Structure of PDB 7oc4 Chain B Binding Site BS03

Receptor Information
>7oc4 Chain B (length=386) Species: 2203296 (Sarocladium sp. 'schorii') [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTPTKMATLTTKQMWQTIKDYFGDGFVTGSAPISYNVHTCDMQLQPDSGI
HAASDGIHYGVQISEDSMPLFSIMGDTAAPPCTCHRVDEIVKHIDEFLER
APEALPDDGAITSGKPCDTNPDQVSLYAMRDSLSWWVHWGGNLRPEHYWK
QIYIGFAAIPDDVQISPREFLDGTYRYLGHTWDDCLSGLEEEGVSPDEIE
FANMCMWRQMLTQWLEKADPELLPLLKGKISLMLQYRVLTANTLGCLALF
MNATADPKDGPIHYADSSYEMEIASVAQCVTLDMAKEAMGILQGEVVAGD
RAQRKRELRWIYVRCMQILESQPHAHMLRRYGSAGLHYVPMMDRYLERVS
GHTRFPIRDGAARILERFINRAELPKESEDINPNGR
Ligand information
Ligand IDV8Z
InChIInChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+
InChIKeyFAMPSKZZVDUYOS-HRGUGZIWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC\1=C/CC(C)(C)\C=C\C\C(=C\CC\1)C
OpenEye OEToolkits 2.0.7CC1=CCC(C=CCC(=CCC1)C)(C)C
CACTVS 3.385CC1=CCC(C)(C)C=CCC(=CCC1)C
OpenEye OEToolkits 2.0.7C/C/1=C\CC(C=CC/C(=C/CC1)/C)(C)C
FormulaC15 H24
Name(1E,4E,8E)-2,6,6,9-Tetramethyl-1,4-8-cycloundecatriene;
(1E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene;
134687947;
alpha-Caryophyllene;
3,7,10-Humulatriene
ChEMBLCHEMBL251280
DrugBank
ZINCZINC000030726967
PDB chain7oc4 Chain B Residue 503 [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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PDB7oc4 Understanding and Engineering the Stereoselectivity of Humulene Synthase.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		W138 D164 A244 T246 Q281 L285 Y344
Binding residue
(residue number reindexed from 1)		W135 D161 A241 T243 Q278 L282 Y338
Annotation score5
Enzymatic activity
Enzyme Commision number 4.2.3.104: alpha-humulene synthase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0080017 alpha-humulene synthase activity
Biological Process
GO:0016114 terpenoid biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7oc4, PDBe:7oc4, PDBj:7oc4
PDBsum7oc4
PubMed34180566
UniProtA0A2U8U2L5|ASR6_SARSH Alpha-humulene synthase asR6 (Gene Name=asR6)

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