Structure of PDB 5lmz Chain B Binding Site BS01

Receptor Information
>5lmz Chain B (length=282) Species: 1400207 (Streptomyces sp. MA37) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPIIAFMSDLGTTDDSVAQCKGLMHSICPGVTVVDVCHSMTPWDVEEGAR
YIVDLPRFFPEGTVFATTTYPATGTTTRSVAVRIRQAAQWAGSGDGFERA
DGSYIYIAPNNGLLTTVLEEHGYIEAYEVTSTKVIPANPEPTFYSREMVA
IPSAHLAAGFPLAEVGRRLDDSEIVRFHRPAVEIALSGVVTAIDHPFGNI
WTNIHRTDLEKAGIGQGKHLKIILDDVLPFEAPLTPTFADAGAIGNIAFY
LNSRGYLSLARNAASLAYPYNLKAGLKVRVEA
Ligand information
Ligand ID1DA
InChIInChI=1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1
InChIKeyNVUDDRWKCUAERS-PNHWDRBUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ccnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
ACDLabs 10.04n2c1c(N)ccnc1n(c2)C3OC(C(O)C3O)CO
OpenEye OEToolkits 1.5.0c1cnc2c(c1N)ncn2C3C(C(C(O3)CO)O)O
OpenEye OEToolkits 1.5.0c1cnc2c(c1N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
CACTVS 3.341Nc1ccnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
FormulaC11 H14 N4 O4
Name1-DEAZA-ADENOSINE
ChEMBLCHEMBL115824
DrugBankDB04218
ZINCZINC000003814313
PDB chain5lmz Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lmz Identification of fluorinases from Streptomyces sp MA37, Norcardia brasiliensis, and Actinoplanes sp N902-109 by genome mining.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		F213 N215 F254 R277 A279
Binding residue
(residue number reindexed from 1)		F197 N199 F238 R261 A263
Annotation score3
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:5lmz, PDBe:5lmz, PDBj:5lmz
PDBsum5lmz
PubMed24449539
UniProtW0W999|FLA_STRSQ Fluorinase (Gene Name=flA1)

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