Structure of PDB 6j1o Chain A Binding Site BS02

Receptor Information
>6j1o Chain A (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 IDMTA
InChIInChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKeyWUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N
CACTVS 3.341CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC11 H15 N5 O3 S
Name5'-DEOXY-5'-METHYLTHIOADENOSINE
ChEMBLCHEMBL277041
DrugBankDB02282
ZINCZINC000004228245
PDB chain6j1o Chain A Residue 402 [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)		H133 L138
Binding residue
(residue number reindexed from 1)		H133 L138
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

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Molecular Function
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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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