Structure of PDB 6flo Chain B Binding Site BS02

Receptor Information
>6flo Chain B (length=272) Species: 185431 (Trypanosoma brucei brucei TREU927) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YVAPYFEKSEDETALILKLLTYNVLFSFLDSRDLMTVAGAMWRVEFKQDD
CIMEAGQTTCDKLYIIQDGKADIIKEGQKVYLKVEGTAVGELELMYQTPT
VATVKVCTPELIAWALDRDTYRHLVMGSAIRRRETYIQFLTNIPFLSGLD
NYEKLQLADALSSDEFEPGDYIIRYGEEGEWLYIILEGSVDVVGRDDDGN
EKHVWEFGKGDHVGELEFLNNHANVADVVAKTHVVTAKLNRRHFEMCLGP
VIDVLKRTSQQPNYEYYQSKLK
Ligand information
Ligand IDNOS
InChIInChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
InChIKeyUGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.6c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O
OpenEye OEToolkits 2.0.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O
FormulaC10 H12 N4 O5
NameINOSINE
ChEMBLCHEMBL1556
DrugBankDB04335
ZINCZINC000008855117
PDB chain6flo Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6flo Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma brucei at 2.1 Angstrom resolution
Resolution2.13869 Å
Binding residue
(original residue number in PDB)		V410 V422 V431 G432 L434 E435 A444 N481 Y482 Y484 Y485
Binding residue
(residue number reindexed from 1)		V192 V204 V213 G214 L216 E217 A226 N263 Y264 Y266 Y267
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008603 cAMP-dependent protein kinase regulator activity
Biological Process
GO:0001932 regulation of protein phosphorylation
Cellular Component
GO:0005952 cAMP-dependent protein kinase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6flo, PDBe:6flo, PDBj:6flo
PDBsum6flo
PubMed38517938
UniProtQ9GU80

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