Structure of PDB 6ix8 Chain A Binding Site BS03

Receptor Information
>6ix8 Chain A (length=389) Species: 332952 (Aspergillus flavus NRRL3357) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAETVAAIKTLIQQLAQSTDQFGRAEINDALRELQYSLETPFDTVMRMS
LDTAQVAVARIGSDLGLFKHLSQCASPQSAEELADHLGCGRELMSRLLRY
MASVRMVQQTDDIKYISSNITQTLAVPGLEAGMRHAFENLWPVLMALPDF
LAERKYPDIVDAKDTAFQKAFNTDQDCFHWLATQPTRIANFKVLLTDERT
PNFLSTFPLEKELGSWSAEPEKALFVDIGGGMGHACIRLREKYPNQPGRV
ILQDLPPVLQAAQATLPLSGIESMPHNFHTPQPVQGAKFYFLRLILRDFP
DHQALEILQNIVPAMDAESRIVIDDGVPPEKGARWAETGTDICIMSALGS
KERTQRQWEELAAKAGLQLQALYQYTWPVVNAAMVFSLQ
Ligand information
Ligand IDB3O
InChIInChI=1S/C22H25NO2/c1-14-7-6-10-17-12-11-15(2)22(19(14)17)20(24)18(13-23-21(22)25)16-8-4-3-5-9-16/h3-5,8-9,11-15,17,19H,6-7,10H2,1-2H3,(H,23,25)/t14-,15+,17-,19+,22+/m0/s1
InChIKeyBELTVPCRHYWOEN-HPLJPIIASA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1CCC[CH]2C=C[CH](C)[C]3([CH]12)C(=O)NC=C(C3=O)c4ccccc4
OpenEye OEToolkits 2.0.6CC1CCCC2C1C3(C(C=C2)C)C(=O)C(=CNC3=O)c4ccccc4
CACTVS 3.385C[C@H]1CCC[C@H]2C=C[C@@H](C)[C@]3([C@H]12)C(=O)NC=C(C3=O)c4ccccc4
OpenEye OEToolkits 2.0.6C[C@H]1CCC[C@@H]2[C@@H]1[C@]3([C@@H](C=C2)C)C(=O)C(=CNC3=O)c4ccccc4
ACDLabs 12.01C2(C)C=CC1CCCC(C1C23C(=O)NC=C(C3=O)c4ccccc4)C
FormulaC22 H25 N O2
Name(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione
ChEMBL
DrugBank
ZINC
PDB chain6ix8 Chain B Residue 408 [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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PDB6ix8 Structural basis for stereoselective dehydration and hydrogen-bonding catalysis by the SAM-dependent pericyclase LepI.
Resolution1.659 Å
Binding residue
(original residue number in PDB)		M45 L49
Binding residue
(residue number reindexed from 1)		M47 L51
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0032259 methylation

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Molecular Function
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Biological Process
External links
PDB RCSB:6ix8, PDBe:6ix8, PDBj:6ix8
PDBsum6ix8
PubMed31332284
UniProtB8NJH3|LEPI_ASPFN O-methyltransferase lepI (Gene Name=lepI)

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