Structure of PDB 3v1x Chain A Binding Site BS02

Receptor Information
>3v1x Chain A (length=311) Species: 100226 (Streptomyces coelicolor A3(2)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRAVPGLYHHPVPEPDPVRVEEVSRRIKRWAEDEVQLYPFDGFSVGRYMV
GCHPDAPTVDHLMLATRLMVAENAVDDSPVGLGGRLLLAHTAIDHFHSTA
EYTPTWQASLAADAPRRAYDSAMGYFVRAATPSQSDRYRHDMARLHLGYL
AEGAWAQTGHVPEVWEYLAMRQFNNFRPCPTITDTVGGYELPADLHARPD
MQRVIALAGNATTIVNDLYSYTKELNSPGRHLNLPVVIAEREQLCERDAY
LKAVEVHNELQHSFEAAAADLAEACPLPPVLRFLRGVAAWVDGNHDWHRT
NTYRYSLPDFW
Ligand information
Ligand ID0FV
InChIInChI=1S/C10H19FO7P2/c1-8(2)5-4-6-9(3)10(11)7-17-20(15,16)18-19(12,13)14/h5H,4,6-7H2,1-3H3,(H,15,16)(H2,12,13,14)/b10-9-
InChIKeyBYJNSLXDWGDGAC-KTKRTIGZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)=CCCC(C)=C(F)CO[P](O)(=O)O[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)OP(=O)(OCC(\F)=C(/C)CC\C=C(/C)C)O
OpenEye OEToolkits 1.7.6CC(=CCC/C(=C(/COP(=O)(O)OP(=O)(O)O)\F)/C)C
CACTVS 3.370CC(C)=CCCC(/C)=C(F)/CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC(=CCCC(=C(COP(=O)(O)OP(=O)(O)O)F)C)C
FormulaC10 H19 F O7 P2
Name(2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate;
2-fluorogeranyl diphosphate
ChEMBL
DrugBank
ZINC
PDB chain3v1x Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3v1x Structure of 2-Methylisoborneol Synthase from Streptomyces coelicolor and Implications for the Cyclization of a Noncanonical C-Methylated Monoterpenoid Substrate.
Resolution1.955 Å
Binding residue
(original residue number in PDB)		E193 R300 N304 F305 C308 N345 S349 K352 E353 R433 Y434
Binding residue
(residue number reindexed from 1)		E72 R171 N175 F176 C179 N216 S220 K223 E224 R304 Y305
Annotation score3
Enzymatic activity
Enzyme Commision number 4.2.3.118: 2-methylisoborneol synthase.
Gene Ontology
Molecular Function
GO:0010333 terpene synthase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0042214 terpene metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3v1x, PDBe:3v1x, PDBj:3v1x
PDBsum3v1x
PubMed22455514
UniProtQ9F1Y6|MIBS_STRCO 2-methylisoborneol synthase (Gene Name=SCO7700)

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