Structure of PDB 7y47 Chain B Binding Site BS01

Receptor Information
>7y47 Chain B (length=767) Species: 88036 (Selaginella moellendorffii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELDTRETSLLVAEVKGWLMKLASGKGEISPSAYDTAWVARIPSESDSSLP
EFPEALEWIINSQLPDGSWGDDRHLQLYDRVLSTLSCLVTLKTWDIGHNS
IAQGTKFLRENMIKLKQDDGDLLSGFEVTFPMMLHEAKQLGLDIPYETEF
TRLLEISTKKKLAKIPLDKIHSAPTTLLYSLEGLQDLEIDWQKILKLQSK
DGSFLSSPSSTACVYLKTKGRKSLQYLQNAMEDQNYAVPCHYPIDLFESL
WVVDTIERLGIDVFFRDEIKAVLDYVYSFWTNEGIGWGSTCLVNDIDDTA
MAFRILRMHGYNVSTDAFNQFWLPGDKFCCFVGELSHGVSEMLNLHRASQ
VDFPNEAILTKTFKYSHDYLLNVDSAHMDKWATKKNLMGEVAFELANPFH
DCLPRIYNNAYIKHYGMDDLWIAKTIYRLPLVNNKVFLELANRYAQQCQL
YQPAELTKLVNWWHSSRFEDIANIDMLPYIYYVICATFHEQEFAQLRVFF
SKACCLNTLFDDLMDCAEELDRLQNVIEKWDISLSHELPLEYRIPFQEFY
NTVLVMTEAASKIHKNLSPEFICKYLSGIYTKLIKSEIADARWKIEGYIP
SFEEYMENAEVSISTWVHVLMSILFCGEPLTEEILNTIYDSRPLKLDRII
CRLCNDIQTYKIEMKLGQPTQGVSCYMKEHPGATEEDALVYLQSLLEKTK
RELNESYFITHENDLPKNIKRFNFEMVRMMLITYNETRQVDLNELKDMIK
FCLETYRTLLEHHHHHH
Ligand information
Ligand IDGRG
InChIInChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+
InChIKeyOINNEUNVOZHBOX-QIRCYJPOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)=CCCC(/C)=C/CC\C(C)=C\CC\C(C)=C\CO[P](O)(=O)O[P](O)(O)=O
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.5CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C
OpenEye OEToolkits 1.7.5CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO[P@](=O)(O)OP(=O)(O)O)/C)/C)/C)C
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OC/C=C(/CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C
FormulaC20 H36 O7 P2
NameGERANYLGERANYL DIPHOSPHATE
ChEMBLCHEMBL1229266
DrugBank
ZINCZINC000012495043
PDB chain7y47 Chain B Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7y47 Structural and mechanistic insights into the precise product synthesis by a bifunctional miltiradiene synthase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L216 S218 Y273 H335 F341 W381 D389 D391 F425 W515 I516
Binding residue
(residue number reindexed from 1)		L122 S124 Y179 H241 F247 W287 D295 D297 F331 W421 I422
Annotation score5
Enzymatic activity
Enzyme Commision number 4.2.3.131: miltiradiene synthase.
5.5.1.12: copalyl diphosphate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0010333 terpene synthase activity
GO:0016829 lyase activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding
GO:0050559 copalyl diphosphate synthase activity
GO:0062205 miltiradiene synthase activity
Biological Process
GO:0016102 diterpenoid biosynthetic process
GO:0016114 terpenoid biosynthetic process
GO:1901946 miltiradiene biosynthetic process
GO:1901948 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate catabolic process
GO:1901949 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate 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:7y47, PDBe:7y47, PDBj:7y47
PDBsum7y47
PubMed36161753
UniProtG9MAN7|TPS4_SELML Bifunctional diterpene synthase, chloroplastic (Gene Name=MDS)

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