Structure of PDB 6rft Chain E Binding Site BS01

Receptor Information
>6rft Chain E (length=406) 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
LQKESGKVRFVLHYESDGTASGFAIYRPKPGWPNAELHVQEVLGTNPRSY
ARTWRYLLDMDLVRKIKYHGASVQEELRYLVANHPSLECVVSDAIQVRLV
DIPRALAQRRYAADVDVVLEVTDDFLPENSGRYRLRGGLDHASCEITTDD
ADIALTVRDLGSVYMGGVSLQVLASAGLVTELRAGAVQRAATAFGWPVAP
SAPDDF
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 E Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6rft Crystal structure of the aminoglycosides N-acetyltransferase Eis2 from Mycobacterium abscessus.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V25 V85 R91 G93 L95 T96 E120 L122 I123 R126
Binding residue
(residue number reindexed from 1)		V24 V84 R90 G92 L94 T95 E119 L121 I122 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

[Back to BioLiP]