Structure of PDB 5gue Chain A Binding Site BS01

Receptor Information
>5gue Chain A (length=285) Species: 67327 (Streptomyces melanosporofaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIGRSSVRPYLEECTRRFQEMFDRHVVTRPTKVELTDAELREVIDDCNAA
VAPLGKTVSDERWISYVGVVLWSQSPRHIKDMEAFKAVCVLNCVTFVWDD
MDPALHDFGLFLPQLRKICEKYYGPEDAEVAYEAARAFVTSDHMFRDSPI
KAALCTTSPEQYFRFRVTDIGVDFWMKMSYPIYRHPEFTEHAKTSLAARM
TTRGLTIVNDFYSYDREVSLGQITNCFRLCDVSDETAFKEFFQARLDDMI
EDIECIKAFDQLTQDVFLDLIYGNFVWTTSNKRYK
Ligand information
Ligand IDGGS
InChIInChI=1S/C20H36O6P2S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-29-28(24,25)26-27(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-
InChIKeyBUSOKXFDTDWPOS-OGGZDJOISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=CCCC(=CCCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C)C)C
CACTVS 3.352CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCS[P](O)(=O)O[P](O)(O)=O
CACTVS 3.352CC(C)=CCCC(/C)=C/CC/C(C)=C/CCC(\C)=C/CS[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC(=CCC/C(=C/CCC(=CCCC(=CCS[P@@](=O)(O)OP(=O)(O)O)C)C)/C)C
FormulaC20 H36 O6 P2 S
Namephosphonooxy-[(10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-phosphinic acid
ChEMBL
DrugBank
ZINC
PDB chain5gue Chain A Residue 401 [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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PDB5gue Structural Insights into the CotB2-Catalyzed Cyclization of Geranylgeranyl Diphosphate to the Diterpene Cyclooctat-9-en-7-ol
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N103 T106 F107 D110 I181 W186 N220 S224 R227 E228 R294 Y295
Binding residue
(residue number reindexed from 1)		N92 T95 F96 D99 I170 W175 N209 S213 R216 E217 R283 Y284
Annotation score2
Enzymatic activity
Enzyme Commision number 4.2.3.146: cyclooctat-9-en-7-ol synthase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5gue, PDBe:5gue, PDBj:5gue
PDBsum5gue
PubMed28463490
UniProtC9K1X5|COTB2_STRMJ Cyclooctat-9-en-7-ol synthase (Gene Name=CotB2)

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