Structure of PDB 5tk9 Chain A Binding Site BS02

Receptor Information
>5tk9 Chain A (length=191) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSLLDIIYQLRQVPRWDGSFQFEKEDVSQHSFSVIAISHILCELKETLEG
KKINKEKLLLYALYHDVTEVVSTHIISPVKKNSILKDPFNAFREQIKNSL
FDNLPITLSDTLSTILNNNDLEIQEIVEHADHVDAYCKSCIEVHRGNKDF
ISIQRSLGDKLDNLTKEYPYLKEFQNLFLKDFPLENKNYRY
Ligand information
Ligand ID7D7
InChIInChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(2-17)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,10-/m1/s1
InChIKeyLMJVXGOFWKVXAW-OXOINMOOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](O3)CO)CO)N
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3C(C(O3)CO)CO)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]3CO
ACDLabs 12.01O1C(C(C1CO)CO)n2c3c(nc2)c(N)ncn3
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]3CO
FormulaC10 H13 N5 O3
Name[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)oxetane-2,3-diyl]dimethanol;
OXETANOCIN
ChEMBLCHEMBL116430
DrugBank
ZINC
PDB chain5tk9 Chain A Residue 202 [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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PDB5tk9 An HD domain phosphohydrolase active site tailored for oxetanocin-A biosynthesis.
Resolution1.843 Å
Binding residue
(original residue number in PDB)		R16 W17 H75 I77 S78 P79
Binding residue
(residue number reindexed from 1)		R15 W16 H74 I76 S77 P78
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5tk9, PDBe:5tk9, PDBj:5tk9
PDBsum5tk9
PubMed27849620
UniProtO24769

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