Structure of PDB 6fnq Chain A Binding Site BS01

Receptor Information
>6fnq Chain A (length=322) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMALSLANYLAADSAAEALRRDVRAGLTATQKSLPPKWFYDAVGSDLFDQ
ITRLPEYYPTRTEAQILRTRSAEIISAAGADTLVELGSGTSEKTRMLLDA
MRDAELLRRFIPFDVDAGVLRSAGAAIGAEYPGIEIDAVCGDFEEHLGKI
PHVGRRLVVFLGSTIGNLTPAPRAEFLSTLADTLQPGDSLLLGTDLVKDT
GRLVRAYDDAAGVTAAFNRNVLAVVNRELSADFDLDAFEHVAKWNSDEER
IEMWLRARTAQHVRVAALDLEVDFAAGEEMLTEVSCKFRPENVVAELAEA
GLRQTHWWTDPAGDFGLSLAVR
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 A 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 T163 N166 Y206 E282 S284
Binding residue
(residue number reindexed from 1)		F48 Y57 T164 N167 Y207 E283 S285
Annotation score5
Binding affinityMOAD: Kd=26uM
PDBbind-CN: -logKd/Ki=4.59,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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