Structure of PDB 1ysl Chain B Binding Site BS01

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 IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(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)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain1ysl Chain B Residue 601 [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)		D29 G31 K32 G36 Y143 G148 G149 S201 P235 Y236 M239 K242
Binding residue
(residue number reindexed from 1)		D29 G31 K32 G36 Y143 G148 G149 S201 P235 Y236 M239 K242
Annotation score3
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

View graph for
Molecular Function
View graph for
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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