Structure of PDB 7m3h Chain A Binding Site BS01

Receptor Information
>7m3h Chain A (length=409) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFYQMSPEERLASLLNEGQISADTKKEFENTALSSQIANHMIENQISETE
VPMGVGLHLTVDETDYLVPMATEEPSVIAALSNGAKIAQGFKTVNQQRLM
RGQIVFYDVADPESLIDKLQVREAEIFQQAELSYPSIVKRGGGLRDLQYR
AFDESFVSVDFLVDVKDAMGANIVNAMLEGVAELFREWFAEQKILFSILS
NYATESVVTMKTAIPVSRLSKGSNGREIAEKIVLASRYASLDPYRAVTHN
KGIMNGIEAVVLATGNDTRAVSASCHAFAVKEGRYQGLTSWTLDGEQLIG
EISVPLALATVGGATKVLPKSQAAADLLAVTDAKELSRVVAAVGLAQNLA
ALRALVSEGIQKGHMALQARSLAMTVGATGKEVEAVAQQLKRQKTMNQDR
ALAILNDLR
Ligand information
Ligand IDYPV
InChIInChI=1S/C17H19NO5S/c1-2-3-4-12-5-7-13(8-6-12)18-24(22,23)14-9-10-16(19)15(11-14)17(20)21/h5-11,18-19H,2-4H2,1H3,(H,20,21)
InChIKeyAJISVEXLPBAKLT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCc1ccc(cc1)NS(=O)(=O)c2ccc(c(c2)C(=O)O)O
CACTVS 3.385CCCCc1ccc(N[S](=O)(=O)c2ccc(O)c(c2)C(O)=O)cc1
ACDLabs 12.01Oc1ccc(cc1C(=O)O)S(=O)(=O)Nc1ccc(CCCC)cc1
FormulaC17 H19 N O5 S
Name5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
ChEMBL
DrugBank
ZINCZINC000002685254
PDB chain7m3h Chain A Residue 501 [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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PDB7m3h Targeting Enterococcus faecalis HMG-CoA reductase with a novel non-statin inhibitor
Resolution1.27 Å
Binding residue
(original residue number in PDB)		A92 N95 R257 N267 Q359 A363 I372 H376
Binding residue
(residue number reindexed from 1)		A80 N83 R245 N255 Q347 A351 I360 H364
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.9: acetyl-CoA C-acetyltransferase.
Gene Ontology
Molecular Function
GO:0004420 hydroxymethylglutaryl-CoA reductase (NADPH) activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
Biological Process
GO:0015936 coenzyme A metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7m3h, PDBe:7m3h, PDBj:7m3h
PDBsum7m3h
PubMed
UniProtA0A4U3MLJ4

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