Structure of PDB 1dgp Chain A Binding Site BS01

Receptor Information
>1dgp Chain A (length=290) Species: 5082 (Penicillium roqueforti) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVT
CLYFPLALDDRIHFACRLLTVLFLIDDVLEHMSFADGEAYNNRLIPISRG
DVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVFMRAQTDRARLS
IHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQ
LSVVNDIYSYDKEEEALCSAVKVLAEESKLGIPATKRVLWSMTREWETVH
DEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTR
Ligand information
Ligand IDFOF
InChIInChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
InChIKeyCRDAMVZIKSXKFV-YFVJMOTDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=CCCC(=CCCC(=CCO)C)C)C
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCO
CACTVS 3.385CC(C)=CCC\C(C)=C\CC/C(C)=C/CO
ACDLabs 12.01C\C(=C\CC\C(=C\CCC(C)=[C@H]CO)C)C
OpenEye OEToolkits 2.0.7CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C
FormulaC15 H26 O
Name(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol;
trans,trans-Farnesol
ChEMBLCHEMBL25308
DrugBank
ZINCZINC000001532860
PDB chain1dgp 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

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PDB1dgp Crystal structure determination of aristolochene synthase from the blue cheese mold, Penicillium roqueforti.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F112 R200 K206 S241 N244
Binding residue
(residue number reindexed from 1)		F73 R161 K167 S202 N205
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y92 F112 F178 K206 W333
Catalytic site (residue number reindexed from 1) Y53 F73 F139 K167 W285
Enzyme Commision number 4.2.3.9: aristolochene synthase.
External links
PDB RCSB:1dgp, PDBe:1dgp, PDBj:1dgp
PDBsum1dgp
PubMed10825154
UniProtQ03471|PRX2_PENRO Aristolochene synthase (Gene Name=prx2)

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