Structure of PDB 4f6x Chain A Binding Site BS01

Receptor Information
>4f6x Chain A (length=281) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDS
IDDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQS
FYNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHETHQT
YDVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVYQNG
VNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIEILD
EVRQANYTLHERVFVEKRKKAKLFHEINSKY
Ligand information
Ligand IDZYL
InChIInChI=1S/C19H23NO5/c1-2-3-4-5-11-25-15-8-6-7-14(12-15)13-20-10-9-16(21)17(18(20)22)19(23)24/h6-10,12,21H,2-5,11,13H2,1H3,(H,23,24)
InChIKeyIEFKPWNGVIDYEA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C1=C(O)C=CN(C1=O)Cc2cc(OCCCCCC)ccc2
OpenEye OEToolkits 1.7.6CCCCCCOc1cccc(c1)CN2C=CC(=C(C2=O)C(=O)O)O
CACTVS 3.370CCCCCCOc1cccc(CN2C=CC(=C(C(O)=O)C2=O)O)c1
FormulaC19 H23 N O5
Name1-[3-(hexyloxy)benzyl]-4-hydroxy-2-oxo-1,2-dihydropyridine-3-carboxylic acid
ChEMBLCHEMBL2063256
DrugBank
ZINCZINC000084669316
PDB chain4f6x Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4f6x HIV-1 Integrase Inhibitor-Inspired Antibacterials Targeting Isoprenoid Biosynthesis.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		H18 F22 A134 V137 L164 Q165 N168 F233 Y248
Binding residue
(residue number reindexed from 1)		H18 F22 A131 V134 L161 Q162 N165 F230 Y245
Annotation score1
Binding affinityMOAD: ic50=45.3uM
PDBbind-CN: -logKd/Ki=5.09,IC50=8.2uM
BindingDB: IC50=45300nM,Ki=450nM
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:4f6x, PDBe:4f6x, PDBj:4f6x
PDBsum4f6x
PubMed22662288
UniProtA9JQL9|CRTM_STAAU 4,4'-diapophytoene synthase (Gene Name=crtM)

[Back to BioLiP]