Structure of PDB 2c2w Chain B Binding Site BS02

Receptor Information
>2c2w 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 ID5CD
InChIInChI=1S/C10H12ClN5O3/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
InChIKeyIYSNPOMTKFZDHZ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CCl)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCl)O)O)N
ACDLabs 10.04ClCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CCl)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCl)[C@@H](O)[C@H]3O
FormulaC10 H12 Cl N5 O3
Name5'-CHLORO-5'-DEOXYADENOSINE
ChEMBLCHEMBL404658
DrugBank
ZINCZINC000012958365
PDB chain2c2w Chain B 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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PDB2c2w The fluorinase from Streptomyces cattleya is also a chlorinase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D16 W50 Y77 P78 T155 F156
Binding residue
(residue number reindexed from 1)		D9 W43 Y70 P71 T148 F149
Annotation score3
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:2c2w, PDBe:2c2w, PDBj:2c2w
PDBsum2c2w
PubMed16370017
UniProtQ70GK9|FLA_STRCT Fluorinase (Gene Name=flA)

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