Structure of PDB 7kje Chain A Binding Site BS01

Receptor Information
>7kje Chain A (length=310) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPPSLRLPVIEAAFPRQLHPYWPKLQETTRTWLLEKRLMPAYTDLMAGYY
LGAPDEVLQAIADYSAWFSVWDDRHDRDIVHGRAGAWRRLRGLLHTALDS
PGDHLHHEDTLVAGFADSVRRLYAFLPATWNARFARHFHTVIEAYDREFH
NRTRGIVPGVEEYLELRRLTFAHWIWTDLLEPSSGCELPDAVRKHPAYRR
AALLSQEFAAWYNDLCSLPKEIAGDEVHNLGISLITHHSLTLEEAIGEVR
RRVEECITEFLAVERDALRFADELADGTVRGKELSGAVRANVGNMRNWFS
SVYWFHHESG
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 chain7kje Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kje An Aromatic Cluster in the Active Site of epi -Isozizaene Synthase Is an Electrostatic Toggle for Divergent Terpene Cyclization Pathways.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D99 E175
Binding residue
(residue number reindexed from 1)		D72 E148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F95 S96 D99 D103 R179 R194 F198 N240 S244 K247 E248 G251 F332 H333
Catalytic site (residue number reindexed from 1) F68 S69 D72 D76 R152 R167 F171 N213 S217 K220 E221 G224 F305 H306
Enzyme Commision number 4.2.3.37: epi-isozizaene synthase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0052680 epi-isozizaene synthase activity

View graph for
Molecular Function
External links
PDB RCSB:7kje, PDBe:7kje, PDBj:7kje
PDBsum7kje
PubMed33270439
UniProtQ9K499|CYC1_STRCO Epi-isozizaene synthase (Gene Name=cyc1)

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