Structure of PDB 6ggi Chain B Binding Site BS02

Receptor Information
>6ggi Chain B (length=300) Species: 67327 (Streptomyces melanosporofaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAQDIGRSSVRPYLEECTRRFQEMFDRHVVTRPTKVELTDAELREVIDDC
NAAVAPLGKTVSDERWISYVGVVLWSQSPRHIKDMEAFKAVCVLNCVTFV
WDDMDPALHDFGLFLPQLRKICEKYYGPEDAEVAYEAARAFVTSDHMFRD
SPIKAALCTTSPEQYFRFRVTDIGVDFWMKMSYPIYRHPEFTEHAKTSLA
ARMTTRGLTIVNDFYSYDREVSLGQITNCFRLCDVSDETAFKEFFQARLD
DMIEDIECIKAFDQLTQDVFLDLIYGNFVWTTSNKRYKTAVNDVNSRIQA
Ligand information
Ligand IDEXW
InChIInChI=1S/C20H31F/c1-14(2)17-11-12-20(5)13-19(21)16(4)8-6-7-15(3)9-10-18(17)20/h7,17-18H,1,6,8-13H2,2-5H3/b15-7?,19-16-/t17-,18+,20+/m0/s1
InChIKeyWCSSNSDHTDBDFK-PWWCRXLASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=C)[CH]1CC[C]2(C)CC(=C(C)CCC=C(C)CC[CH]12)F
CACTVS 3.385CC(=C)[C@@H]1CC[C@]2(C)C\C(=C(/C)CC\C=C(C)/CC[C@H]12)F
OpenEye OEToolkits 2.0.6CC1=CCCC(=C(CC2(CCC(C2CC1)C(=C)C)C)F)C
OpenEye OEToolkits 2.0.6CC1=CCCC(=C(C[C@]2(CC[C@H]([C@H]2CC1)C(=C)C)C)F)C
FormulaC20 H31 F
Name2-fluoro-3,7,18-dolabellatriene
ChEMBL
DrugBank
ZINC
PDB chain6ggi Chain B Residue 406 [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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PDB6ggi Towards a comprehensive understanding of the structural dynamics of a bacterial diterpene synthase during catalysis.
Resolution1.803 Å
Binding residue
(original residue number in PDB)		V80 N103 T106 F107 F149 I181 G182 V183 F185 W186 W288
Binding residue
(residue number reindexed from 1)		V72 N95 T98 F99 F141 I173 G174 V175 F177 W178 W280
Annotation score1
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:6ggi, PDBe:6ggi, PDBj:6ggi
PDBsum6ggi
PubMed30266969
UniProtC9K1X5|COTB2_STRMJ Cyclooctat-9-en-7-ol synthase (Gene Name=CotB2)

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