Structure of PDB 3cke Chain D Binding Site BS01

Receptor Information
>3cke Chain D (length=284) Species: 33178 (Aspergillus terreus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWKARKKVAAGFSRVTCLYF
PKALDDRIHFACRLLTVLFLIDDLLEFEEGSAYNEKLIPISRGDVLPDRS
IPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRRPMGLGGYL
EYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSKHLSVVNDIY
SYEKELYLCTSVQILAQEADVTAEAAKRVLFVMCREWELRHQLLVARLSA
EGLETPGLAAYVEGLEYQMSGNELWSQTTLRYSV
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 chain3cke Chain D Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cke X-ray Crystallographic Studies of Substrate Binding to Aristolochene Synthase Suggest a Metal Ion Binding Sequence for Catalysis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N219 S223 E227
Binding residue
(residue number reindexed from 1)		N197 S201 E205
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y67 F87 F153 K181 W308
Catalytic site (residue number reindexed from 1) Y49 F69 F132 K159 W275
Enzyme Commision number 4.2.3.9: aristolochene synthase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0045483 aristolochene synthase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3cke, PDBe:3cke, PDBj:3cke
PDBsum3cke
PubMed18385128
UniProtQ9UR08|ARIS_ASPTE Aristolochene synthase (Gene Name=Ari1)

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