Structure of PDB 4pio Chain A Binding Site BS02

Receptor Information
>4pio Chain A (length=307) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEALRRDVRAGLTATQKSLPPKWFYDAVGSDLFDQITRLPEYYPTRTEAQ
ILRTRSAEIISAAGADTLVELGSGTSEKTRMLLDAMRDAELLRRFIPFDV
DAGVLRSAGAAIGAEYPGIEIDAVCGDFEEHLGKIPHVGRRLVVFLGSTI
GNLTPAPRAEFLSTLADTLQPGDSLLLGTDLVKDTGRLVRAYDDAAGVTA
AFNRNVLAVVNRELSADFDLDAFEHVAKWNSDEERIEMWLRARTAQHVRV
AALDLEVDFAAGEEMLTEVSDKFRPENVVAELAEAGLRQTHWWTDPAGDF
GLSLAVR
Ligand information
Ligand IDAVI
InChIInChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1
InChIKeyIMOBSLOLPCWZKQ-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)[CH](Cc1c[nH]cn1)C(O)=O
OpenEye OEToolkits 1.9.2CN(C)[C@@H](Cc1c[nH]cn1)C(=O)O
ACDLabs 12.01O=C(O)C(N(C)C)Cc1ncnc1
OpenEye OEToolkits 1.9.2CN(C)C(Cc1c[nH]cn1)C(=O)O
CACTVS 3.385CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O
FormulaC8 H13 N3 O2
NameN,N-dimethyl-L-histidine
ChEMBL
DrugBank
ZINCZINC000005887755
PDB chain4pio Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pio Ergothioneine Biosynthetic Methyltransferase EgtD Reveals the Structural Basis of Aromatic Amino Acid Betaine Biosynthesis.
Resolution1.506 Å
Binding residue
(original residue number in PDB)		Y56 G161 S162 T163 N166 Y206 E282 S284
Binding residue
(residue number reindexed from 1)		Y42 G147 S148 T149 N152 Y192 E268 S270
Annotation score2
Binding affinityMOAD: Kd=2uM
PDBbind-CN: -logKd/Ki=5.70,Kd=2uM
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:4pio, PDBe:4pio, PDBj:4pio
PDBsum4pio
PubMed25404173
UniProtA0R5M8|EGTD_MYCS2 Histidine N-alpha-methyltransferase (Gene Name=egtD)

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