGQNLSPDRCQDWLEALHWYNTALEMTEPRYMMLAREAEMLFTG
GYGLEKDPQRSGDLYTQAAEAAMEAMKGRLANQYYQKAEEAWAQMEE
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 A Residue 801 [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)		A142 R144 C146 K170 E229 Y231 I232 Y236 D284
Binding residue
(residue number reindexed from 1)		A66 R68 C70 K94 E153 Y155 I156 Y160 D208
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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