Structure of PDB 1ysl Chain B Binding Site BS02

Receptor Information
>1ysl Chain B (length=383) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTIGIDKISFFVPPYYIDMTALAEARNVDPGKFHIGIGQDQMAVNPISQD
IVTFAANAAEAILTKEDKEAIDMVIVGTESSIDESKAAAVVLHRLMGIQP
FARSFEIKEACYGATAGLQLAKNHVALHPDKKVLVVAADIAKYGLNSGGE
PTQGAGAVAMLVASEPRILALKEDNVMLTQDIYDFWRPTGHPYPMVDGPL
SNETYIQSFAQVWDEHKKRTGLDFADYDALAFHIPYTKMGKKALLAKISD
QTEAEQERILARYEESIIYSRRVGNLYTGSLYLGLISLLENATTLTAGNQ
IGLFSYGSGAVAEFFTGELVAGYQNHLQKETHLALLDNRTELSIAEYEAM
FAETLDTDIDQTLEDELKYSISAINNTVRSYRN
Ligand information
Ligand IDAAE
InChIInChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
InChIKeyWDJHALXBUFZDSR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)CC(=O)O
ACDLabs 10.04O=C(C)CC(=O)O
CACTVS 3.341CC(=O)CC(O)=O
FormulaC4 H6 O3
NameACETOACETIC ACID
ChEMBLCHEMBL1230762
DrugBankDB01762
ZINCZINC000000895089
PDB chain1ysl Chain B Residue 611 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ysl X-ray Crystal Structures of HMG-CoA Synthase from Enterococcus faecalis and a Complex with Its Second Substrate/Inhibitor Acetoacetyl-CoA.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		C111 H233 N275 Y277 S308
Binding residue
(residue number reindexed from 1)		C111 H233 N275 Y277 S308
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.3.10: hydroxymethylglutaryl-CoA synthase.
Gene Ontology
Molecular Function
GO:0004421 hydroxymethylglutaryl-CoA synthase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0006084 acetyl-CoA metabolic process
GO:0008299 isoprenoid biosynthetic process
GO:0010142 farnesyl diphosphate biosynthetic process, mevalonate pathway

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Molecular Function
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Biological Process
External links
PDB RCSB:1ysl, PDBe:1ysl, PDBj:1ysl
PDBsum1ysl
PubMed16245942
UniProtQ9FD71|HMGCS_ENTFL Hydroxymethylglutaryl-CoA synthase (Gene Name=mvaS)

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