Structure of PDB 4tl7 Chain D Binding Site BS02

Receptor Information
>4tl7 Chain D (length=226) Species: 1140 (Synechococcus elongatus PCC 7942 = FACHB-805) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIAKMRTMIEGFDDISHGGLPIGRSTLVSGTSGTGKTLFSIQFLYNGIIE
FDEPGVFVTFEETPQDIIKNARSFGWDLAKLVDEGKLFILDASPDGFDLS
ALIERINYAIQKYRARRVSIDSVTSVFQQYDASSVVRRELFRLVARLKQI
GATTVMTTERIEEYGPIARYGVEEFVSDNVVILRNVLEGERRRRTLEILK
LRGTSHMKGEYPFTITDHGINIFPLG
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 chain4tl7 Chain D Residue 301 [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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PDB4tl7 Circadian rhythms. Atomic-scale origins of slowness in the cyanobacterial circadian clock.
Resolution1.936 Å
Binding residue
(original residue number in PDB)		S48 G49 T50 G51 K52 T53 L54 S89 F90 I239
Binding residue
(residue number reindexed from 1)		S32 G33 T34 G35 K36 T37 L38 S73 F74 I215
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
3.6.4.-
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:4tl7, PDBe:4tl7, PDBj:4tl7
PDBsum4tl7
PubMed26113637
UniProtQ79PF4|KAIC_SYNE7 Circadian clock oscillator protein KaiC (Gene Name=kaiC)

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