Structure of PDB 1rqr Chain B Binding Site BS01

Receptor Information
>1rqr 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 ID5FD
InChIInChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
InChIKeyQPVLKMICBYRPSX-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CF)O)O)N
ACDLabs 12.01Nc1ncnc2c1ncn2C1OC(CF)C(O)C1O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CF)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CF)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CF)[C@@H](O)[C@H]3O
FormulaC10 H12 F N5 O3
Name5'-FLUORO-5'-DEOXYADENOSINE
ChEMBLCHEMBL1212979
DrugBankDB03716
ZINCZINC000005941240
PDB chain1rqr Chain A Residue 500 [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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PDB1rqr Crystal structure and mechanism of a bacterial fluorinating enzyme
Resolution2.67 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 score5
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:1rqr, PDBe:1rqr, PDBj:1rqr
PDBsum1rqr
PubMed14765200
UniProtQ70GK9|FLA_STRCT Fluorinase (Gene Name=flA)

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