Structure of PDB 7oc4 Chain A Binding Site BS02

Receptor Information
>7oc4 Chain A (length=389) Species: 2203296 (Sarocladium sp. 'schorii') [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPTKMATLTTKQMWQTIKDYFGDGFVTGSAPISYNVHTCDMQLQPDSGIH
AASDGIHYGVQISEDSMPLFSIMGDTAAPPCTCHRVDEIVKHIDEFLERA
PEALPDDGAITSGKPCDTNPDQVSLYAMRDSLSWWVHWGGNLRPEHYWKQ
IYIGFAAIPDDVQISPREFLDGTYRYLGHTWDDCLSGLEEEGVSPDEIEF
ANMCMWRQMLTQWLEKADPELLPLLKGKISLMLQYRVLTANTLGCLALFM
NATADPKDGPIHYADSSYEMEIASVAQCVTLDMAKEAMGILQGERTEVVA
GDRAQRKRELRWIYVRCMQILESQPHAHMLRRYGSAGLHYVPMMDRYLER
VSGHTRFPIRDGAARILERFINRAELPKESEDINPNGRS
Ligand information
Ligand IDPIS
InChIInChI=1S/H4O6P2S/c1-7(2,3)6-8(4,5)9/h(H2,1,2,3)(H2,4,5,9)/p-1
InChIKeyHWTUHTNZLQJJEV-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0OP(=O)(O)O[P@](=O)(O)[S-]
OpenEye OEToolkits 1.5.0OP(=O)(O)OP(=O)(O)[S-]
CACTVS 3.341O[P](O)(=O)O[P@](O)([S-])=O
CACTVS 3.341O[P](O)(=O)O[P](O)([S-])=O
ACDLabs 10.04[S-]P(=O)(O)OP(=O)(O)O
FormulaH3 O6 P2 S
NameTRIHYDROGEN THIODIPHOSPHATE;
THIOPYROPHOSPHATE
ChEMBL
DrugBankDB02423
ZINC
PDB chain7oc4 Chain A Residue 502 [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)		D164 R240 L285 K289 R350 Y351 R354
Binding residue
(residue number reindexed from 1)		D160 R236 L281 K285 R346 Y347 R350
Annotation score2
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
View graph for
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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