Structure of PDB 4ea2 Chain A Binding Site BS01

Receptor Information
>4ea2 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 IDRWZ
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-MDXVBTBDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(=CCC/C(=C\CNCCNC1C2CC3CC(C2)CC1C3)/C)C
CACTVS 3.370CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3
CACTVS 3.370CC(C)=CCCC(\C)=C/CNCCNC1C2CC3CC(C2)CC1C3
OpenEye OEToolkits 1.7.2CC(=CCCC(=CCNCCNC1C2CC3CC(C2)CC1C3)C)C
ACDLabs 12.01C(=C\CCC(=C/CNCCNC3C1CC2CC3CC(C1)C2)\C)(\C)C
FormulaC22 H38 N2
NameN-[(2Z)-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 chain4ea2 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

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PDB4ea2 Head-to-Head Prenyl Tranferases: Anti-Infective Drug Targets.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		F22 C44 R45 D48 V133 A134 V137 L160 L164
Binding residue
(residue number reindexed from 1)		F22 C44 R45 D48 V130 A131 V134 L157 L161
Annotation score1
Binding affinityMOAD: Ki=0.36uM
PDBbind-CN: -logKd/Ki=6.44,Ki=0.36uM
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:4ea2, PDBe:4ea2, PDBj:4ea2
PDBsum4ea2
PubMed22486710
UniProtA9JQL9|CRTM_STAAU 4,4'-diapophytoene synthase (Gene Name=crtM)

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