Structure of PDB 6yca Chain B Binding Site BS01

Receptor Information
>6yca Chain B (length=389) Species: 36809 (Mycobacteroides abscessus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDIRFLQSRAEHERAFTVFWRAMVGLPAVAADELLELGRYLGAFVQGELI
GGADSYTSWLTVPGGSRVPHAAVTHIGVLPTHTRRGILTALVTRQLTDIA
GRGEIVASLRASEAVIYRRFGYGIATSSATYRIQRRRAAPLRPIDTGAIA
LLDAAASPEGLAAIYERAAWTGSVARPPQWWRLHELFDAADPVKPYVVTH
PDGYVRYRPQDTAEWFSSSARTISVDDLVAHSDEAYRALVGHLLDLDLVD
VIELGPRPIDDPLPHLVTDPRAVAVAGIRDETWLRLVDVEAALAARTYTD
GAPVVIEVQDTLLPHNAARFSVSSDKVRRTQHTPDISVDVAALGSVYLGG
NTWTRLERAGLVSAQSPGAIRAADALFSTGTQPFAGTNF
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 chain6yca Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yca Structural analysis of the N-acetyltransferase Eis1 from Mycobacterium abscessus reveals the molecular determinants of its incapacity to modify aminoglycosides.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		A45 M46 I102 V104 T109 R110 G112 L114 T115 R136 S138 E139 V141 Y143 R145
Binding residue
(residue number reindexed from 1)		A22 M23 I76 V78 T83 R84 G86 L88 T89 R110 S112 E113 V115 Y117 R119
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0008080 N-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0034069 aminoglycoside N-acetyltransferase activity
Biological Process
GO:0030649 aminoglycoside antibiotic catabolic process
Cellular Component
GO:0005576 extracellular region
GO:0044161 host cell cytoplasmic vesicle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6yca, PDBe:6yca, PDBj:6yca
PDBsum6yca
PubMed32860271
UniProtA0A418LDP6

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