Structure of PDB 3p5r Chain B Binding Site BS04

Receptor Information
>3p5r Chain B (length=738) Species: 46220 (Taxus brevifolia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYQERADELVVKIKDMFNALGDGDISPSAYDTAWVARLATISSDGSEKPR
FPQALNWVFNNQLQDGSWGIESHFSLCDRLLNTTNSVIALSVWKTGHSQV
QQGAEFIAENLRLLNEEDELSPDFQIIFPALLQKAKALGINLPYDLPFIK
YLSTTREARLTDVSAAADNIPANMLNALEGLEEVIDWNKIMRFQSKDGSF
LSSPASTACVLMNTGDEKCFTFLNNLLDKFGGCVPCMYSIDLLERLSLVD
NIEHLGIGRHFKQEIKGALDYVYRHWSERGIGWGRDSLVPDLNTTALGLR
TLRMHGYNVSSDVLNNFKDENGRFFSSAGQTHVELRSVVNLFRASDLAFP
DERAMDDARKFAEPYLREALATKISTNTKLFKEIEYVVEYPWHMSIPRLE
ARSYIDSYDDNYVWQRKTLYRMPSLSNSKCLELAKLDFNIVQSLHQEELK
LLTRWWKESGMADINRVAEVYFSSATFEPEYSATRIAFTKIGCLQVLFDD
MADIFATLDELKSFTEGVKRWDTSLLHEIPECMQTCFKVWFKLMEEVNND
VVKVQGRDMLAHIRKPWELYFNCYVQEREWLEAGYIPTFEEYLKTYAISV
GLGPCTLQPILLMGELVKDDVVEKVHYPSNMFELVSLSWRLTNDTKTYQA
EKARGQQASGIACYMKDNPGATEEDAIKHICRVVDRALKEASFEYFKPSN
DIPMGCKSFIFNLRLCVQIFYKEIKDYIRKVYIDPIQV
Ligand information
Ligand IDFGG
InChIInChI=1S/C20H35FO7P2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)20(21)15-27-30(25,26)28-29(22,23)24/h9,11,13H,6-8,10,12,14-15H2,1-5H3,(H,25,26)(H2,22,23,24)/b17-11+,18-13+,20-19-
InChIKeyNZHGLLPGXYKTDW-HAQLZSGTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=CCC/C(=C/CC/C(=C/CC/C(=C(/CO[P@@](=O)(O)OP(=O)(O)O)\F)/C)/C)/C)C
CACTVS 3.370CC(C)=CCC/C(C)=C/CC/C(C)=C/CC\C(C)=C(F)\CO[P](O)(=O)O[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)OP(=O)(OCC(\F)=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)O
CACTVS 3.370CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=C(F)CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC(=CCCC(=CCCC(=CCCC(=C(COP(=O)(O)OP(=O)(O)O)F)C)C)C)C
FormulaC20 H35 F O7 P2
Name(2Z,6E,10E)-2-fluoro-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate;
2-fluoro-geranylgeranyl diphosphate
ChEMBL
DrugBank
ZINCZINC000058632132
PDB chain3p5r Chain B Residue 911 [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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PDB3p5r Taxadiene synthase structure and evolution of modular architecture in terpene biosynthesis.
Resolution2.247 Å
Binding residue
(original residue number in PDB)		V584 S587 G606 Q609 V610 D613 V714 R754 N757 T761 E765 F834
Binding residue
(residue number reindexed from 1)		V470 S473 G492 Q495 V496 D499 V600 R640 N643 T647 E651 F720
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S587 G606 D613 D617 S713 V714 G715 R754 N757 T761 E765 Y835
Catalytic site (residue number reindexed from 1) S473 G492 D499 D503 S599 V600 G601 R640 N643 T647 E651 Y721
Enzyme Commision number 4.2.3.17: taxadiene synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0010333 terpene synthase activity
GO:0016829 lyase activity
Biological Process
GO:0016102 diterpenoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3p5r, PDBe:3p5r, PDBj:3p5r
PDBsum3p5r
PubMed21160477
UniProtQ41594|TASY_TAXBR Taxadiene synthase (Gene Name=TDC1)

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