Structure of PDB 1txt Chain C Binding Site BS01

Receptor Information
>1txt Chain C (length=387) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIGIDKINFYVPKYYVDMAKLAEARQVDPNKFLIGIGQTEMAVSPVNQDI
VSMGANAAKDIITDEDKKKIGMVIVATESAVDAAKAAAVQIHNLLGIQPF
ARCFEMKEACYAATPAIQLAKDYLATRPNEKVLVIATDTARYGLNSGGEP
TQGAGAVAMVIAHNPSILALNEDAVAYTEDVYDFWRPTGHKYPLVDGALS
KDAYIRSFQQSWNEYAKRQGKSLADFASLCFHVPFTKMGKKALESIIDNA
DETTQERLRSGYEDAVDYNRYVGNIYTGSLYLSLISLLENRDLQAGETIG
LFSYGSGSVVEFYSATLVEGYKDHLDQAAHKALLNNRTEVSVDAYETFFK
RFDDVEFDEEQDAVHEDRHIFYLSNIENNVREYHRPE
Ligand information
Ligand IDCAA
InChIInChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
InChIKeyOJFDKHTZOUZBOS-CITAKDKDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)CC(=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
CACTVS 3.341CC(=O)CC(=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)CC(=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
OpenEye OEToolkits 1.5.0CC(=O)CC(=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
ACDLabs 10.04O=C(C)CC(=O)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
FormulaC25 H40 N7 O18 P3 S
NameACETOACETYL-COENZYME A
ChEMBL
DrugBankDB03059
ZINCZINC000096014521
PDB chain1txt Chain C Residue 7866 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1txt Staphylococcus aureus 3-hydroxy-3-methylglutaryl-CoA synthase: crystal structure and mechanism
Resolution2.501 Å
Binding residue
(original residue number in PDB)		D29 N31 K32 G36 A111 Y143 G148 T152 F185 S201 P235 F236 M239 K242
Binding residue
(residue number reindexed from 1)		D28 N30 K31 G35 A110 Y142 G147 T151 F184 S200 P234 F235 M238 K241
Annotation score4
Enzymatic activity
Enzyme Commision number 4.1.3.5: Transferred entry: 2.3.3.10.
Gene Ontology
Molecular Function
GO:0004421 hydroxymethylglutaryl-CoA synthase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0006084 acetyl-CoA metabolic process
GO:0010142 farnesyl diphosphate biosynthetic process, mevalonate pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1txt, PDBe:1txt, PDBj:1txt
PDBsum1txt
PubMed15292254
UniProtQ9FD87

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