Structure of PDB 4lix Chain A Binding Site BS01

Receptor Information
>4lix Chain A (length=678) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSNAFKEAVKSVKTILRNLTDGEITISAYDTAWVALIDAGDKTPAFPSAV
KWIAENQLSDGSWGDAYLFSYHDRLINTLACVVALRSWNLFPHQCNKGIT
FFRENIGKLEDENDEHMPIGFEVAFPSLLEIARGINIDVPYDSPVLKDIY
AKKELKLTRIPKEIMHKIPTTLLHSLEGMRDLDWEKLLKLQSQDGSFLFS
PSSTAFAFMQTRDSNCLEYLRNAVKRFNGGVPNVFPVDLFEHIWIVDRLQ
RLGISRYFEEEIKECLDYVHRYWTDNGICWARCSHVQDIDDTAMAFRLLR
QHGYQVSADVFKNFEKEGEFFCFVGQSNQAVTGMFNLYRASQLAFPREEI
LKNAKEFSYNYLLEKREREELIDKWIIMKDLPGEIGFALEIPWYASLPRV
ETRFYIDQYGGENDVWIGKTLYRMPYVNNNGYLELAKQDYNNCQAQHQLE
WDIFQKWYEENRLSEWGVRRSELLECYYLAAATIFESERSHERMVWAKSS
VLVKAISSSFGESSDSRRSFSDQFHEYSVQASRLAGVLIGTLNQMSFDLF
MSHGRDVNNLLYLSWGDWMEKWKLYGEGELMVKMIILMKNNDLTNFFTHT
HFVRLAEIINRICLPKEKTIKSMEKEMGKMVELALSESDTFRDVSITFLD
VAKAFYYFALCGDHLQTHISKVLFQKVG
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 chain4lix 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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PDB4lix 1.55 angstrom -resolution structure of ent-copalyl diphosphate synthase and exploration of general acid function by site-directed mutagenesis.
Resolution1.548 Å
Binding residue
(original residue number in PDB)		T260 H263 F329 W333 W369 F412 N417 K463 W464
Binding residue
(residue number reindexed from 1)		T171 H174 F240 W244 W280 F323 N328 K374 W375
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) R470 L479 S500 S507 G511 G576 R611 L614 A659 D663
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4lix, PDBe:4lix, PDBj:4lix
PDBsum4lix
PubMed24036329
UniProtQ38802|KSA_ARATH Ent-copalyl diphosphate synthase, chloroplastic (Gene Name=GA1)

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