Structure of PDB 6ftf Chain B Binding Site BS02

Receptor Information

>6ftf Chain B (length=291) Species: 353153 (Trypanosoma cruzi strain CL Brener)

GIDPEKAKLYQAPYFEKSEDEMNLITKLLTHNVLFSFLNTKDIKVVAGAM
QRATFKHDDCIMEAGQTTCNKLYIIQSGHADIIKEGQKVYLKTEGTAVGE
LELMYDTPVVATVKVCTDELIAWVLDRDTYRNLVMGTAIRRRETYIQFLA
NVPFLGGLDSYEKLQLADALSSEEFSPGEYIIHYGEEGEWLYIIMEGTVE
VIGRDADGEPTKVCEFTQGDHIGELEFLNNHRTVADVVATTHVITAKLNR
RHFEMCLGPVIDVLKRCADDPKYEYYQNVLKTGAAQPSYVD

Ligand information

• Ligand ID: 7CI
• InChI: InChI=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
• InChIKey: SKDKFLFSBDYEDO-WOUKDFQISA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1c(c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O)C#N
  CACTVS 3.385: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#N)c3C(=O)NC=Nc23
  OpenEye OEToolkits 2.0.6: c1c(c2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O)C#N
  CACTVS 3.385: OC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#N)c3C(=O)NC=Nc23
• Formula: C12 H12 N4 O5
• Name: 7-cyano-7-deazainosine
• ChEMBL: CHEMBL3799761
• PDB chain: 6ftf Chain B Residue 605

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ftf Nucleoside analogue activators of cyclic AMP-independent protein kinase A of Trypanosoma.
• Resolution: 1.09152 Å
• Binding residue (original residue number in PDB): I292 K294 Y300 G309 E310 L311 E312 V320 A321 Y371
• Binding residue (residue number reindexed from 1): I82 K84 Y90 G99 E100 L101 E102 V110 A111 Y161
• Annotation score: 1
• Binding affinity: MOAD: Kd=57nM

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

External links

• PDB: RCSB:6ftf, PDBe:6ftf, PDBj:6ftf
• PDBsum: 6ftf
• PubMed: 30926779
• UniProt: Q4DSV5