Structure of PDB 4q9m Chain B Binding Site BS02

Receptor Information
>4q9m Chain B (length=228) Species: 171101 (Streptococcus pneumoniae R6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVPAHIGIIMDGNGRWAKKRMQPRVFGHKAGMEALQTVTKAANKLGVKVI
TVYAFSTENWTRPDQEVKFIMNLPVEFYDNYVPELHANNVKIQMIGETDR
LPKQTFEALTKAEELTKNNTGLILNFALNYGGRAEITQALKLISQDVLDA
KINPGDITEELIGNYLFTQHLPKDLRDPDLIIRTSGELRLSNFLPWQGAY
SELYFTDTLWPDFDEAALQEAILAYNRR
Ligand information
Ligand IDFPP
InChIInChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+
InChIKeyVWFJDQUYCIWHTN-YFVJMOTDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 10.04O=P(OC/C=C(/CC\C=C(/C)CC\C=C(/C)C)C)(OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC(=CCC/C(=C/CC/C(=C/CO[P@@](=O)(O)OP(=O)(O)O)/C)/C)C
CACTVS 3.341CC(C)=CCCC(/C)=C/CCC(/C)=C/CO[P@](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C
FormulaC15 H28 O7 P2
NameFARNESYL DIPHOSPHATE
ChEMBLCHEMBL69330
DrugBankDB07780
ZINCZINC000012494625
PDB chain4q9m Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4q9m Discovery and structural characterization of an allosteric inhibitor of bacterial cis-prenyltransferase.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		M27 D28 G29 N30 G31 R32 R41 H45 A71 R79 I87
Binding residue
(residue number reindexed from 1)		M10 D11 G12 N13 G14 R15 R24 H28 A54 R62 I70
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D28 H45 L139
Catalytic site (residue number reindexed from 1) D11 H28 L122
Enzyme Commision number 2.5.1.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004659 prenyltransferase activity
GO:0008834 di-trans,poly-cis-undecaprenyl-diphosphate synthase activity
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0030145 manganese ion binding
GO:0045547 dehydrodolichyl diphosphate synthase activity
GO:0046872 metal ion binding
Biological Process
GO:0016094 polyprenol biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4q9m, PDBe:4q9m, PDBj:4q9m
PDBsum4q9m
PubMed25287857
UniProtQ8DRB3|ISPT_STRR6 Isoprenyl transferase (Gene Name=uppS)

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