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Structure of PDB 5fiu Chain A Binding Site BS02

Receptor Information
>5fiu Chain A (length=291) Species: 29303 (Streptantibioticus cattleyicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPIIAFMSDLGTTDDSVAQCKGLMYSICPDVTVVDVCHSMTPWDVEEGAR
YIVDLPRFFPEGTVFATTTYPATGTTTRSVAVRIKQAAKGGARGQWAGSG
AGFERAEGSYIYIAPNNGLLTTVLEEHGYLEAYEVTSPKVIPEQPEPTFY
SREMVAIPSAHLAAGFPLSEVGRPLEDHEIVRFNRPAVEQDGEALVGVVS
AIDHPFGNVWTNIHRTDLEKAGIGYGARLRLTLDGVLPFEAPLTPTFADA
GEIGNIAIYLNSRGYLSIARNAASLAYPYHLKEGMSARVEA
Ligand information
Ligand IDY3J
InChIInChI=1S/C10H11F2N5O3/c11-7(12)6-4(18)5(19)10(20-6)17-2-16-3-8(13)14-1-15-9(3)17/h1-2,4-7,10,18-19H,(H2,13,14,15)/t4-,5-,6-,10+/m0/s1
InChIKeyYQLJSFYLQCBEKY-AVGUDYQDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(F)F)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C(F)F)[C@@H](O)[C@@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]([C@H](O3)C(F)F)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](C(F)F)[CH](O)[CH]3O
FormulaC10 H11 F2 N5 O3
Name5,5-DIFLUOROMETHYL ADENOSINE
ChEMBL
DrugBank
ZINCZINC000078038700
PDB chain5fiu Chain B Residue 1299 [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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PDB5fiu Exploration of a Potential Difluoromethyl-Nucleoside Substrate with the Fluorinase Enzyme.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		F213 N215 F254 R277 A279
Binding residue
(residue number reindexed from 1)		F206 N208 F247 R270 A272
Annotation score3
Binding affinityMOAD: Ka=2710000M^-1
Enzymatic activity
Enzyme Commision number 2.5.1.63: adenosyl-fluoride synthase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0033846 adenosyl-fluoride synthase activity

View graph for
Molecular Function
External links
PDB RCSB:5fiu, PDBe:5fiu, PDBj:5fiu
PDBsum5fiu
PubMed26642178
UniProtQ70GK9|FLA_STRCT Fluorinase (Gene Name=flA)

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