Structure of PDB 3w00 Chain B Binding Site BS01

Receptor Information
>3w00 Chain B (length=226) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDVTEWKHVFKLDPNKDLPDEQLEILCESGTDAVIIGGSDGVTEDNVLRM
MSKVRRFLVPCVLEVSAIEAIVPGFDLYFIPSVLNSKNADWIVGMHQKAM
KEYGELMSMEEIVAEGYCIANPDCKAAALTEADADLNMDDIVAYARVSEL
LQLPIFYLEYSGVLGDIEAVKKTKAVLETSTLFYGGGIKDAETAKQYAEH
ADVIVVGNAVYEDFDRALKTVAAVKG
Ligand information
Ligand IDFPS
InChIInChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+
InChIKeyMYMLCRQRXFRQGP-YFVJMOTDSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(OP(=O)(O)O)SC/C=C(/CC/C=C(\C)CC\C=C(/C)C)C
OpenEye OEToolkits 1.7.5CC(=CCC/C(=C/CC/C(=C/CS[P@@](=O)(O)OP(=O)(O)O)/C)/C)C
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCS[P](O)(=O)O[P](O)(O)=O
CACTVS 3.385CC(C)=CCC/C(C)=C/CCC(/C)=C/CS[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.5CC(=CCCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C)C
FormulaC15 H28 O6 P2 S
NameS-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHYDROGEN THIODIPHOSPHATE;
FARNESYL THIOPYROPHOSPHATE
ChEMBL
DrugBankDB04695
ZINCZINC000012504468
PDB chain3w00 Chain B 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]
PDB3w00 Insights into TIM-barrel prenyl transferase mechanisms: crystal structures of PcrB from Bacillus subtilis and Staphylococcus aureus
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S40 V66 W92 H97 K126
Binding residue
(residue number reindexed from 1)		S39 V65 W91 H96 K125
Annotation score2
Enzymatic activity
Enzyme Commision number 2.5.1.n9: heptaprenylglyceryl phosphate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0002094 polyprenyltransferase activity
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0046872 metal ion binding
Biological Process
GO:0006650 glycerophospholipid metabolic process
GO:0008654 phospholipid biosynthetic process
GO:0046474 glycerophospholipid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3w00, PDBe:3w00, PDBj:3w00
PDBsum3w00
PubMed23322418
UniProtO34790|PCRB_BACSU Heptaprenylglyceryl phosphate synthase (Gene Name=pcrB)

[Back to BioLiP]