Structure of PDB 4tl8 Chain B Binding Site BS02
Receptor Information
>4tl8 Chain B (length=215) Species:
1140
(Synechococcus elongatus PCC 7942 = FACHB-805) [
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QAIAKMRTMIEGFDDISHGGLPIGRSTLVSGTSGTGKTLFSIQFLYNGII
EFDEPGVFVTFEETPQDIIKNARSFGWDLAKLVDEGKLFILDASPDPDLS
ALIERINYAIQKYRARRVSIDSASSVVRRELFRLVARLKQIGATTVMTTE
RIEEYGPIARYGVEEFVSDNVVILRNVLEGERRRRTLEILKLRGTSHMKG
EYPFTITDHGINIFP
Ligand information
Ligand ID
AGS
InChI
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKey
NLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01
O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
Formula
C10 H16 N5 O12 P3 S
Name
PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBL
CHEMBL131890
DrugBank
DB02930
ZINC
ZINC000008295128
PDB chain
4tl8 Chain B Residue 303 [
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Receptor-Ligand Complex Structure
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PDB
4tl8
Atomic-scale origins of slowness in the cyanobacterial circadian clock
Resolution
1.859 Å
Binding residue
(original residue number in PDB)
S48 G49 T50 G51 K52 T53 L54 S89 F90 I239 T240
Binding residue
(residue number reindexed from 1)
S33 G34 T35 G36 K37 T38 L39 S74 F75 I206 T207
Annotation score
4
Enzymatic activity
Enzyme Commision number
2.7.11.1
: non-specific serine/threonine protein kinase.
3.6.4.-
Gene Ontology
Molecular Function
GO:0005524
ATP binding
View graph for
Molecular Function
External links
PDB
RCSB:4tl8
,
PDBe:4tl8
,
PDBj:4tl8
PDBsum
4tl8
PubMed
26113637
UniProt
Q79PF4
|KAIC_SYNE7 Circadian clock oscillator protein KaiC (Gene Name=kaiC)
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