Structure of PDB 8fwj Chain I Binding Site BS04

Receptor Information
>8fwj Chain I (length=552) Species: 1063 (Cereibacter sphaeroides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIGKSPTGIQGFDELTLGGLPTGRPSLVCGSAGCGKTLFASTFLINGVRD
HGEPGVFVTFEERPEDIVNNVASLGFELDKLIEEEKIAIEHIAVDPSEVA
EIGDYDLEGLFLRLELAIDTVGAKRVVLDTIESLFSAFSNPAILRAEIRR
LFDWLKERGLTTVITAERGDGALTRQGLEEYVSDCVILLDHRVENQISTR
RLRIVKYRGTAHGTNEYPFLIDTDGFSVLPVSALGLLHQVHEERIASGVP
DLDAMMAGGGFFRGSSILVSGVAGAGKSSLAAHFAAAACARGERAMYFSF
EEAADQAVRNMRSLGLDLGRWRDAGLLRFMATRPTFYSLEMHLAVILREV
MRFEPSVVVLDPISAFTESGDRLEVQSMLLRIVDFLKNRGITGIFTHLAH
TTDAGLEELMDGWVLMLNREVNGEFNRELYLLKARGMAHSNQVREFLMSD
RGISLLPPHLGEGGALTGTARKAEEARLRRAEIERQTELGRLQQQIEQRR
RRARAQIEALEAELQAEEIALKALVESESAHERQRLADADTLARSRGNER
FA
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 chain8fwj Chain I Residue 602 [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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PDB8fwj From primordial clocks to circadian oscillators.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		A33 G34 C35 G36 K37 T38 L39 S74 L75 R201 I222
Binding residue
(residue number reindexed from 1)		A32 G33 C34 G35 K36 T37 L38 S73 L74 R200 I221
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:8fwj, PDBe:8fwj, PDBj:8fwj
PDBsum8fwj
PubMed36949197
UniProtB9KWX8

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