Structure of PDB 8dba Chain J Binding Site BS01

Receptor Information
>8dba Chain J (length=510) Species: 1063 (Cereibacter sphaeroides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIGKSPTGIQGFDELTLGGLPTGRPSLVCGSAGCGKTLFASTFLINGVRD
HGEPGVFVTFEERPEDIVNNVASLGFELDKLIEEEKIAIEHILEGLFLRL
ELAIDTVGAKRVVLDTIESLFSAFSNPAILRAEIRRLFDWLKERGLTTVI
TAERGDGALTRQGLEEYVSDCVILLDHRVENQISTRRLRIVKYRGTAHGT
NEYPFLIDTDGFSVLPVSALGLLHQVHEERIASGVPDLDAMMAGGGFFRG
SSILVSGVAGAGKSSLAAHFAAAACARGERAMYFSFEEAADQAVRNMRSL
GLDLGRWRDAGLLRFMATRPTFYSLEMHLAVILREVMRFEPSVVVLDPIS
AFTESGDRLEVQSMLLRIVDFLKNRGITGIFTHLALSSLMDGWVLMLNRE
VNGEFNRELYLLKARGMAHSNQVREFLMSDRGISLLPPHLGEGGALTGTA
RKAEEARLRRAEIERQTELGRLQQQIEQRRRRARAQIEALEAELQAEEIA
LKALVESESA
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 J Residue 601 [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]
PDB8dba From primordial clocks to circadian oscillators.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		G34 G36 T38 L39 L75 R201 I222
Binding residue
(residue number reindexed from 1)		G33 G35 T37 L38 L74 R186 I207
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

[Back to BioLiP]