Structure of PDB 1yyu Chain B Binding Site BS02

Receptor Information
>1yyu Chain B (length=354) Species: 5514 (Fusarium sporotrichioides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MENFPTEYFLNTTVRLLEYIRYRDSNYTREERIENLHYAYNKAAHHFAQP
RQQQLLKVDPKRLQASLQTIVGMVVYSWAKVSKECMADLSIHYTYTLVLE
DSKDDPYPTMVNYFDDLQAGREQAHPWWALVNEHFPNVLRHFGPFCSLNL
IRSTLDFFEGCWIEQYNFGGFPGSHDYPQFLRRMNGLGHCVGASLWPKEQ
FNERSLFLEITSAIAQMENWMVWVNDLMSFYKEFDDERDQISLVKNYVVS
DEISLHEALEKLTQDTLHSSKQMVAVFSDKDPQVMDTIECFMHGYVTWHL
CDRRYRLSEIYEKVKEEKTEDAQKFCKFYEQAANVGAVSPSEWAYPPVAQ
LANV
Ligand information
Ligand IDSAZ
InChIInChI=1S/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m0/s1
InChIKeyGGPFTSMJRHEOJG-AWEZNQCLSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CCC(CC1)[NH+](C)CCC=C(C)C
ACDLabs 10.04C1=C(C)CCC([NH+](C)CC\C=C(/C)C)C1
OpenEye OEToolkits 1.5.0CC1=CC[C@@H](CC1)[N@@H+](C)CCC=C(C)C
CACTVS 3.341C[NH+](CCC=C(C)C)[CH]1CCC(=CC1)C
CACTVS 3.341C[NH+](CCC=C(C)C)[C@@H]1CCC(=CC1)C
FormulaC14 H26 N
Name(1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENAMINIUM;
(4S)-7-AZABISABOLENE;
S-AZABISABOLENE
ChEMBL
DrugBankDB02099
ZINC
PDB chain1yyu Chain B Residue 709 [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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PDB1yyu Molecular Recognition of the Substrate Diphosphate Group Governs Product Diversity in Trichodiene Synthase Mutants.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		M73 R182 G186 L187 Y295 W298
Binding residue
(residue number reindexed from 1)		M73 R182 G186 L187 Y295 W298
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y93 T96 L97 E100 R182 K232 R304 Y305
Catalytic site (residue number reindexed from 1) Y93 T96 L97 E100 R182 K232 R304 Y305
Enzyme Commision number 4.2.3.6: trichodiene synthase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016838 carbon-oxygen lyase activity, acting on phosphates
GO:0045482 trichodiene synthase activity
GO:0046872 metal ion binding
Biological Process
GO:0016106 sesquiterpenoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1yyu, PDBe:1yyu, PDBj:1yyu
PDBsum1yyu
PubMed15835903
UniProtP13513|TRI5_FUSSP Trichodiene synthase (Gene Name=TRI5)

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