Structure of PDB 6axm Chain A Binding Site BS01

Receptor Information
>6axm Chain A (length=340) Species: 100226 (Streptomyces coelicolor A3(2)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPPSLRLPVIEAAFPRQLHPYWPKLQETTRTWLLEKRLMPADKVEEYAD
GLCYTDLMAGYYLGAPDEVLQAIADYSAWYFVWDDRHDRDIVHGRAGAWR
RLRGLLHTALDSPGDHLHHEDTLVAGFADSVRRLYAFLPATWNARFARHF
HTVIEAYDREFHNRTRGIVPGVEEYLELRRLTFAHWIWTDLLEPSSGCEL
PDAVRKHPAYRRAALLSQEFAAWYNDLCSLPKEIAGDEVHNLGISLITHH
SLTLEEAIGEVRRRVEECITEFLAVERDALRFADELADGTVRGKELSGAV
RANVGNMRNWFSSVYWFHHESGRYMVDSWDDRSTPPYVNN
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 chain6axm Chain A Residue 403 [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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PDB6axm Substitution of Aromatic Residues with Polar Residues in the Active Site Pocket of epi-Isozizaene Synthase Leads to the Generation of New Cyclic Sesquiterpenes.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N240 S244 E248
Binding residue
(residue number reindexed from 1)		N225 S229 E233
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y95 F96 D99 D103 R179 R194 F198 N240 S244 K247 E248 G251 F332 H333 R338
Catalytic site (residue number reindexed from 1) Y80 F81 D84 D88 R164 R179 F183 N225 S229 K232 E233 G236 F317 H318 R323
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:6axm, PDBe:6axm, PDBj:6axm
PDBsum6axm
PubMed28967743
UniProtQ9K499|CYC1_STRCO Epi-isozizaene synthase (Gene Name=cyc1)

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