Structure of PDB 6xxq Chain B Binding Site BS03

Receptor Information
>6xxq Chain B (length=248) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTYEQINKVKKILRKHLKNNLIGTYMFGSGVESGLKPNSDLDFLVVVSEP
LTDQSKEILIQKIRPISKKIGDKSNLRYIELTIIIQQEMVPWNHPPKQEF
IYGEWLQELYEQGYIPQKELNSDLTIMLYQAKRKNKRIYGNYDLEELLPD
IPFSDVRRAIMDSSEELIDNYQDDETNSILTLCRMILTMDTGKIIPKDIA
GNAVAESSPLEHRERILLAVRSYLGENIEWTNENVNLTINYLNNRLKK
Ligand information
Ligand IDSCM
InChIInChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
InChIKeyUNFWWIHTNXNPBV-WXKVUWSESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O
OpenEye OEToolkits 1.5.0CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O
OpenEye OEToolkits 1.5.0C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O
CACTVS 3.341CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH](O[CH](C)CC3=O)O[CH]2[CH]1O
ACDLabs 10.04O=C1C2(OC3C(NC)C(O)C(NC)C(O)C3OC2OC(C1)C)O
FormulaC14 H24 N2 O7
NameSPECTINOMYCIN;
ACTINOSPECTACIN;
ESPECTINOMICINA;
CHX-3101
ChEMBLCHEMBL1167
DrugBankDB00919
ZINCZINC000053006806
PDB chain6xxq Chain B Residue 304 [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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PDB6xxq Structural Recognition of Spectinomycin by Resistance Enzyme ANT(9) from Enterococcus faecalis.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		E86 W111 D180 N183
Binding residue
(residue number reindexed from 1)		E80 W105 D174 N177
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.7.47: streptomycin 3''-adenylyltransferase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0009012 aminoglycoside 3''-adenylyltransferase activity
GO:0016779 nucleotidyltransferase activity
Biological Process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6xxq, PDBe:6xxq, PDBj:6xxq
PDBsum6xxq
PubMed32253216
UniProtQ07448|S9AD_ENTFL Spectinomycin 9-adenylyltransferase (Gene Name=spc)

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