Structure of PDB 6xxq Chain B Binding Site BS02

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 IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(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)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6xxq Chain B Residue 303 [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)		G34 S35 S45 D46 D48 D129 I132 M133 Q136 R190 M191 T194 I200 K203 Y229
Binding residue
(residue number reindexed from 1)		G28 S29 S39 D40 D42 D123 I126 M127 Q130 R184 M185 T188 I194 K197 Y223
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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