Structure of PDB 5fiu Chain B Binding Site BS01

Receptor Information
>5fiu Chain B (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)		D16 W50 Y77 P78 T80 T155 F156 S158
Binding residue
(residue number reindexed from 1)		D9 W43 Y70 P71 T73 T148 F149 S151
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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