Structure of PDB 7uul Chain D Binding Site BS02

Receptor Information
>7uul Chain D (length=275) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMKTRLEQVLERYLNGREVAVWGVPTRRLLRALKPFKFHTADRVDPQYHY
VVAVTDDDLTDFLSDEQSKSFQYANDYLTFDDEGGELPFERMCFNVPVGR
QTYFGDGVVGACENGYIKSIGQFTSINGTAEIHANHQLNMTFVSDDIQNF
FNEESMAVFQEKLRKDPKHPYAYSKEPMTIGSDVYIGAHAFINASTVTSI
GDGAIIGSGAVVLENVPPFAVVVGVPARIKRYRFSKEMIETLLRVKWWDW
SIEEINENVDALISPELFMKKYGSL
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 chain7uul Chain B Residue 302 [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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PDB7uul Crystal structure of aminoglycoside resistance enzyme ApmA, complex with kanamycin B and coenzyme A
Resolution2.26 Å
Binding residue
(original residue number in PDB)		H132 N134 F190 L212 P225
Binding residue
(residue number reindexed from 1)		H133 N135 F191 L213 P226
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:7uul, PDBe:7uul, PDBj:7uul
PDBsum7uul
PubMed37973888
UniProtA0A1D0AST6

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