Structure of PDB 3p5r Chain A Binding Site BS02

Receptor Information
>3p5r Chain A (length=750) 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
LLTRWWKESGMADFTRHRVAEVYFSSATFEPEYSATRIAFTKIGCLQVLF
DDMADIFATLDELKSFTEGVKRWDTSLLHEIPECMQTCFKVWFKLMEEVN
NDVVKVQGRDMLAHIRKPWELYFNCYVQEREWLEAGYIPTFEEYLKTYAI
SVGLGPCTLQPILLMGELVKDDVVEKVHYPSNMFELVSLSWRLTNDTKTY
QAEKARGQQASGIACYMKDNPGATEEDAIKHICRVVDRALKEASFEYFKP
SNDIPMGCKSFIFNLRLCVQIFYKFIDGYGIANEEIKDYIRKVYIDPIQV
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain3p5r Chain A Residue 902 [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)		D613 D617
Binding residue
(residue number reindexed from 1)		D501 D505
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R578 S587 G606 D613 D617 S713 V714 G715 R754 N757 T761 E765 Y835 D839 Y841
Catalytic site (residue number reindexed from 1) R466 S475 G494 D501 D505 S601 V602 G603 R642 N645 T649 E653 Y723 D727 Y729
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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