Structure of PDB 3pya Chain A Binding Site BS01

Receptor Information
>3pya Chain A (length=688) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAFKEAVKSVKTILRNLTDGEITISAYDTAWVALIDAGDKTPAFPSAVK
WIAENQLSDGSWGDAYLFSYHDRLINTLACVVALRSWNLFPHQCNKGITF
FRENIGKLEDENDEHMPIGFEVAFPSLLEIARGINIDVPYDSPVLKDIYA
KKELKLTRIPKEIMHKIPTTLLHSLEGMRDLDWEKLLKLQSQDGSFLFSP
SSTAFAFMQTRDSNCLEYLRNAVKRFNGGVPNVFPVDLFEHIWIVDRLQR
LGISRYFEEEIKECLDYVHRYWTDNGICWARCSHVQDIDDTAMAFRLLRQ
HGYQVSADVFKNFEKEGEFFCFVGQSNQAVTGMFNLYRASQLAFPREEIL
KNAKEFSYNYLLEKREREELIDKWIIMKDLPGEIGFALEIPWYASLPRVE
TRFYIDQYGGENDVWIGKTLYRMPYVNNNGYLELAKQDYNNCQAQHQLEW
DIFQKWYEENRLSEWGVRRSELLECYYLAAATIFESERSHERMVWAKSSV
LVKAISSSFGESSDSRRSFSDQFHEYIPGSVQASRLAGVLIGTLNQMSFD
LFMSHGRDVNNLLYLSWGDWMEKWKLYGDEGEGELMVKMIILMKNNDLTN
FFTHTHFVRLAEIINRICLPRQNDEKEKTIKSMEKEMGKMVELALSESDT
FRDVSITFLDVAKAFYYFALCGDHLQTHISKVLFQKVG
Ligand information
Ligand IDAG8
InChIInChI=1S/C19H37NO6P2S/c1-17(9-6-11-18(2)13-8-15-20(4)5)10-7-12-19(3)14-16-29-28(24,25)26-27(21,22)23/h10-11,14H,6-9,12-13,15-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b17-10+,18-11+,19-14+
InChIKeyWNRLOKILDUQQLN-WNWLUAIZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN(C)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CS[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC(=CCCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C)CCCN(C)C
OpenEye OEToolkits 1.7.0C/C(=C\CC/C(=C/CC/C(=C/CS[P@@](=O)(O)OP(=O)(O)O)/C)/C)/CCCN(C)C
ACDLabs 12.01O=P(O)(OP(=O)(O)SC/C=C(/CC\C=C(/C)CC\C=C(/C)CCCN(C)C)C)O
CACTVS 3.370CN(C)CCCC(C)=CCCC(C)=CCCC(C)=CCS[P](O)(=O)O[P](O)(O)=O
FormulaC19 H37 N O6 P2 S
NameS-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetradeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate
ChEMBL
DrugBank
ZINC
PDB chain3pya Chain A Residue 901 [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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PDB3pya Structure of ent-Copalyl Diphosphate Synthase from Arabidopsis thaliana, a Protonation-Dependent Diterpene Cyclase
Resolution2.25 Å
Binding residue
(original residue number in PDB)		G209 K245 T260 H263 W369 N417 K463 W464
Binding residue
(residue number reindexed from 1)		G119 K155 T170 H173 W279 N327 K373 W374
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R559 L568 S589 S596 G600 G690 R725 L728 A784 D788
Catalytic site (residue number reindexed from 1) R469 L478 S499 S506 G510 G581 R616 L619 A669 D673
Enzyme Commision number 5.5.1.13: ent-copalyl diphosphate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0009905 ent-copalyl diphosphate synthase activity
GO:0010333 terpene synthase activity
GO:0016829 lyase activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0009686 gibberellin biosynthetic process
GO:0009740 gibberellic acid mediated signaling pathway
GO:0016102 diterpenoid biosynthetic process
Cellular Component
GO:0009507 chloroplast

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3pya, PDBe:3pya, PDBj:3pya
PDBsum3pya
PubMed
UniProtQ38802|KSA_ARATH Ent-copalyl diphosphate synthase, chloroplastic (Gene Name=GA1)

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