Structure of PDB 6wkh Chain A Binding Site BS01

Receptor Information
>6wkh Chain A (length=267) Species: 1931 (Streptomyces sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HIPLPGRQSPDHARAEAEQLAWPRSLGLIRSDAAAERHLRGGYADLASRF
YPHATGADLDLGVDLMSWWFLFDDLFDGPRGENPEDTKQLTDQVAAALDG
PLPDTAPPIAHGFADIWRRTCEGMTPAWCARSARHWRNYFDGYVDEAESR
AAQYLAMRRHTIGVQPTVDLAERAGRFEVPHRVFDSAVMSAMLQIAVDVN
LLLNDIASVSHMQNEVRARLEQYLLLESCLPKVGEIYQLDTAEREALERY
RTDAVRTVIRGSYDWHR
Ligand information
Ligand IDFDF
InChIInChI=1S/C15H26F2O7P2/c1-13(7-4-8-15(11-16)12-17)5-3-6-14(2)9-10-23-26(21,22)24-25(18,19)20/h5,8-9H,3-4,6-7,10-12H2,1-2H3,(H,21,22)(H2,18,19,20)/b13-5+,14-9+
InChIKeyPVNRGYDHHSWPHV-HJAIQHMZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(/CCC=C(CF)CF)=C\CCC(/C)=C/CO[P@@](O)(=O)O[P](O)(O)=O
ACDLabs 10.04FC/C(=C\CCC(=C\CC/C(=C/COP(=O)(OP(=O)(O)O)O)C)\C)CF
OpenEye OEToolkits 1.5.0CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)CCC=C(CF)CF
OpenEye OEToolkits 1.5.0C/C(=C\CC/C(=C/CO[P@](=O)(O)OP(=O)(O)O)/C)/CCC=C(CF)CF
CACTVS 3.341CC(CCC=C(CF)CF)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
FormulaC15 H26 F2 O7 P2
Name(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate
ChEMBL
DrugBank
ZINCZINC000064446573
PDB chain6wkh Chain A Residue 401 [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]
PDB6wkh Mechanism Underlying Anti-Markovnikov Addition in the Reaction of Pentalenene Synthase.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		W76 F77 D80 R173 N219
Binding residue
(residue number reindexed from 1)		W69 F70 D73 R158 N204
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) W76 F77 D80 D84 R157 R173 I177 N219 W308 H309
Catalytic site (residue number reindexed from 1) W69 F70 D73 D77 R150 R158 I162 N204 W265 H266
Enzyme Commision number 4.2.3.7: pentalenene synthase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0050467 pentalenene synthase activity
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6wkh, PDBe:6wkh, PDBj:6wkh
PDBsum6wkh
PubMed32786410
UniProtQ55012|PENA_STREX Pentalenene synthase (Gene Name=penA)

[Back to BioLiP]