Structure of PDB 4ea1 Chain A Binding Site BS01

Receptor Information
>4ea1 Chain A (length=280) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDS
IDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSF
YNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHETHQTY
DVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVYQNGV
NNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIEILDE
VRQANYTLHERVFVEKRKKAKLFHEINSKY
Ligand information
Ligand ID3RX
InChIInChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+/t18-,19+,20-,21+,22-
InChIKeyJFIBVDBTCDTBRH-QMMKEILMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3
OpenEye OEToolkits 1.7.2CC(=CCC/C(=C/CNCCNC1C2CC3CC(C2)CC1C3)/C)C
OpenEye OEToolkits 1.7.2CC(=CCCC(=CCNCCNC1C2CC3CC(C2)CC1C3)C)C
ACDLabs 12.01C(=C\CCC(=C\CNCCNC3C1CC2CC3CC(C1)C2)\C)(\C)C
CACTVS 3.370CC(C)=CCCC(/C)=C/CNCCNC1C2CC3CC(C2)CC1C3
FormulaC22 H38 N2
NameN-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine
ChEMBL
DrugBank
ZINC
PDB chain4ea1 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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PDB4ea1 Head-to-Head Prenyl Tranferases: Anti-Infective Drug Targets.
Resolution2.46 Å
Binding residue
(original residue number in PDB)		D48 V111 Y129 V133 Q165
Binding residue
(residue number reindexed from 1)		D48 V107 Y125 V129 Q161
Annotation score1
Binding affinityMOAD: Ki=0.36uM
PDBbind-CN: -logKd/Ki=6.44,Ki=0.36uM
BindingDB: IC50=100000nM,Ki=360nM
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:4ea1, PDBe:4ea1, PDBj:4ea1
PDBsum4ea1
PubMed22486710
UniProtA9JQL9|CRTM_STAAU 4,4'-diapophytoene synthase (Gene Name=crtM)

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