Structure of PDB 6ftf Chain B Binding Site BS01

Receptor Information
>6ftf Chain B (length=291) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIDPEKAKLYQAPYFEKSEDEMNLITKLLTHNVLFSFLNTKDIKVVAGAM
QRATFKHDDCIMEAGQTTCNKLYIIQSGHADIIKEGQKVYLKTEGTAVGE
LELMYDTPVVATVKVCTDELIAWVLDRDTYRNLVMGTAIRRRETYIQFLA
NVPFLGGLDSYEKLQLADALSSEEFSPGEYIIHYGEEGEWLYIIMEGTVE
VIGRDADGEPTKVCEFTQGDHIGELEFLNNHRTVADVVATTHVITAKLNR
RHFEMCLGPVIDVLKRCADDPKYEYYQNVLKTGAAQPSYVD
Ligand information
Ligand ID7CI
InChIInChI=1S/C12H12N4O5/c13-1-5-2-16(10-7(5)11(20)15-4-14-10)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,3H2,(H,14,15,20)/t6-,8-,9-,12-/m1/s1
InChIKeySKDKFLFSBDYEDO-WOUKDFQISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O)C#N
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#N)c3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.6c1c(c2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O)C#N
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#N)c3C(=O)NC=Nc23
FormulaC12 H12 N4 O5
Name7-cyano-7-deazainosine
ChEMBLCHEMBL3799761
DrugBank
ZINC
PDB chain6ftf Chain B Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ftf Nucleoside analogue activators of cyclic AMP-independent protein kinase A of Trypanosoma.
Resolution1.09152 Å
Binding residue
(original residue number in PDB)		V411 V423 F426 I432 G433 L435 E436 V444 A445 K482 Y483 Y485 Y486
Binding residue
(residue number reindexed from 1)		V201 V213 F216 I222 G223 L225 E226 V234 A235 K272 Y273 Y275 Y276
Annotation score1
Binding affinityMOAD: Kd=57nM
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:6ftf, PDBe:6ftf, PDBj:6ftf
PDBsum6ftf
PubMed30926779
UniProtQ4DSV5

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