Structure of PDB 6j1o Chain B Binding Site BS01

Receptor Information
>6j1o Chain B (length=387) Species: 332952 (Aspergillus flavus NRRL3357) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
METVAAIKTLIQQLAQSTDQFGRAEINDALRELQYSLETPFDTVMRMSLD
TCQVAVARIGSDLGLFKHLSQCASPQSAEELADHLGCGRELMSRLLRYMA
SVRMVQQTDDIKYISSNITQTLAVPGLEAGMRHAFENLWPVLMALPDFLA
ERKYPDIVDAKDTAFQKAFNTDQDCFHWLATQPTRIANFKVLLTDERTPN
FLSTFPLEKELGSWSAEPEKALFVDIGGGMGHACIRLREKYPNQPGRVIL
QDLPPVLQAAQATLPLSGIESMPHNFHTPQPVQGAKFYFLRLILRDFPDH
QALEILQNIVPAMDAESRIVIDDGVPPEKGARWAETGTDICIMSALGSKE
RTQRQWEELAAKAGLQLQALYQYTWPVVNAAMVFSLQ
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain6j1o Chain B Residue 401 [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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PDB6j1o Deciphering the regulatory and catalytic mechanisms of an unusual SAM-dependent enzyme.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L193 G227 G229 D252 L253 N275 F276 R291 I293
Binding residue
(residue number reindexed from 1)		L193 G227 G229 D252 L253 N275 F276 R291 I293
Annotation score4
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6j1o, PDBe:6j1o, PDBj:6j1o
PDBsum6j1o
PubMed31149354
UniProtB8NJH3|LEPI_ASPFN O-methyltransferase lepI (Gene Name=lepI)

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