Structure of PDB 4e9z Chain A Binding Site BS01

Receptor Information
>4e9z 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 ID651
InChIInChI=1S/C19H21NO/c21-19(14-20-12-10-18(19)11-13-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18,21H,10-14H2/t19-/m0/s1
InChIKeyWPCQYFUQHBLGAX-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.352O[C]1(CN2CCC1CC2)c3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2ccc(cc2)C3(CN4CCC3CC4)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2ccc(cc2)[C@]3(CN4CCC3CC4)O
CACTVS 3.352O[C@@]1(CN2CCC1CC2)c3ccc(cc3)c4ccccc4
FormulaC19 H21 N O
Name(3R)-3-biphenyl-4-yl-1-azabicyclo[2.2.2]octan-3-ol
ChEMBL
DrugBank
ZINCZINC000013556871
PDB chain4e9z Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e9z Head-to-Head Prenyl Tranferases: Anti-Infective Drug Targets.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		R45 D48 V133 A134 V137 G138 G161 Q165
Binding residue
(residue number reindexed from 1)		R45 D48 V133 A134 V137 G138 G161 Q165
Annotation score1
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:4e9z, PDBe:4e9z, PDBj:4e9z
PDBsum4e9z
PubMed22486710
UniProtA9JQL9|CRTM_STAAU 4,4'-diapophytoene synthase (Gene Name=crtM)

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