Structure of PDB 5b6i Chain B Binding Site BS01

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 IDMET
InChIInChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyFFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CSCC[CH](N)C(O)=O
OpenEye OEToolkits 1.5.0CSCCC(C(=O)O)N
CACTVS 3.341CSCC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0CSCC[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CCSC
FormulaC5 H11 N O2 S
NameMETHIONINE
ChEMBLCHEMBL42336
DrugBankDB00134
ZINCZINC000001532529
PDB chain5b6i Chain B Residue 301 [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)		S23 T155
Binding residue
(residue number reindexed from 1)		S16 T141
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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