Structure of PDB 1yys Chain B Binding Site BS01

Receptor Information
>1yys Chain B (length=351) Species: 5514 (Fusarium sporotrichioides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPTEYFLNTTVRLLEYIRYRDSNYTREERIENLHYAYNKAAHHFAQPRQQ
QLLKVDPKRLQASLQTIVGMVVYSWAKVSKECMADLSIHYTYTLVLDDSK
DDPYPTMVNYFDDLQAGREQAHPWWALVNEHFPNVLRHFGPFCSLNLIRS
TLDFFEGCWIEQYNFGGFPGSHDYPQFLRRMNGLGHCVGASLWPKEQFNE
RSLFLEITSAIAQMENWMVWVNDLMSFYKEFDDERDQISLVKNYVVSDEI
SLHEALEKLTQDTLHSSKQMVAVFSDKDPQVMDTIECFMHGYVTWHLCDR
RFRLSEIYEKVKEEKTEDAQKFCKFYEQAANVGAVSPSEWAYPPVAQLAN
V
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 chain1yys Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1yys Molecular Recognition of the Substrate Diphosphate Group Governs Product Diversity in Trichodiene Synthase Mutants.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		N225 D226 S229 E233
Binding residue
(residue number reindexed from 1)		N222 D223 S226 E230
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y93 T96 L97 D100 R182 K232 R304 F305
Catalytic site (residue number reindexed from 1) Y90 T93 L94 D97 R179 K229 R301 F302
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
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Biological Process
External links
PDB RCSB:1yys, PDBe:1yys, PDBj:1yys
PDBsum1yys
PubMed15835903
UniProtP13513|TRI5_FUSSP Trichodiene synthase (Gene Name=TRI5)

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