Structure of PDB 4pin Chain B Binding Site BS01

Receptor Information
>4pin Chain B (length=321) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMALSLANYLAADSAAEALRRDVRAGLTATQKSLPPKWFYDAVGSDLFD
QITRLPEYYPTRTEAQILRTRSAEIISAAGADTLVELGSSEKTRMLLDAM
RDAELLRRFIPFDVDAGVLRSAGAAIGAEYPGIEIDAVCGDFEEHLGKIP
HVGRRLVVFLGSTIGNLTPAPRAEFLSTLADTLQPGDSLLLGTDLVKDTG
RLVRAYDDAAGVTAAFNRNVLAVVNRELSADFDLDAFEHVAKWNSDEERI
EMWLRARTAQHVRVAALDLEVDFAAGEEMLTEVSCKFRPENVVAELAEAG
LRQTHWWTDPAGDFGLSLAVR
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 chain4pin 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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PDB4pin Ergothioneine Biosynthetic Methyltransferase EgtD Reveals the Structural Basis of Aromatic Amino Acid Betaine Biosynthesis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F47 Y56 T163 N166 Y206 E282 S284
Binding residue
(residue number reindexed from 1)		F49 Y58 T163 N166 Y206 E282 S284
Annotation score2
Binding affinityMOAD: Kd=4uM
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4pin, PDBe:4pin, PDBj:4pin
PDBsum4pin
PubMed25404173
UniProtA0R5M8|EGTD_MYCS2 Histidine N-alpha-methyltransferase (Gene Name=egtD)

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