Structure of PDB 6x3c Chain A Binding Site BS02

Receptor Information
>6x3c Chain A (length=207) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HGPDPENILPIKGNRNLQFIKPTITNENILVGEYSYYDSKRGESFEDQVL
YHYEVIGDKLIIGRFCSIGPGTTFIMNGANHRMDGSTYPFHLFRMGWEKY
MPSLKDLPLKGDIEIGNDVWIGRDVTIMPGVKIGDGAIIAAEAVVTKNVA
PYSIVGGNPLKFIRKRFSDGVIEEWLALQWWNLDMKIINENLPFIINGDI
EMLKRKR
Ligand information
Ligand IDO7S
InChIInChI=1S/C30H40FN3O6/c1-5-8-21-11-12-26(36)32-13-6-9-20(4)15-23(35)16-22(31)17-27-33-24(18-39-27)29(37)34-14-7-10-25(34)30(38)40-28(21)19(2)3/h5-6,9,11-12,15,18-19,21-23,25,28,35H,1,7-8,10,13-14,16-17H2,2-4H3,(H,32,36)/b9-6+,12-11+,20-15+/t21-,22-,23-,25-,28-/m1/s1
InChIKeyGWIAEMBAGQHJHW-CLECSTCYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C/C/1=C\[C@H](C[C@H](Cc2nc(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]([C@@H](/C=C/C(=O)NC\C=C1)CC=C)C(C)C)F)O
CACTVS 3.385CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1CC=C)n3
CACTVS 3.385CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(C[CH](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1CC=C)n3
ACDLabs 12.01C2(CC(Cc1nc(co1)C(N3C(C(OC(C(C)C)C(C=CC(=O)NCC=CC(=C2)C)C/C=C)=O)CCC3)=O)F)O
OpenEye OEToolkits 2.0.7CC1=CC(CC(Cc2nc(co2)C(=O)N3CCCC3C(=O)OC(C(C=CC(=O)NCC=C1)CC=C)C(C)C)F)O
FormulaC30 H40 F N3 O6
Name(3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione
ChEMBL
DrugBank
ZINC
PDB chain6x3c Chain A 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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PDB6x3c Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		Y59 G84 N86 H87 H97 L98 M107 P108 L110
Binding residue
(residue number reindexed from 1)		Y53 G78 N80 H81 H91 L92 M101 P102 L104
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6x3c, PDBe:6x3c, PDBj:6x3c
PDBsum6x3c
PubMed32968273
UniProtP26839|VATA_STAAU Virginiamycin A acetyltransferase (Gene Name=vat)

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