Structure of PDB 5b6i Chain B Binding Site BS02

Receptor Information
>5b6i Chain B (length=285) Species: 1400207 (Streptomyces sp. MA37) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPIIAFMSDLGTTDDSVAQCKGLMHSICPGVTVVDVCHSMTPWDVEEGAR
YIVDLPRFFPEGTVFATTTYPATGTTTRSVAVRIRQAAWAGSGDGFERAD
GSYIYIAPNNGLLTTVLEEHGYIEAYEVTSTKVIPANPEPTFYSREMVAI
PSAHLAAGFPLAEVGRRLDDSEIVRFHRPAVEISGEALSGVVTAIDHPFG
NIWTNIHRTDLEKAGIGQGKHLKIILDDVLPFEAPLTPTFADAGAIGNIA
FYLNSRGYLSLARNAASLAYPYNLKAGLKVRVEAR
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain5b6i Chain B Residue 302 [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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PDB5b6i Directed Evolution of a Fluorinase for Improved Fluorination Efficiency with a Non-native Substrate
Resolution1.95 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 T141 F142 S144
Annotation score5
Enzymatic activity
Enzyme Commision number 2.5.1.63: adenosyl-fluoride synthase.
2.5.1.94: adenosyl-chloride synthase.
3.13.2.3: (R)-S-adenosyl-L-methionine hydrolase (adenosine-forming).
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016787 hydrolase activity
GO:0033846 adenosyl-fluoride synthase activity

View graph for
Molecular Function
External links
PDB RCSB:5b6i, PDBe:5b6i, PDBj:5b6i
PDBsum5b6i
PubMed27739177
UniProtW0W999|FLA_STRSQ Fluorinase (Gene Name=flA1)

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