Structure of PDB 6ix8 Chain B Binding Site BS02

Receptor Information
>6ix8 Chain B (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)		H133 L138 C175 R295 D296
Binding residue
(residue number reindexed from 1)		H135 L140 C177 R297 D298
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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