Structure of PDB 8dba Chain D Binding Site BS02

Receptor Information
>8dba Chain D (length=510) Species: 1063 (Cereibacter sphaeroides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGIGKSPTGIQGFDELTLGGLPTGRPSLVCGSAGCGKTLFASTFLINGVR
DHGEPGVFVTFEERPEDIVNNVASLGFELDKLIEEEKIAIEHIAVDPSEV
AEILEGLFLRLELAIDTVGAKRVVLDTIESLFSAFSNPAILRAEIRRLFD
WLKERGLTTVITAERGDGALTRQGLEEYVSDCVILLDHRVENQISTRRLR
IVKYRGTAHGTNEYPFLIDTDGFSVLPVSALGLLHQVHEERIASGVPDLD
AMMAGGGFFRGSSILVSGVAGAGKSSLAAHFAAAACARGERAMYFSFEEA
ADQAVRNMRSLGLDLGRWRDAGLLRFMATRPTFYSLEMHLAVILREVMRF
EPSVVVLDPISAFTGDRLEVQSMLLRIVDFLKNRGITGIFTHLLSSLMDG
WVLMLNREVNGEFNRELYLLKARGMAHSNQVREFLMSDRGISLLPPHLGE
GGALTGTARKAEEARLRRAEIERQTELGRLQQQIEQRRRRARAQIEALEA
ELQAEEIALK
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 chain8dba Chain D Residue 604 [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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PDB8dba From primordial clocks to circadian oscillators.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		A274 G277 K278 S279 S280 S314 L315 R433 M454
Binding residue
(residue number reindexed from 1)		A270 G273 K274 S275 S276 S310 L311 R415 M436
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:8dba, PDBe:8dba, PDBj:8dba
PDBsum8dba
PubMed36949197
UniProtB9KWX8

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