Structure of PDB 5us1 Chain E Binding Site BS02

Receptor Information
>5us1 Chain E (length=184) Species: 588 (Providencia stuartii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMGSMGIEYRSLHTSQLTLSEKEALYDLLIEGFEGDFSHDDFAHTLGG
MHVMAFDQQKLVGHVAIIQRHMALDNTPISVGYVEAMVVEQSYRRQGIGR
QLMLQTNKIIASCYQLGLLSASDDGQKLYHSVGWQIWKGKLFELKQGSYI
RSIEEEGGVMGWKADGEVDFTASLYCDFRGGDQW
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain5us1 Chain E 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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PDB5us1 Plazomicin Retains Antibiotic Activity against Most Aminoglycoside Modifying Enzymes.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		F29 M81 V83 R88 R89 G91 G93 R94 S116 K121 Y123
Binding residue
(residue number reindexed from 1)		F35 M87 V89 R94 R95 G97 G99 R100 S122 K127 Y129
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.59: gentamicin 2'-N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0047921 aminoglycoside 2'-N-acetyltransferase activity
Biological Process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5us1, PDBe:5us1, PDBj:5us1
PDBsum5us1
PubMed29634241
UniProtQ52424|AAC2_PROST Aminoglycoside 2'-N-acetyltransferase (Gene Name=aac)

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