Structure of PDB 6rft Chain C Binding Site BS01

Receptor Information
>6rft Chain C (length=403) Species: 36809 (Mycobacteroides abscessus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SELTLRTIADEDDYESYMASAYSVFLRDPQKDEIEVNRKFTELDRMIGFH
DGKKWVATTGAFSRHVVLPGGAVVPVAAVTAVTVSPTHRRRGLLTTMMRH
QLADIRSRGESLAMLFASEALIYGRFGYGVATESAELSGQVRELAFRPTV
DLGDGTLEEVSAETFLASAPAIYDAVIPGLPGQMSRTPEWWASWTLDSEE
LQKESGKVRFVLHYESDGTASGFAIYRPKPNAELHVQEVLGTNPRSYART
WRYLLDMDLVRKIKYHGASVQEELRYLVANHPSLECVVSDAIQVRLVDIP
RALAQRRYAADVDVVLEVTDDFLPENSGRYRLRGGLDHASCEITTDDADI
ALTVRDLGSVYMGGVSLQVLASAGLVTELRAGAVQRAATAFGWPVAPSAP
DDF
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain6rft Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6rft Crystal structure of the aminoglycosides N-acetyltransferase Eis2 from Mycobacterium abscessus.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V83 V85 R90 R91 G93 L95 T96 L116 F117 S119 E120 I123 Y124 R126
Binding residue
(residue number reindexed from 1)		V82 V84 R89 R90 G92 L94 T95 L115 F116 S118 E119 I122 Y123 R125
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0008080 N-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0034069 aminoglycoside N-acetyltransferase activity
Biological Process
GO:0030649 aminoglycoside antibiotic catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6rft, PDBe:6rft, PDBj:6rft
PDBsum6rft
PubMed31254444
UniProtA0A1M9A4M7

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