Structure of PDB 3acx Chain A Binding Site BS01

Receptor Information
>3acx Chain A (length=284) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDS
IDVYGDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIA
FQSFYNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHET
HQTYDVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVY
QNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIE
ILDEVRQANYTLHERVFVEKRKKAKLFHEINSKY
Ligand information
Ligand ID673
InChIInChI=1S/C21H27NO/c1-4-9-20-16-19(18-10-6-5-7-11-18)12-13-21(20)23-15-8-14-22-17(2)3/h4-7,10-13,16-17,22H,1,8-9,14-15H2,2-3H3
InChIKeyCKIDETHAWPUGOQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352
OpenEye OEToolkits 1.7.0		CC(C)NCCCOc1ccc(cc1CC=C)c2ccccc2
FormulaC21 H27 N O
NameN-(1-methylethyl)-3-[(3-prop-2-en-1-ylbiphenyl-4-yl)oxy]propan-1-amine
ChEMBLCHEMBL131973
DrugBank
ZINCZINC000013743796
PDB chain3acx Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3acx Mechanism of action and inhibition of dehydrosqualene synthase
Resolution1.31 Å
Binding residue
(original residue number in PDB)		H18 F22 F26 Y41 A134 V137 G138 L141 L145 A157 L160 G161
Binding residue
(residue number reindexed from 1)		H18 F22 F26 Y41 A134 V137 G138 L141 L145 A157 L160 G161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.70,Ki=2uM
Enzymatic activity
Enzyme Commision number 2.5.1.96: 4,4'-diapophytoene synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004311 farnesyltranstransferase activity
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0016767 geranylgeranyl-diphosphate geranylgeranyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic process
GO:0016117 carotenoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3acx, PDBe:3acx, PDBj:3acx
PDBsum3acx
PubMed21098670
UniProtA9JQL9|CRTM_STAAU 4,4'-diapophytoene synthase (Gene Name=crtM)

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