Structure of PDB 6fns Chain B Binding Site BS01

Receptor Information
>6fns Chain B (length=323) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMALSLANYLAADSAAEALRRDVRAGLTATQKSLPPKWFYDAVGSDLFD
QITRLPEYYPTRTEAQILRTRSAEIISAAGADTLVELGSGTSEKTRMLLD
AMRDAELLRRFIPFDVDAGVLRSAGAAIGAEYPGIEIDAVCGDFEEHLGK
IPHVGRRLVVFLGSTIGNLTPAPRAEFLSTLADTLQPGDSLLLGTDLVKD
TGRLVRAYDDAAGVTAAFNRNVLAVVNRELSADFDLDAFEHVAKWNSDEE
RIEMWLRARTAQHVRVAALDLEVDFAAGEEMLTEVSCKFRPENVVAELAE
AGLRQTHWWTDPAGDFGLSLAVR
Ligand information
Ligand IDDY8
InChIInChI=1S/C10H15N3O3/c14-10(15)9(5-8-6-11-7-12-8)13-1-3-16-4-2-13/h6-7,9H,1-5H2,(H,11,12)(H,14,15)/p+2/t9-/m0/s1
InChIKeyJPWIPIHZQZQXRJ-VIFPVBQESA-P
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[C@H](Cc1[nH]c[nH+]c1)[NH+]2CCOCC2
OpenEye OEToolkits 2.0.6c1c([nH]c[nH+]1)C[C@@H](C(=O)O)[NH+]2CCOCC2
OpenEye OEToolkits 2.0.6c1c([nH]c[nH+]1)CC(C(=O)O)[NH+]2CCOCC2
CACTVS 3.385OC(=O)[CH](Cc1[nH]c[nH+]c1)[NH+]2CCOCC2
FormulaC10 H17 N3 O3
NameMorpholinohistidine
ChEMBL
DrugBank
ZINC
PDB chain6fns Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fns Inhibition and Regulation of the Ergothioneine Biosynthetic Methyltransferase EgtD.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F47 Y56 G161 T163 N166 Y206 E282 S284
Binding residue
(residue number reindexed from 1)		F49 Y58 G163 T165 N168 Y208 E284 S286
Annotation score1
Binding affinityMOAD: Ki=93uM
Enzymatic activity
Enzyme Commision number 2.1.1.44: L-histidine N(alpha)-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008276 protein methyltransferase activity
GO:0052706 L-histidine N(alpha)-methyltransferase activity
Biological Process
GO:0032259 methylation
GO:0052699 ergothioneine biosynthetic process
GO:0052704 ergothioneine biosynthesis from histidine via gamma-glutamyl-hercynylcysteine sulfoxide

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6fns, PDBe:6fns, PDBj:6fns
PDBsum6fns
PubMed29658702
UniProtA0R5M8|EGTD_MYCS2 Histidine N-alpha-methyltransferase (Gene Name=egtD)

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