Structure of PDB 6fnq Chain B Binding Site BS01

Receptor Information
>6fnq 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 IDAVJ
InChIInChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1
InChIKeyGPPYTCRVKHULJH-QMMMGPOBSA-O
SMILES
SoftwareSMILES
CACTVS 3.385C[N+](C)(C)[CH](Cc1[nH]cnc1)C(O)=O
ACDLabs 12.01O=C(O)C(Cc1cncn1)[N+](C)(C)C
CACTVS 3.385C[N+](C)(C)[C@@H](Cc1[nH]cnc1)C(O)=O
OpenEye OEToolkits 1.7.6C[N+](C)(C)C(Cc1cnc[nH]1)C(=O)O
OpenEye OEToolkits 1.7.6C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)O
FormulaC9 H16 N3 O2
NameN,N,N-trimethyl-histidine;
Hercynine
ChEMBL
DrugBank
ZINC
PDB chain6fnq 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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PDB6fnq Inhibition and Regulation of the Ergothioneine Biosynthetic Methyltransferase EgtD.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F47 Y56 N166 Y206 E282 S284
Binding residue
(residue number reindexed from 1)		F49 Y58 N168 Y208 E284 S286
Annotation score5
Binding affinityMOAD: Kd=26uM
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:6fnq, PDBe:6fnq, PDBj:6fnq
PDBsum6fnq
PubMed29658702
UniProtA0R5M8|EGTD_MYCS2 Histidine N-alpha-methyltransferase (Gene Name=egtD)

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