Structure of PDB 8fwj Chain I Binding Site BS03

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 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 chain8fwj Chain I 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]
PDB8fwj From primordial clocks to circadian oscillators.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		A274 G275 G277 K278 S279 S280 S314 L315 M454
Binding residue
(residue number reindexed from 1)		A273 G274 G276 K277 S278 S279 S313 L314 M448
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

[Back to BioLiP]