Structure of PDB 6fnr Chain B Binding Site BS01

Receptor Information
>6fnr 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 IDDYT
InChIInChI=1S/C6H7ClN2O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1H2,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeyJZLQYMHAXPPICX-YFKPBYRVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[CH](Cl)Cc1[nH]cnc1
CACTVS 3.385OC(=O)[C@@H](Cl)Cc1[nH]cnc1
OpenEye OEToolkits 2.0.6c1c([nH]cn1)CC(C(=O)O)Cl
OpenEye OEToolkits 2.0.6c1c([nH]cn1)C[C@@H](C(=O)O)Cl
FormulaC6 H7 Cl N2 O2
Name(2~{S})-2-chloranyl-3-(1~{H}-imidazol-5-yl)propanoic acid
ChEMBL
DrugBank
ZINCZINC000001571549
PDB chain6fnr Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fnr Inhibition and Regulation of the Ergothioneine Biosynthetic Methyltransferase EgtD.
Resolution1.83 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 score3
Binding affinityMOAD: Ki=2.6uM
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:6fnr, PDBe:6fnr, PDBj:6fnr
PDBsum6fnr
PubMed29658702
UniProtA0R5M8|EGTD_MYCS2 Histidine N-alpha-methyltransferase (Gene Name=egtD)

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