Structure of PDB 8gr7 Chain A Binding Site BS02

Receptor Information
>8gr7 Chain A (length=326) Species: 279009 (Antrodia cinnamomea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQFTLPDLLAMCPFTGSTNPHYAKAAAESSAWVNSYNILSDRKRAFFVTG
SNELLVSHTYPYAGYEQFRTCCDFVNLLFVVDEVSDDQNGQDARQTGNVY
LNAMRDPAWDDGSALAKMTKEFRARLLRYAGPGCYRRFLKHCEDYVDAVA
REAEYRERGYVLDMASFETLRRENSAIRLCFGLFEYVLGVDLPEGVFEDP
VFMTLYWAAADMVCWSNDVYSYNMEQAKGHSGNNIVTVLMRQKNVDLQTA
SDLVGEHFATLMDRFVTAKGGLPSWSPSVDAAVSDYVRAMEYWVTGNLEW
SFETQRYFGVMHAEIKYTRLISLRER
Ligand information
Ligand IDPPV
InChIInChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)
InChIKeyXPPKVPWEQAFLFU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)O
CACTVS 3.341O[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0OP(=O)(O)OP(=O)(O)O
FormulaH4 O7 P2
NamePYROPHOSPHATE
ChEMBLCHEMBL1160571
DrugBankDB04160
ZINCZINC000006827695
PDB chain8gr7 Chain A Residue 404 [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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PDB8gr7 Characterization and Crystal Structures of a Cubebol-Producing Sesquiterpene Synthase from Antrodia cinnamomea .
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D87 R176 N222 S226 M229 E230 R311 Y312
Binding residue
(residue number reindexed from 1)		D82 R171 N217 S221 M224 E225 R306 Y307
Annotation score4
External links