Structure of PDB 4f6v Chain A Binding Site BS01

Receptor Information
>4f6v 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 IDZYM
InChIInChI=1S/C19H19NO5/c21-17(19(23)24)13-18(22)20-11-5-7-14-6-4-10-16(12-14)25-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,20,22)(H,23,24)
InChIKeySJGQLSMZNBWNEL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)Oc2cccc(c2)CCCNC(=O)CC(=O)C(=O)O
ACDLabs 12.01O=C(O)C(=O)CC(=O)NCCCc2cc(Oc1ccccc1)ccc2
CACTVS 3.370OC(=O)C(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
FormulaC19 H19 N O5
Name2,4-dioxo-4-{[3-(3-phenoxyphenyl)propyl]amino}butanoic acid
ChEMBL
DrugBank
ZINCZINC000084669313
PDB chain4f6v 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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PDB4f6v HIV-1 Integrase Inhibitor-Inspired Antibacterials Targeting Isoprenoid Biosynthesis.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F22 Y41 C44 R45 D48 V133 V137 N168
Binding residue
(residue number reindexed from 1)		F22 Y41 C44 R45 D48 V130 V134 N165
Annotation score1
Binding affinityMOAD: ic50=24uM
PDBbind-CN: -logKd/Ki=5.80,IC50=1.6uM
BindingDB: IC50=24000nM,Ki=250nM
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:4f6v, PDBe:4f6v, PDBj:4f6v
PDBsum4f6v
PubMed22662288
UniProtA9JQL9|CRTM_STAAU 4,4'-diapophytoene synthase (Gene Name=crtM)

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