Structure of PDB 3n0g Chain B Binding Site BS02

Receptor Information
>3n0g Chain B (length=524) Species: 80863 (Populus tremula x Populus alba) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSWDYDFLLSVYKDKAKKLEAEVRREINNEKAEFLTLLELIDNVQRLGLG
YRFESDIRRALDRFVSSGGFDGVTKTSLHATALSFRLLRQHGFEVSQEAF
SGFKDQNGNFLENLKEDTKAILSLYEASFLALEGENILDEARVFAISHLK
ELSEEKIGKELAEQVNHALELPLHRRTQRLEAVWSIEAYRKKEDANQVLL
ELAILDYNMIQSVYQRDLRETSRWWRRVGLATKLHFARDRLIESFYWAVG
VAFEPQYSDCRNSVAKMFSFVTIIDDIYDVYGTLDELELFTDAVERWDVN
AINDLPDYMKLCFLALYNTINEIAYDNLKDKGENILPYLTKAWADLCNAF
LQEAKWLYNKSTPTFDDYFGNAWKSSSGPLQLIFAYFAVVQNIKKEEIEN
LQKYHDIISRPSHIFRLCNDLASASAEIARGETANSVSCYMRTKGISEEL
ATESVMNLIDETWKKMNKEKLGGSLFAKPFVETAINLARQSHCTYHNGDA
HTSPDELTRKRVLSVITEPILPFE
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 chain3n0g Chain B Residue 631 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n0g Structure of isoprene synthase illuminates the chemical mechanism of teragram atmospheric carbon emission.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D345 D349 F420
Binding residue
(residue number reindexed from 1)		D275 D279 F350
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R308 W317 F338 D345 D349 S445 S446 S447 R486 N489 S493 E497 Y565 D569 H571
Catalytic site (residue number reindexed from 1) R238 W247 F268 D275 D279 S375 S376 S377 R416 N419 S423 E427 Y495 D499 H501
Enzyme Commision number 4.2.3.27: isoprene synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0010333 terpene synthase activity
GO:0016829 lyase activity
GO:0034009 isoprene synthase activity
GO:0046872 metal ion binding
Biological Process
GO:0016102 diterpenoid biosynthetic process
GO:0016114 terpenoid biosynthetic process
GO:0120251 hydrocarbon 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:3n0g, PDBe:3n0g, PDBj:3n0g
PDBsum3n0g
PubMed20624401
UniProtQ9AR86|ISPS_POPCN Isoprene synthase, chloroplastic (Gene Name=ISPS)

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