Structure of PDB 5g4a Chain A Binding Site BS03

Receptor Information
>5g4a Chain A (length=261) Species: 28901 (Salmonella enterica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLSIPPSIQCQTEAACRLITRVTGDTLRAIHLYGSAVAGGLKPNSDIDLL
VTICQPLTEAQRATLMQELLALSSPPGASAEKRALEVTVVLYSQLVPWCF
PPSREMQFGEWLREDICQGIYEPAQQDWDMVLLITQILETSIPLKGERAE
RLFTPAPAAQLLKALRYPLDLWQSTADVQGDEYHIVLTLARIWYTLSTGR
FTSKDAAADWLLPQLPEDYAATLRAAQREYLGLEQQDWHILLPAVVRFVD
FAKAHIPTQFT
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 chain5g4a Chain A Residue 3265 [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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PDB5g4a Structural mechanism of AadA, a dual-specificity aminoglycoside adenylyltransferase fromSalmonella enterica.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S36 S46 D47 D49 D130 L133 Q137 R192 I193 T196 F202 K205 Y231
Binding residue
(residue number reindexed from 1)		S35 S45 D46 D48 D129 L132 Q136 R191 I192 T195 F201 K204 Y230
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
GO:0046872 metal ion binding
GO:0070566 adenylyltransferase activity
Biological Process
GO:0046677 response to antibiotic

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Molecular Function
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Biological Process
External links
PDB RCSB:5g4a, PDBe:5g4a, PDBj:5g4a
PDBsum5g4a
PubMed29871922
UniProtQ8ZPX9|S3AD_SALTY Aminoglycoside (3'') (9) adenylyltransferase (Gene Name=aadA)

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